Calcium in PDB 7vus: Crystal Structure of ALLEYCAT9 with 5-Nitro-Benzotriazole

The structure of Crystal Structure of ALLEYCAT9 with 5-Nitro-Benzotriazole, PDB code: 7vus was solved by J.R.H.Tame, I.V.Korendovych, E.Margheritis, K.Takahashi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	12.98 / 1.70
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	82.971, 82.971, 104.067, 90, 90, 90
R / Rfree (%)	21.4 / 25.2

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>>> Page 1 <<< Page 2, Binding sites: 11 - 15;

Binding sites:

The binding sites of Calcium atom in the Crystal Structure of ALLEYCAT9 with 5-Nitro-Benzotriazole (pdb code 7vus). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 15 binding sites of Calcium where determined in the Crystal Structure of ALLEYCAT9 with 5-Nitro-Benzotriazole, PDB code: 7vus:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Calcium binding site 1 out of 15 in the Crystal Structure of ALLEYCAT9 with 5-Nitro-Benzotriazole


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of ALLEYCAT9 with 5-Nitro-Benzotriazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca102 b:12.4 occ:1.00 O A:GLN60 2.2 17.1 1.0 OD1 A:ASP56 2.4 13.9 1.0 OD1 A:ASP54 2.4 13.7 1.0 O A:HOH215 2.4 13.4 1.0 OE1 A:GLU65 2.5 14.3 1.0 OD1 A:ASP58 2.5 12.8 1.0 OE2 A:GLU65 2.6 15.1 1.0 CD A:GLU65 2.9 14.7 1.0 CG A:ASP56 3.1 16.0 1.0 OD2 A:ASP56 3.3 15.4 1.0 CG A:ASP58 3.3 16.6 1.0 CG A:ASP54 3.5 17.1 1.0 C A:GLN60 3.5 14.1 1.0 H A:ASP58 3.5 14.0 1.0 H A:GLN60 3.6 13.0 1.0 H A:ASP56 3.6 16.8 1.0 OD2 A:ASP58 3.6 14.4 1.0 HA A:ASP54 3.7 21.1 1.0 H A:ASN62 3.7 15.8 1.0 HA A:VAL61 3.7 15.7 1.0 HB2 A:GLN60 4.0 14.9 1.0 H A:GLY57 4.0 14.6 1.0 OD2 A:ASP54 4.2 12.2 1.0 N A:GLN60 4.2 10.8 1.0 N A:ASP58 4.2 11.7 1.0 CA A:GLN60 4.3 12.6 1.0 N A:ASP56 4.3 14.0 1.0 CA A:ASP54 4.3 17.5 1.0 CB A:ASP54 4.4 16.6 1.0 N A:VAL61 4.4 11.6 1.0 CB A:ASP56 4.4 14.9 1.0 CG A:GLU65 4.4 17.3 1.0 N A:GLY57 4.4 12.1 1.0 N A:ASN62 4.4 13.2 1.0 CA A:VAL61 4.5 13.1 1.0 HB2 A:ASP54 4.5 19.9 1.0 H A:ILE55 4.5 15.3 1.0 H A:GLY59 4.5 16.9 1.0 CB A:ASP58 4.5 10.3 1.0 C A:ASP54 4.5 13.2 1.0 CB A:GLN60 4.7 12.4 1.0 N A:ILE55 4.7 12.8 1.0 CA A:ASP56 4.7 16.8 1.0 HB3 A:ASN62 4.7 21.9 1.0 O A:HOH216 4.7 22.4 1.0 HB3 A:ASP58 4.8 12.4 1.0 C A:ASP56 4.8 16.0 1.0 HG3 A:GLU65 4.8 20.8 1.0 CA A:ASP58 4.8 13.8 1.0 HB3 A:ASP56 4.8 18.0 1.0 ND2 A:ASN62 4.8 14.8 1.0 HG2 A:GLU65 4.8 20.8 1.0 N A:GLY59 4.9 14.1 1.0 HD22 A:ASN62 4.9 17.7 1.0 CG A:ASN62 4.9 14.8 1.0 C A:VAL61 4.9 13.1 1.0 HD21 A:ASN62 5.0 17.7 1.0

Calcium binding site 2 out of 15 in the Crystal Structure of ALLEYCAT9 with 5-Nitro-Benzotriazole


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of ALLEYCAT9 with 5-Nitro-Benzotriazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca103 b:16.0 occ:1.00 OD1 A:ASP20 2.3 21.6 1.0 O A:TYR24 2.4 16.5 1.0 OD1 A:ASN22 2.4 15.4 1.0 OE1 A:GLU29 2.4 13.0 1.0 OD1 A:ASP18 2.4 19.0 1.0 OE2 A:GLU29 2.5 23.1 1.0 CD A:GLU29 2.8 19.7 1.0 CG A:ASP20 3.3 20.9 1.0 CG A:ASN22 3.3 18.5 1.0 H A:ASN22 3.4 25.9 1.0 HA A:ASP18 3.4 30.4 1.0 H A:ASP20 3.5 31.0 1.0 CG A:ASP18 3.5 18.9 1.0 C A:TYR24 3.5 14.6 1.0 H A:TYR24 3.5 20.5 1.0 OD2 A:ASP20 3.7 22.4 1.0 HD21 A:ASN22 3.8 17.4 1.0 HB2 A:TYR24 3.8 18.7 1.0 HA A:ILE25 3.8 18.4 1.0 H A:SER26 3.9 13.5 1.0 ND2 A:ASN22 3.9 14.5 1.0 CA A:ASP18 4.1 25.3 1.0 H A:GLY21 4.1 26.4 1.0 H A:LYS19 4.2 28.6 1.0 N A:ASN22 4.2 21.6 1.0 CB A:ASP18 4.2 22.5 1.0 N A:TYR24 4.3 17.0 1.0 N A:ASP20 4.3 25.8 1.0 CG A:GLU29 4.3 21.1 1.0 C A:ASP18 4.3 27.9 1.0 CA A:TYR24 4.3 18.7 1.0 OD2 A:ASP18 4.4 18.0 1.0 HB2 A:ASP18 4.4 27.1 1.0 CB A:ASN22 4.4 20.1 1.0 N A:LYS19 4.4 23.8 1.0 HB3 A:ASN22 4.4 24.1 1.0 N A:ILE25 4.5 14.8 1.0 CB A:TYR24 4.5 15.6 1.0 N A:GLY21 4.5 22.0 1.0 CB A:ASP20 4.5 27.7 1.0 CA A:ILE25 4.5 15.3 1.0 N A:SER26 4.6 11.2 1.0 HG3 A:GLU29 4.6 25.3 1.0 HB3 A:SER26 4.6 16.2 1.0 HD22 A:ASN22 4.7 17.4 1.0 H A:GLY23 4.7 15.4 1.0 CA A:ASN22 4.7 14.2 1.0 CA A:ASP20 4.7 26.6 1.0 HG2 A:GLU29 4.7 25.3 1.0 C A:ASP20 4.8 24.3 1.0 HB3 A:TYR24 4.8 18.7 1.0 HB3 A:ASP20 4.9 33.3 1.0 O A:ASP18 4.9 20.3 1.0 N A:GLY23 4.9 12.8 1.0 C A:ASN22 5.0 18.9 1.0 HB2 A:GLU29 5.0 19.1 1.0

Calcium binding site 3 out of 15 in the Crystal Structure of ALLEYCAT9 with 5-Nitro-Benzotriazole


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure of ALLEYCAT9 with 5-Nitro-Benzotriazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca102 b:10.3 occ:1.00 O B:TYR24 2.2 12.0 1.0 OD1 B:ASP20 2.3 13.6 1.0 OD1 B:ASP18 2.4 13.4 1.0 OD1 B:ASN22 2.4 13.5 1.0 O B:HOH223 2.5 15.6 1.0 OE2 B:GLU29 2.5 13.3 1.0 OE1 B:GLU29 2.5 11.1 1.0 CD B:GLU29 2.9 10.2 1.0 CG B:ASN22 3.3 13.6 1.0 C B:TYR24 3.4 12.4 1.0 CG B:ASP20 3.4 13.1 1.0 H B:ASP20 3.4 17.4 1.0 H B:ASN22 3.5 16.9 1.0 CG B:ASP18 3.5 13.5 1.0 H B:TYR24 3.5 12.3 1.0 HA B:ASP18 3.6 15.4 1.0 HD21 B:ASN22 3.6 19.1 1.0 HA B:ILE25 3.6 10.6 1.0 ND2 B:ASN22 3.8 15.9 1.0 OD2 B:ASP20 3.9 14.7 1.0 HB2 B:TYR24 3.9 15.2 1.0 H B:SER26 4.0 13.1 1.0 N B:TYR24 4.2 10.2 1.0 CA B:ASP18 4.2 12.8 1.0 CA B:TYR24 4.2 10.1 1.0 N B:ASP20 4.3 14.5 1.0 N B:ILE25 4.3 11.2 1.0 OD2 B:ASP18 4.3 12.3 1.0 N B:ASN22 4.3 14.1 1.0 CB B:ASP18 4.3 12.4 1.0 H B:LYS19 4.3 19.8 1.0 H B:GLY21 4.3 14.1 1.0 CA B:ILE25 4.4 8.8 1.0 CG B:GLU29 4.4 11.7 1.0 HB2 B:ASP18 4.4 15.0 1.0 C B:ASP18 4.5 16.6 1.0 CB B:ASN22 4.5 13.9 1.0 N B:LYS19 4.5 16.5 1.0 CB B:TYR24 4.5 12.7 1.0 N B:SER26 4.6 10.9 1.0 CB B:ASP20 4.6 14.6 1.0 N B:GLY21 4.6 11.7 1.0 HD22 B:ASN22 4.6 19.1 1.0 HB3 B:ASN22 4.6 16.7 1.0 HG3 B:GLU29 4.7 14.1 1.0 H B:GLY23 4.7 15.4 1.0 HB3 B:SER26 4.7 13.5 1.0 CA B:ASP20 4.7 13.1 1.0 C B:ASP20 4.8 17.9 1.0 HG2 B:GLU29 4.8 14.1 1.0 CA B:ASN22 4.8 12.4 1.0 HB3 B:TYR24 4.9 15.2 1.0 C B:ILE25 4.9 9.2 1.0 OE1 B:GLN60 4.9 15.3 1.0 HB3 B:ASP20 4.9 17.5 1.0 N B:GLY23 5.0 12.8 1.0 HB2 B:GLU29 5.0 12.9 1.0

Calcium binding site 4 out of 15 in the Crystal Structure of ALLEYCAT9 with 5-Nitro-Benzotriazole


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Crystal Structure of ALLEYCAT9 with 5-Nitro-Benzotriazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca103 b:11.7 occ:1.00 O B:GLN60 2.3 13.4 1.0 OD1 B:ASP54 2.3 14.7 1.0 OD1 B:ASP56 2.3 15.5 1.0 O B:HOH213 2.4 15.5 1.0 OE1 B:GLU65 2.5 13.6 1.0 OD1 B:ASP58 2.5 17.5 1.0 OE2 B:GLU65 2.6 14.5 1.0 CD B:GLU65 2.9 13.9 1.0 CG B:ASP58 3.3 19.7 1.0 CG B:ASP56 3.4 20.9 1.0 CG B:ASP54 3.4 13.4 1.0 H B:ASP58 3.5 17.1 1.0 C B:GLN60 3.5 13.2 1.0 H B:ASP56 3.5 18.4 1.0 H B:GLN60 3.5 12.3 1.0 HA B:ASP54 3.5 12.6 1.0 OD2 B:ASP58 3.7 17.3 1.0 HA B:VAL61 3.8 14.1 1.0 H B:ASN62 3.9 16.7 1.0 OD2 B:ASP56 3.9 22.9 1.0 H B:GLY57 4.0 17.4 1.0 HB2 B:GLN60 4.0 14.2 1.0 CA B:ASP54 4.2 10.5 1.0 OD2 B:ASP54 4.2 13.2 1.0 N B:GLN60 4.2 10.2 1.0 N B:ASP56 4.2 15.3 1.0 CB B:ASP54 4.2 10.2 1.0 N B:ASP58 4.3 14.2 1.0 CA B:GLN60 4.3 13.0 1.0 HB2 B:ASP54 4.3 12.3 1.0 N B:VAL61 4.4 11.5 1.0 H B:ILE55 4.4 13.1 1.0 C B:ASP54 4.4 13.4 1.0 CG B:GLU65 4.4 14.4 1.0 N B:GLY57 4.4 14.5 1.0 CA B:VAL61 4.5 11.7 1.0 CB B:ASP58 4.5 20.1 1.0 N B:ILE55 4.5 10.9 1.0 N B:ASN62 4.5 13.9 1.0 CB B:ASP56 4.5 17.9 1.0 H B:GLY59 4.7 17.8 1.0 CB B:GLN60 4.7 11.8 1.0 CA B:ASP56 4.7 17.4 1.0 HB3 B:ASP58 4.7 24.2 1.0 C B:ASP56 4.8 18.7 1.0 HG3 B:GLU65 4.8 17.4 1.0 HG2 B:GLU65 4.8 17.4 1.0 CA B:ASP58 4.8 13.5 1.0 HB3 B:ASP56 4.9 21.5 1.0 ND2 B:ASN62 4.9 13.4 1.0 HB2 B:GLU65 4.9 14.6 1.0 HD21 B:ASN62 4.9 16.1 1.0 O B:ASP54 5.0 11.6 1.0 CG B:ASN62 5.0 12.9 1.0 N B:GLY59 5.0 14.8 1.0 C B:VAL61 5.0 11.8 1.0

Calcium binding site 5 out of 15 in the Crystal Structure of ALLEYCAT9 with 5-Nitro-Benzotriazole


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Crystal Structure of ALLEYCAT9 with 5-Nitro-Benzotriazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca104 b:19.1 occ:1.00 OD2 D:ASP43 2.3 22.5 1.0 O B:HOH207 2.3 13.8 1.0 OXT B:LYS73 2.3 21.0 1.0 O B:HOH236 2.4 22.2 1.0 CG D:ASP43 3.3 16.1 1.0 C B:LYS73 3.3 27.4 1.0 O B:LYS73 3.6 22.8 1.0 H D:ASP43 3.8 16.3 1.0 OD1 D:ASP43 4.0 13.4 1.0 HB2 D:ASP43 4.0 19.2 1.0 CB D:ASP43 4.3 15.9 1.0 N D:ASP43 4.5 13.6 1.0 CA B:LYS73 4.7 28.1 1.0 HB3 B:LYS73 4.8 35.5 1.0 HA D:THR42 4.9 15.9 1.0 O D:HOH413 4.9 18.5 1.0 HA B:LYS73 4.9 33.7 1.0

Calcium binding site 6 out of 15 in the Crystal Structure of ALLEYCAT9 with 5-Nitro-Benzotriazole


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Crystal Structure of ALLEYCAT9 with 5-Nitro-Benzotriazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca105 b:29.8 occ:1.00 O B:HOH238 2.3 24.3 1.0 O B:ARG51 2.3 11.6 1.0 O B:ASP54 2.3 11.6 1.0 O B:HOH225 2.3 18.4 1.0 C B:ASP54 3.3 13.4 1.0 HB3 B:ASP54 3.5 12.3 1.0 C B:ARG51 3.5 14.2 1.0 HG2 B:ARG51 3.5 23.3 1.0 HA B:GLU52 3.5 15.5 1.0 HA B:ILE55 3.8 18.5 1.0 HA2 B:GLY57 4.1 17.8 1.0 CA B:ASP54 4.1 10.5 1.0 H B:ASP54 4.1 13.4 1.0 CB B:ASP54 4.1 10.2 1.0 CA B:GLU52 4.2 12.9 1.0 N B:ILE55 4.2 10.9 1.0 H B:GLY57 4.2 17.4 1.0 N B:ASP54 4.3 11.1 1.0 O B:GLU52 4.3 11.7 1.0 N B:GLU52 4.3 12.3 1.0 CA B:ILE55 4.3 15.4 1.0 O B:ILE55 4.3 16.1 1.0 C B:GLU52 4.4 14.7 1.0 CG B:ARG51 4.4 19.4 1.0 HA B:ARG51 4.4 16.0 1.0 O A:HOH205 4.4 16.7 1.0 HG3 B:ARG51 4.4 23.3 1.0 C B:ILE55 4.5 12.3 1.0 CG B:ASP54 4.5 13.4 1.0 CA B:ARG51 4.5 13.3 1.0 HH11 B:ARG51 4.6 24.1 1.0 N B:GLY57 4.7 14.5 1.0 OD2 B:ASP54 4.8 13.2 1.0 CA B:GLY57 4.8 14.8 1.0 OE1 B:GLU52 4.8 25.9 1.0 NH1 B:ARG51 4.9 20.1 1.0 O B:HOH211 4.9 15.7 1.0 HH12 B:ARG51 5.0 24.1 1.0 HB2 B:ASP54 5.0 12.3 1.0 H B:ILE55 5.0 13.1 1.0 HA B:ASP54 5.0 12.6 1.0

Calcium binding site 7 out of 15 in the Crystal Structure of ALLEYCAT9 with 5-Nitro-Benzotriazole


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 7 of Crystal Structure of ALLEYCAT9 with 5-Nitro-Benzotriazole within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca102 b:14.6 occ:1.00 OD1 C:ASP18 2.3 17.5 1.0 O C:TYR24 2.3 20.0 1.0 OD1 C:ASP20 2.3 16.9 1.0 OD1 C:ASN22 2.3 15.4 1.0 O C:HOH201 2.4 22.1 1.0 OE1 C:GLU29 2.4 14.1 1.0 OE2 C:GLU29 2.6 22.2 1.0 CD C:GLU29 2.8 23.0 1.0 H C:ASN22 3.3 17.1 1.0 CG C:ASP18 3.3 15.2 1.0 CG C:ASN22 3.3 14.3 1.0 CG C:ASP20 3.4 18.7 1.0 HA C:ASP18 3.4 22.5 1.0 C C:TYR24 3.5 19.5 1.0 H C:TYR24 3.5 19.5 1.0 H C:ASP20 3.5 21.0 1.0 HD21 C:ASN22 3.7 21.2 1.0 HA C:ILE25 3.8 19.3 1.0 OD2 C:ASP20 3.8 21.7 1.0 H C:SER26 3.9 18.1 1.0 ND2 C:ASN22 3.9 17.6 1.0 H C:GLY21 4.0 18.5 1.0 HB2 C:TYR24 4.0 19.9 1.0 OD2 C:ASP18 4.1 14.1 1.0 CA C:ASP18 4.1 18.7 1.0 N C:ASN22 4.1 14.3 1.0 CB C:ASP18 4.2 14.7 1.0 N C:TYR24 4.2 16.2 1.0 H C:LYS19 4.2 22.1 1.0 N C:ASP20 4.3 17.5 1.0 CA C:TYR24 4.3 14.5 1.0 HB2 C:ASP18 4.3 17.7 1.0 C C:ASP18 4.4 17.1 1.0 CG C:GLU29 4.4 17.0 1.0 CB C:ASN22 4.4 13.7 1.0 N C:ILE25 4.4 14.7 1.0 N C:GLY21 4.4 15.4 1.0 N C:LYS19 4.4 18.4 1.0 CA C:ILE25 4.5 16.0 1.0 HB3 C:ASN22 4.5 16.4 1.0 N C:SER26 4.5 15.1 1.0 HB3 C:SER26 4.6 23.9 1.0 CB C:ASP20 4.6 17.8 1.0 H C:GLY23 4.6 18.3 1.0 HD22 C:ASN22 4.7 21.2 1.0 HG3 C:GLU29 4.7 20.4 1.0 CB C:TYR24 4.7 16.6 1.0 CA C:ASN22 4.7 15.0 1.0 CA C:ASP20 4.8 18.3 1.0 HG2 C:GLU29 4.8 20.4 1.0 C C:ASP20 4.8 19.8 1.0 N C:GLY23 4.9 15.2 1.0 C C:ILE25 4.9 19.4 1.0 HB3 C:ASP20 4.9 21.3 1.0 HB2 C:GLU29 5.0 21.6 1.0 O C:ASP18 5.0 17.8 1.0 C C:ASN22 5.0 14.4 1.0

Calcium binding site 8 out of 15 in the Crystal Structure of ALLEYCAT9 with 5-Nitro-Benzotriazole


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 8 of Crystal Structure of ALLEYCAT9 with 5-Nitro-Benzotriazole within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca103 b:18.0 occ:1.00 OD1 C:ASP56 2.3 22.9 1.0 OD1 C:ASP54 2.3 17.7 1.0 O C:GLN60 2.3 19.3 1.0 O C:HOH217 2.4 21.1 1.0 OE2 C:GLU65 2.5 18.9 1.0 OE1 C:GLU65 2.5 21.3 1.0 OD1 C:ASP58 2.5 22.9 1.0 CD C:GLU65 2.9 18.6 1.0 H C:ASP58 3.4 30.1 1.0 CG C:ASP58 3.4 24.1 1.0 CG C:ASP56 3.4 28.9 1.0 CG C:ASP54 3.4 18.2 1.0 HA C:ASP54 3.5 20.1 1.0 H C:GLN60 3.5 19.4 1.0 C C:GLN60 3.5 16.6 1.0 H C:ASP56 3.6 27.6 1.0 HA C:VAL61 3.7 21.9 1.0 OD2 C:ASP58 3.7 24.7 1.0 H C:GLY57 3.8 23.1 1.0 OD2 C:ASP56 4.0 26.1 1.0 H C:ASN62 4.0 23.3 1.0 HB2 C:GLN60 4.1 23.4 1.0 CA C:ASP54 4.1 16.7 1.0 CB C:ASP54 4.2 16.1 1.0 N C:ASP58 4.2 25.1 1.0 N C:GLN60 4.2 16.1 1.0 OD2 C:ASP54 4.2 19.4 1.0 HB2 C:ASP54 4.2 19.4 1.0 H C:ILE55 4.2 21.0 1.0 N C:ASP56 4.3 23.0 1.0 CA C:GLN60 4.4 18.9 1.0 N C:GLY57 4.4 19.2 1.0 CG C:GLU65 4.4 18.6 1.0 C C:ASP54 4.4 17.1 1.0 N C:VAL61 4.4 13.8 1.0 N C:ILE55 4.4 17.5 1.0 CA C:VAL61 4.5 18.3 1.0 CB C:ASP56 4.5 27.4 1.0 CB C:ASP58 4.5 26.0 1.0 N C:ASN62 4.6 19.4 1.0 HB3 C:ASP58 4.7 31.2 1.0 HG3 C:GLU65 4.7 22.3 1.0 CB C:GLN60 4.8 19.5 1.0 HG2 C:GLU65 4.8 22.3 1.0 CA C:ASP56 4.8 23.2 1.0 HB3 C:ASP56 4.8 32.9 1.0 H C:GLY59 4.8 23.4 1.0 CA C:ASP58 4.8 24.3 1.0 C C:ASP56 4.8 23.5 1.0 O C:ASP54 5.0 16.9 1.0 HB2 C:GLU65 5.0 24.7 1.0 ND2 C:ASN62 5.0 28.5 1.0

Calcium binding site 9 out of 15 in the Crystal Structure of ALLEYCAT9 with 5-Nitro-Benzotriazole


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 9 of Crystal Structure of ALLEYCAT9 with 5-Nitro-Benzotriazole within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca104 b:23.1 occ:1.00 O C:ARG15 2.4 21.5 1.0 O C:HOH216 2.5 24.4 1.0 O C:ASP18 2.6 17.8 1.0 C C:ARG15 3.4 21.3 1.0 HB3 C:ARG15 3.4 20.7 1.0 HA C:ARG15 3.5 20.9 1.0 C C:ASP18 3.6 17.1 1.0 HA C:LYS19 3.7 22.0 1.0 CA C:ARG15 3.8 17.4 1.0 HA2 C:GLY21 3.9 20.4 1.0 HB3 C:ASP18 3.9 17.7 1.0 CB C:ARG15 4.1 17.2 1.0 H C:GLY21 4.2 18.5 1.0 CA C:LYS19 4.4 18.3 1.0 O C:LYS19 4.5 22.0 1.0 HA C:VAL16 4.5 23.2 1.0 N C:LYS19 4.5 18.4 1.0 H C:ASP18 4.5 20.5 1.0 N C:VAL16 4.5 19.7 1.0 CA C:GLY21 4.5 17.0 1.0 HA3 C:GLY21 4.5 20.4 1.0 C C:LYS19 4.5 17.0 1.0 N C:GLY21 4.6 15.4 1.0 CA C:ASP18 4.6 18.7 1.0 CB C:ASP18 4.6 14.7 1.0 HG2 C:ARG15 4.7 26.4 1.0 HB2 C:ARG15 4.7 20.7 1.0 N C:ASP18 4.8 17.1 1.0 HD2 C:ARG15 4.8 25.3 1.0 CA C:VAL16 4.9 19.4 1.0 HD3 C:LYS19 4.9 47.7 1.0 CG C:ARG15 4.9 22.0 1.0 CG C:ASP18 5.0 15.2 1.0 C C:VAL16 5.0 24.2 1.0 O C:VAL16 5.0 22.2 1.0

Calcium binding site 10 out of 15 in the Crystal Structure of ALLEYCAT9 with 5-Nitro-Benzotriazole


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 10 of Crystal Structure of ALLEYCAT9 with 5-Nitro-Benzotriazole within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca302 b:12.6 occ:1.00 O D:GLN60 2.3 14.7 1.0 OD1 D:ASP54 2.3 13.0 1.0 OD1 D:ASP56 2.3 17.0 1.0 OD1 D:ASP58 2.4 18.4 1.0 O D:HOH423 2.5 15.9 1.0 OE1 D:GLU65 2.5 12.2 1.0 OE2 D:GLU65 2.6 13.7 1.0 CD D:GLU65 2.9 13.2 1.0 CG D:ASP58 3.3 20.7 1.0 CG D:ASP56 3.3 21.8 1.0 H D:ASP58 3.3 17.1 1.0 CG D:ASP54 3.4 15.5 1.0 C D:GLN60 3.5 11.8 1.0 H D:GLN60 3.5 14.6 1.0 H D:ASP56 3.6 17.8 1.0 HA D:ASP54 3.6 12.9 1.0 HA D:VAL61 3.7 15.4 1.0 OD2 D:ASP56 3.7 24.5 1.0 OD2 D:ASP58 3.8 21.0 1.0 H D:ASN62 3.8 17.4 1.0 H D:GLY57 3.8 20.4 1.0 HB2 D:GLN60 4.1 20.0 1.0 N D:ASP58 4.1 14.2 1.0 OD2 D:ASP54 4.1 14.9 1.0 N D:GLN60 4.2 12.1 1.0 CA D:ASP54 4.3 10.7 1.0 N D:ASP56 4.3 14.8 1.0 CB D:ASP54 4.3 13.1 1.0 N D:GLY57 4.3 17.0 1.0 CA D:GLN60 4.4 14.1 1.0 N D:VAL61 4.4 11.9 1.0 CB D:ASP58 4.4 16.7 1.0 CA D:VAL61 4.4 12.8 1.0 H D:ILE55 4.4 16.8 1.0 CG D:GLU65 4.4 14.3 1.0 N D:ASN62 4.5 14.5 1.0 HB2 D:ASP54 4.5 15.7 1.0 C D:ASP54 4.5 12.7 1.0 HB3 D:ASN62 4.5 16.8 1.0 CB D:ASP56 4.5 21.1 1.0 H D:GLY59 4.5 17.5 1.0 HB3 D:ASP58 4.5 20.1 1.0 N D:ILE55 4.6 14.0 1.0 CA D:ASP56 4.7 15.6 1.0 CA D:ASP58 4.7 17.9 1.0 C D:ASP56 4.7 18.8 1.0 CB D:GLN60 4.8 16.7 1.0 ND2 D:ASN62 4.8 20.2 1.0 HG3 D:GLU65 4.8 17.2 1.0 HB3 D:ASP56 4.8 25.4 1.0 HG2 D:GLU65 4.8 17.2 1.0 CG D:ASN62 4.9 18.1 1.0 N D:GLY59 4.9 14.6 1.0 HD22 D:ASN62 4.9 24.3 1.0 C D:VAL61 4.9 11.6 1.0 HB2 D:GLU65 5.0 16.0 1.0

S.Bhattacharya, E.G.Margheritis, K.Takahashi, A.Kulesha, A.D'souza, I.Kim, J.H.Yoon, J.R.H.Tame, A.N.Volkov, O.V.Makhlynets, I.V.Korendovych. uc(Nmr)-Guided Directed Evolution. Nature V. 610 389 2022.
ISSN: ESSN 1476-4687
PubMed: 36198791
DOI: 10.1038/S41586-022-05278-9