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Calcium in PDB 1q7b: The Structure of Betaketoacyl-[Acp] Reductase From E. Coli in Complex with Nadp+

Enzymatic activity of The Structure of Betaketoacyl-[Acp] Reductase From E. Coli in Complex with Nadp+

All present enzymatic activity of The Structure of Betaketoacyl-[Acp] Reductase From E. Coli in Complex with Nadp+:
1.1.1.100;

Protein crystallography data

The structure of The Structure of Betaketoacyl-[Acp] Reductase From E. Coli in Complex with Nadp+, PDB code: 1q7b was solved by A.C.Price, Y.-M.Zhang, C.O.Rock, S.M.White, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.05
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 72.748, 76.182, 99.733, 90.00, 109.47, 90.00
R / Rfree (%) 20 / 22.1

Calcium Binding Sites:

The binding sites of Calcium atom in the The Structure of Betaketoacyl-[Acp] Reductase From E. Coli in Complex with Nadp+ (pdb code 1q7b). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 8 binding sites of Calcium where determined in the The Structure of Betaketoacyl-[Acp] Reductase From E. Coli in Complex with Nadp+, PDB code: 1q7b:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Calcium binding site 1 out of 8 in 1q7b

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Calcium binding site 1 out of 8 in the The Structure of Betaketoacyl-[Acp] Reductase From E. Coli in Complex with Nadp+


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of The Structure of Betaketoacyl-[Acp] Reductase From E. Coli in Complex with Nadp+ within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca9002

b:24.8
occ:1.00
 O A:THR234 2.4 23.2 1.0
O D:HOH1037 2.4 24.1 1.0
O A:HOH4037 2.4 33.4 1.0
O D:THR234 2.4 22.1 1.0
OE2 D:GLU233 2.4 24.1 1.0
OE2 A:GLU233 2.5 22.6 1.0
CD D:GLU233 3.2 24.2 1.0
CD A:GLU233 3.2 22.8 1.0
OE1 D:GLU233 3.5 23.4 1.0
OE1 A:GLU233 3.5 24.4 1.0
C A:THR234 3.6 23.5 1.0
C D:THR234 3.6 21.8 1.0
ND1 A:HIS236 4.2 24.9 1.0
CA A:LEU235 4.3 23.8 1.0
CA D:LEU235 4.3 22.8 1.0
ND1 D:HIS236 4.3 26.7 1.0
CG D:GLU233 4.3 21.3 1.0
N A:LEU235 4.4 23.0 1.0
CG A:GLU233 4.4 21.6 1.0
N D:LEU235 4.4 21.1 1.0
N A:THR234 4.5 22.0 1.0
N D:THR234 4.6 20.8 1.0
CA A:THR234 4.6 21.5 1.0
CA D:THR234 4.6 22.0 1.0
N A:HIS236 4.6 22.4 1.0
N D:HIS236 4.7 22.1 1.0
CE1 A:HIS236 4.8 21.8 1.0
CE1 D:HIS236 4.9 23.5 1.0
O D:HOH1051 4.9 36.1 1.0
CB A:THR234 4.9 21.9 1.0
O A:HOH4051 4.9 35.1 1.0
CB D:THR234 5.0 22.2 1.0

Calcium binding site 2 out of 8 in 1q7b

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Calcium binding site 2 out of 8 in the The Structure of Betaketoacyl-[Acp] Reductase From E. Coli in Complex with Nadp+


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of The Structure of Betaketoacyl-[Acp] Reductase From E. Coli in Complex with Nadp+ within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca9006

b:56.1
occ:1.00
 NZ A:LYS54 3.7 50.6 1.0
OE2 A:GLU76 4.3 44.6 1.0
O A:HOH1134 4.6 34.4 1.0
O A:HOH1063 4.6 29.4 1.0
CG A:LYS54 4.8 43.0 1.0
CD A:LYS54 4.8 45.6 1.0
CE A:LYS54 4.9 47.7 1.0

Calcium binding site 3 out of 8 in 1q7b

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Calcium binding site 3 out of 8 in the The Structure of Betaketoacyl-[Acp] Reductase From E. Coli in Complex with Nadp+


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of The Structure of Betaketoacyl-[Acp] Reductase From E. Coli in Complex with Nadp+ within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca9007

b:50.8
occ:1.00
 OD1 A:ASN145 2.5 30.7 1.0
O A:HOH1046 2.6 34.1 1.0
O A:HOH1159 2.7 49.6 1.0
O A:HOH2041 2.9 26.4 1.0
O A:HOH1056 3.0 47.1 1.0
CG A:ASN145 3.6 30.4 1.0
O A:HOH2082 3.9 53.5 1.0
ND2 A:ASN145 4.1 30.4 1.0
O A:HOH2077 4.5 36.1 1.0
N A:GLY146 4.7 26.7 1.0
O A:HOH1084 4.9 42.2 1.0
O B:HOH2050 4.9 28.1 1.0
CB A:ASN145 4.9 28.7 1.0
O A:GLY146 4.9 27.4 1.0
OE1 A:GLN203 5.0 34.7 1.0

Calcium binding site 4 out of 8 in 1q7b

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Calcium binding site 4 out of 8 in the The Structure of Betaketoacyl-[Acp] Reductase From E. Coli in Complex with Nadp+


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of The Structure of Betaketoacyl-[Acp] Reductase From E. Coli in Complex with Nadp+ within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca9001

b:25.0
occ:1.00
 O C:HOH2037 2.3 27.4 1.0
O B:HOH3037 2.4 24.6 1.0
O B:THR234 2.4 21.4 1.0
O C:THR234 2.4 19.2 1.0
OE2 B:GLU233 2.5 20.4 1.0
OE2 C:GLU233 2.5 23.5 1.0
CD B:GLU233 3.2 23.2 1.0
CD C:GLU233 3.3 23.1 1.0
OE1 B:GLU233 3.5 23.2 1.0
OE1 C:GLU233 3.6 24.5 1.0
C B:THR234 3.6 21.5 1.0
C C:THR234 3.6 21.7 1.0
ND1 C:HIS236 4.3 21.4 1.0
ND1 B:HIS236 4.3 26.2 1.0
CG B:GLU233 4.4 21.6 1.0
CA C:LEU235 4.4 21.2 1.0
CA B:LEU235 4.4 23.1 1.0
N B:LEU235 4.4 22.5 1.0
CG C:GLU233 4.4 22.5 1.0
N C:LEU235 4.4 18.8 1.0
N B:THR234 4.5 20.9 1.0
CA B:THR234 4.6 21.3 1.0
N C:THR234 4.6 21.1 1.0
CA C:THR234 4.7 21.3 1.0
N C:HIS236 4.7 19.9 1.0
N B:HIS236 4.7 23.1 1.0
CE1 B:HIS236 4.8 24.4 1.0
CE1 C:HIS236 4.8 21.4 1.0
O C:HOH2051 4.9 35.7 1.0
CB B:THR234 4.9 24.1 1.0
O B:HOH3051 4.9 37.2 1.0
CB C:THR234 5.0 22.1 1.0

Calcium binding site 5 out of 8 in 1q7b

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Calcium binding site 5 out of 8 in the The Structure of Betaketoacyl-[Acp] Reductase From E. Coli in Complex with Nadp+


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of The Structure of Betaketoacyl-[Acp] Reductase From E. Coli in Complex with Nadp+ within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca9003

b:42.3
occ:1.00
 O B:GLY50 2.2 34.9 1.0
O B:GLY53 2.3 35.6 1.0
O B:HOH2063 2.4 30.1 1.0
C B:GLY50 3.3 36.0 1.0
C B:GLY53 3.5 37.3 1.0
N B:ALA51 4.1 35.9 1.0
N B:GLY53 4.2 38.3 1.0
CA B:ALA51 4.2 37.2 1.0
CA B:GLY50 4.2 35.9 1.0
CA B:GLY53 4.4 37.8 1.0
N B:LYS54 4.4 36.5 1.0
CA B:LYS54 4.5 37.0 1.0
C B:ALA51 4.6 38.0 1.0
O B:SER46 4.6 27.4 1.0
N B:GLY50 4.6 36.0 1.0
CB B:LYS54 4.6 38.8 1.0
N B:ASN52 4.9 38.2 1.0

Calcium binding site 6 out of 8 in 1q7b

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Calcium binding site 6 out of 8 in the The Structure of Betaketoacyl-[Acp] Reductase From E. Coli in Complex with Nadp+


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of The Structure of Betaketoacyl-[Acp] Reductase From E. Coli in Complex with Nadp+ within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca9008

b:60.1
occ:1.00
 O B:HOH2046 2.5 36.8 1.0
OD1 B:ASN145 2.5 25.1 1.0
O B:HOH1041 3.0 31.2 1.0
O B:HOH2056 3.2 46.1 1.0
CG B:ASN145 3.6 26.4 1.0
ND2 B:ASN145 4.0 25.5 1.0
N B:GLY146 4.7 26.2 1.0
O B:HOH2160 4.7 44.3 1.0
O B:GLY146 4.9 25.2 1.0
CB B:ASN145 4.9 24.5 1.0
O A:HOH1050 5.0 31.2 1.0

Calcium binding site 7 out of 8 in 1q7b

Go back to Calcium Binding Sites List in 1q7b
Calcium binding site 7 out of 8 in the The Structure of Betaketoacyl-[Acp] Reductase From E. Coli in Complex with Nadp+


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 7 of The Structure of Betaketoacyl-[Acp] Reductase From E. Coli in Complex with Nadp+ within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Ca9004

b:53.7
occ:1.00
 O C:HOH3046 2.5 32.9 1.0
OD1 C:ASN145 2.5 26.1 1.0
O C:HOH4041 2.8 31.6 1.0
O C:HOH3204 3.0 58.4 1.0
O C:HOH3056 3.2 44.8 1.0
O C:HOH3209 3.4 60.3 1.0
CG C:ASN145 3.6 26.8 1.0
O C:HOH4082 3.9 41.5 1.0
ND2 C:ASN145 4.1 26.2 1.0
N C:GLY146 4.6 22.5 1.0
O C:HOH4077 4.7 42.3 1.0
O D:HOH4050 4.8 26.4 1.0
O C:HOH3084 4.8 37.5 1.0
O C:GLY146 4.8 24.7 1.0
CB C:ASN145 4.9 23.1 1.0

Calcium binding site 8 out of 8 in 1q7b

Go back to Calcium Binding Sites List in 1q7b
Calcium binding site 8 out of 8 in the The Structure of Betaketoacyl-[Acp] Reductase From E. Coli in Complex with Nadp+


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 8 of The Structure of Betaketoacyl-[Acp] Reductase From E. Coli in Complex with Nadp+ within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca9005

b:55.0
occ:1.00
 O D:HOH4213 2.3 52.8 1.0
OD1 D:ASN145 2.4 24.0 1.0
O D:HOH4046 2.7 37.3 1.0
O D:HOH3041 2.7 30.2 1.0
O D:HOH4214 2.9 51.0 1.0
O D:HOH4056 3.1 49.2 1.0
CG D:ASN145 3.5 24.7 1.0
O D:HOH3082 3.6 52.5 1.0
ND2 D:ASN145 3.9 22.0 1.0
O D:HOH4241 4.3 53.8 1.0
O D:HOH3077 4.5 43.9 1.0
O C:HOH3050 4.6 30.7 1.0
N D:GLY146 4.7 26.1 1.0
O D:HOH4225 4.7 53.5 1.0
CB D:ASN145 4.8 24.1 1.0
OE1 D:GLN203 4.9 31.7 1.0
O D:GLY146 4.9 27.6 1.0

Reference:

A.C.Price, Y.-M.Zhang, C.O.Rock, S.M.White. Cofactor-Induced Conformational Rearrangements Establish A Catalytically Competent Active Site and A Proton Relay Conduit in Fabg Structure V. 12 417 2004.
ISSN: ISSN 0969-2126
PubMed: 15016358
DOI: 10.1016/J.STR.2004.02.008
Page generated: Thu Jul 11 14:00:58 2024

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