Atomistry » Calcium » PDB 4llt-4m17 » 4lue
Atomistry »
  Calcium »
    PDB 4llt-4m17 »
      4lue »

Calcium in PDB 4lue: Crystal Structure of Hck in Complex with 7-[Trans-4-(4- Methylpiperazin-1-Yl)Cyclohexyl]-5-(4-Phenoxyphenyl)-7H-Pyrrolo[2,3- D]Pyrimidin-4-Amine (Resulting From Displacement of SKF86002)

Enzymatic activity of Crystal Structure of Hck in Complex with 7-[Trans-4-(4- Methylpiperazin-1-Yl)Cyclohexyl]-5-(4-Phenoxyphenyl)-7H-Pyrrolo[2,3- D]Pyrimidin-4-Amine (Resulting From Displacement of SKF86002)

All present enzymatic activity of Crystal Structure of Hck in Complex with 7-[Trans-4-(4- Methylpiperazin-1-Yl)Cyclohexyl]-5-(4-Phenoxyphenyl)-7H-Pyrrolo[2,3- D]Pyrimidin-4-Amine (Resulting From Displacement of SKF86002):
2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of Hck in Complex with 7-[Trans-4-(4- Methylpiperazin-1-Yl)Cyclohexyl]-5-(4-Phenoxyphenyl)-7H-Pyrrolo[2,3- D]Pyrimidin-4-Amine (Resulting From Displacement of SKF86002), PDB code: 4lue was solved by L.J.Parker, A.Tanaka, N.Handa, K.Honda, Y.Tomabechi, M.Shirouzu, S.Yokoyama, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.77 / 3.04
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 73.400, 93.530, 181.490, 90.00, 90.00, 90.00
R / Rfree (%) 20.5 / 25.6

Other elements in 4lue:

The structure of Crystal Structure of Hck in Complex with 7-[Trans-4-(4- Methylpiperazin-1-Yl)Cyclohexyl]-5-(4-Phenoxyphenyl)-7H-Pyrrolo[2,3- D]Pyrimidin-4-Amine (Resulting From Displacement of SKF86002) also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Hck in Complex with 7-[Trans-4-(4- Methylpiperazin-1-Yl)Cyclohexyl]-5-(4-Phenoxyphenyl)-7H-Pyrrolo[2,3- D]Pyrimidin-4-Amine (Resulting From Displacement of SKF86002) (pdb code 4lue). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of Hck in Complex with 7-[Trans-4-(4- Methylpiperazin-1-Yl)Cyclohexyl]-5-(4-Phenoxyphenyl)-7H-Pyrrolo[2,3- D]Pyrimidin-4-Amine (Resulting From Displacement of SKF86002), PDB code: 4lue:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 4lue

Go back to Calcium Binding Sites List in 4lue
Calcium binding site 1 out of 2 in the Crystal Structure of Hck in Complex with 7-[Trans-4-(4- Methylpiperazin-1-Yl)Cyclohexyl]-5-(4-Phenoxyphenyl)-7H-Pyrrolo[2,3- D]Pyrimidin-4-Amine (Resulting From Displacement of SKF86002)


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 Hck in Complex with 7-[Trans-4-(4- Methylpiperazin-1-Yl)Cyclohexyl]-5-(4-Phenoxyphenyl)-7H-Pyrrolo[2,3- D]Pyrimidin-4-Amine (Resulting From Displacement of SKF86002) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca601

b:54.8
occ:1.00
 O B:GLU524 2.5 76.3 1.0
O B:PTR527 2.5 87.4 1.0
OE2 A:GLU490 2.6 44.7 1.0
OE1 A:GLU490 2.8 50.3 1.0
CD A:GLU490 3.1 50.4 1.0
C B:PTR527 3.6 64.5 1.0
C B:GLU524 3.7 64.3 1.0
OE2 B:GLU524 3.8 69.5 1.0
O A:HOH709 3.9 60.9 1.0
CD B:GLU524 4.2 76.2 1.0
N B:PTR527 4.3 54.9 1.0
CG B:GLU524 4.4 70.1 1.0
CA B:PTR527 4.4 54.2 1.0
CA B:GLU524 4.5 58.2 1.0
CG A:GLU490 4.6 63.1 1.0
N B:SER525 4.6 51.8 1.0
N B:GLU528 4.6 66.5 1.0
N B:GLU529 4.6 75.8 1.0
CA B:SER525 4.7 49.1 1.0
CB B:GLU529 4.8 81.7 1.0
CA B:GLU528 4.8 65.3 1.0
C B:GLU528 4.8 57.4 1.0
CB B:PTR527 4.8 50.0 1.0
N B:GLN526 4.9 69.0 1.0
N A:GLU489 5.0 43.6 1.0
OE1 B:GLU524 5.0 73.4 1.0

Calcium binding site 2 out of 2 in 4lue

Go back to Calcium Binding Sites List in 4lue
Calcium binding site 2 out of 2 in the Crystal Structure of Hck in Complex with 7-[Trans-4-(4- Methylpiperazin-1-Yl)Cyclohexyl]-5-(4-Phenoxyphenyl)-7H-Pyrrolo[2,3- D]Pyrimidin-4-Amine (Resulting From Displacement of SKF86002)


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 Hck in Complex with 7-[Trans-4-(4- Methylpiperazin-1-Yl)Cyclohexyl]-5-(4-Phenoxyphenyl)-7H-Pyrrolo[2,3- D]Pyrimidin-4-Amine (Resulting From Displacement of SKF86002) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca601

b:66.8
occ:1.00
 O A:PTR527 2.5 78.8 1.0
O A:GLU524 2.6 65.6 1.0
OE2 B:GLU490 2.7 44.4 1.0
OE1 B:GLU490 3.0 65.6 1.0
CD B:GLU490 3.2 52.6 1.0
C A:PTR527 3.7 60.2 1.0
C A:GLU524 3.8 61.1 1.0
OE2 A:GLU524 3.9 70.8 1.0
CD A:GLU524 4.3 78.1 1.0
N A:PTR527 4.4 52.6 1.0
CG A:GLU524 4.5 69.3 1.0
CA A:PTR527 4.6 49.8 1.0
N A:GLU528 4.6 60.0 1.0
N A:GLU529 4.6 75.7 1.0
CA A:GLU528 4.6 65.5 1.0
CA A:GLU524 4.6 57.9 1.0
N A:SER525 4.7 57.6 1.0
CG B:GLU490 4.7 59.2 1.0
CA A:SER525 4.7 52.4 1.0
C A:GLU528 4.9 57.1 1.0
N B:GLU489 4.9 57.2 1.0
CB B:PRO488 4.9 42.1 1.0
CB A:GLU529 4.9 81.4 1.0
CB A:PTR527 4.9 50.5 1.0

Reference:

L.J.Parker, S.Taruya, K.Tsuganezawa, N.Ogawa, J.Mikuni, K.Honda, T.Tomabechi, N.Handa, M.Shirouzu, S.Yokoyama, A.Tanaka. Kinase Crystal Identification and Atp-Competitive Inhibitor Screening Using the Fluorescent Ligand SKF86002 Acta Crystallogr.,Sect.D V. 70 392 2014.
ISSN: ISSN 0907-4449
DOI: 10.1107/S1399004713028654
Page generated: Sun Jul 14 09:46:46 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy