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Chlorine 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:

Calcium (Ca) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4lue

Go back to Chlorine Binding Sites List in 4lue
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl603

b:79.8
occ:1.00
 NH1 A:ARG123 3.0 64.7 1.0
NH1 A:ARG85 3.4 94.3 1.0
NH2 A:ARG128 3.6 72.3 1.0
NH1 A:ARG128 3.6 65.3 1.0
NH2 A:ARG85 3.9 81.8 1.0
CG2 A:VAL111 4.0 61.8 1.0
CZ A:ARG128 4.1 70.4 1.0
CD2 A:LEU125 4.1 62.8 1.0
CZ A:ARG85 4.1 92.6 1.0
CZ A:ARG123 4.2 74.0 1.0
CD A:ARG123 4.4 59.2 1.0
NE A:ARG123 4.8 66.7 1.0
CB A:VAL111 4.9 60.2 1.0

Chlorine binding site 2 out of 2 in 4lue

Go back to Chlorine Binding Sites List in 4lue
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl604

b:94.0
occ:1.00
 NH1 B:ARG123 3.1 65.7 1.0
NH2 B:ARG85 3.5 85.5 1.0
NH2 B:ARG128 3.5 74.3 1.0
NH1 B:ARG128 3.6 68.3 1.0
NH1 B:ARG85 3.9 94.5 1.0
CZ B:ARG128 4.0 71.1 1.0
CZ B:ARG85 4.2 97.1 1.0
CD2 B:LEU125 4.2 64.9 1.0
CZ B:ARG123 4.3 75.5 1.0
CD B:ARG123 4.3 62.0 1.0
CG2 B:VAL111 4.3 63.5 1.0
NE B:ARG123 4.7 62.4 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 21 19:16:20 2024

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