Structure of PDB 2cdz Chain A Binding Site BS01

Receptor Information
>2cdz Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VSHEQFRAALQLVVDPGDPRSYLDNFIKIGEGSTGIVCIATVRGKLVAVK
KMDLRKQQRRELLFNEVVIMRDYQHENVVEMYNSYLVGDELWVVMEFLEG
GALTDIVTHTRMNEEQIAAVCLAVLQALSVLHAQGVIHRDIKSDSILLTH
DGRVKLSDFGFCAQVSKEVPRRKSLVGTPYWMAPELISRLPYGPEVDIWS
LGIMVIEMVDGEPPYFNEPPLKAMKMIRDNLPPRLKNLHKVSPSLKGFLD
RLLVRDPAQRATAAELLKHPFLAKAGPPASIVPLMRQNRT
Ligand information
Ligand ID23D
InChIInChI=1S/C19H24ClN7/c1-2-27-11-22-16-17(23-13-7-5-6-12(20)10-13)25-19(26-18(16)27)24-15-9-4-3-8-14(15)21/h5-7,10-11,14-15H,2-4,8-9,21H2,1H3,(H2,23,24,25,26)/t14-,15-/m1/s1
InChIKeyUTBSBSOBZHXMHI-HUUCEWRRSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]4CCCC[C@H]4N)nc12
OpenEye OEToolkits 1.5.0CCn1cnc2c1nc(nc2Nc3cccc(c3)Cl)NC4CCCCC4N
ACDLabs 10.04Clc1cccc(c1)Nc3nc(nc2c3ncn2CC)NC4CCCCC4N
CACTVS 3.341CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[CH]4CCCC[CH]4N)nc12
OpenEye OEToolkits 1.5.0CCn1cnc2c1nc(nc2Nc3cccc(c3)Cl)N[C@@H]4CCCC[C@H]4N
FormulaC19 H24 Cl N7
NameN2-[(1R,2S)-2-AMINOCYCLOHEXYL]-N6-(3-CHLOROPHENYL)-9-ETHYL-9H-PURINE-2,6-DIAMINE
ChEMBLCHEMBL1532768
DrugBank
ZINC
PDB chain2cdz Chain A Residue 1591 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2cdz Crystal Structures of the P21-Activated Kinases Pak4, Pak5, and Pak6 Reveal Catalytic Domain Plasticity of Active Group II Paks.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I327 E329 V335 M395 F397 L398 E399 G401 L447
Binding residue
(residue number reindexed from 1)		I29 E31 V37 M95 F97 L98 E99 G101 L147
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D440 K442 D444 S445 D458 K467 T478
Catalytic site (residue number reindexed from 1) D140 K142 D144 S145 D158 K167 T178
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2cdz, PDBe:2cdz, PDBj:2cdz
PDBsum2cdz
PubMed17292838
UniProtO96013|PAK4_HUMAN Serine/threonine-protein kinase PAK 4 (Gene Name=PAK4)

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