Structure of PDB 5bms Chain A Binding Site BS01

Receptor Information
>5bms Chain A (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHEQFRAALQLVVDPGDPRSYLDNFIKIGEGSTGIVCIATVRSSGKLVA
VKKMDLRKQQRRELLFNEVVIMRDYQHENVVEMYNSYLVGDELWVVMEFL
EGGALTDIVTHTRMNEEQIAAVCLAVLQALSVLHAQGVIHRDIKSDSILL
THDGRVKLSDFGFCAQVSKEVPRRKSLVGTPYWMAPELISRLPYGPEVDI
WSLGIMVIEMVDGEPPYFNEPPLKAMKMIRDNLPPRLKNLHKVSPSLKGF
LDRLLVRDPAQRATAAELLKHPFLAKAGPPASIVPLMRQNR
Ligand information
Ligand ID4T6
InChIInChI=1S/C18H17ClN8/c19-16-11(3-4-12-17(16)23-9-22-12)8-21-18-20-6-5-14(25-18)24-15-7-13(26-27-15)10-1-2-10/h3-7,9-10H,1-2,8H2,(H,22,23)(H3,20,21,24,25,26,27)
InChIKeyDYLHVDVCWIEYSA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1c(CNc2nccc(Nc3cc([nH]n3)C4CC4)n2)ccc5nc[nH]c15
OpenEye OEToolkits 1.9.2c1cc2c(c(c1CNc3nccc(n3)Nc4cc([nH]n4)C5CC5)Cl)[nH]cn2
ACDLabs 12.01c21ncnc1ccc(c2Cl)CNc3nccc(n3)Nc5cc(C4CC4)nn5
FormulaC18 H17 Cl N8
NameN~2~-[(7-chloro-1H-benzimidazol-6-yl)methyl]-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
ChEMBLCHEMBL3580974
DrugBank
ZINCZINC000220661327
PDB chain5bms Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5bms Structure-Guided Design of Group I Selective p21-Activated Kinase Inhibitors.
Resolution2.903 Å
Binding residue
(original residue number in PDB)		I327 G328 V335 A348 F397 L398 G401 D444 L447
Binding residue
(residue number reindexed from 1)		I29 G30 V37 A50 F99 L100 G103 D146 L149
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.34,Ki=455nM
Enzymatic activity
Catalytic site (original residue number in PDB) D440 K442 D444 S445 D458 K467 T478
Catalytic site (residue number reindexed from 1) D142 K144 D146 S147 D160 K169 T180
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5bms, PDBe:5bms, PDBj:5bms
PDBsum5bms
PubMed26030457
UniProtO96013|PAK4_HUMAN Serine/threonine-protein kinase PAK 4 (Gene Name=PAK4)

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