Structure of PDB 5ime Chain B Binding Site BS01

Receptor Information
>5ime Chain B (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEEILEKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTAMDVATGQEVAIK
QMNPKKELIINEILVMRENKNPNIVNYLDSYLVGDELWVVMEYLAGGSLT
DVVTETCMDEGQIAAVCRECLQALEFLHSNQVIHRNIKSDNILLGMDGSV
KLTDFEQSKRSEMVGTPYWMAPEVVTRKAYGPKVDIWSLGIMAIEMIEGE
PPYLNENPLRALYLIATNGTPELQNPEKLSAIFRDFLNRCLEMDVEKRGS
AKELLQHQFLKIAKPLSSLTPLIAAAKEAT
Ligand information
Ligand ID6BZ
InChIInChI=1S/C22H22ClN7O2/c1-13-20(31)29(9-7-26-13)15-4-5-16(18(23)11-15)17-10-14-12-27-22(25-2)28-19(14)30(21(17)32)8-3-6-24/h4-5,7,9-12H,3,6,8,24H2,1-2H3,(H,25,27,28)
InChIKeyVTJYENUZSYEIJD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2c(N1C=CN=C(C1=O)C)ccc(c2Cl)C=3C(N(c4c(C=3)cnc(n4)NC)CCCN)=O
CACTVS 3.385CNc1ncc2C=C(C(=O)N(CCCN)c2n1)c3ccc(cc3Cl)N4C=CN=C(C)C4=O
OpenEye OEToolkits 2.0.4CC1=NC=CN(C1=O)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CCCN)NC
FormulaC22 H22 Cl N7 O2
Name8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1(2H)-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
ChEMBLCHEMBL3818592
DrugBank
ZINCZINC000584904882
PDB chain5ime Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ime Chemically Diverse Group I p21-Activated Kinase (PAK) Inhibitors Impart Acute Cardiovascular Toxicity with a Narrow Therapeutic Window.
Resolution2.217 Å
Binding residue
(original residue number in PDB)		A297 K299 V342 M344 Y346 L347 L396
Binding residue
(residue number reindexed from 1)		A48 K50 V89 M91 Y93 L94 L143
Annotation score1
Binding affinityMOAD: Ki=4.6nM
BindingDB: Ki=4.6nM
Enzymatic activity
Catalytic site (original residue number in PDB) N389 K391 D393 N394 D407 T427
Catalytic site (residue number reindexed from 1) N136 K138 D140 N141 D154 T166
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
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Biological Process
External links
PDB RCSB:5ime, PDBe:5ime, PDBj:5ime
PDBsum5ime
PubMed27167326
UniProtQ13153|PAK1_HUMAN Serine/threonine-protein kinase PAK 1 (Gene Name=PAK1)

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