Structure of PDB 4zlo Chain A Binding Site BS01

Receptor Information
>4zlo Chain A (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEEILEKLRSIVSVGDPKKKYTRFEKIGQSGTVYTAMDVATGQEVAIKQM
NKKELIINEILVMRENKNPNIVNYLDSYLVGDELWVVMEYLAGGSLTDVV
TETCMDEGQIAAVCRECLQALEFLHSNQVIHRDIKSDNILLGMDGSVKLT
DFGSKRSTMVGTPYWMAPEVVTRKAYGPKVDIWSLGIMAIEMIEGEPPYL
NENPLRALYLIATNGTPELQNPEKLSAIFRDFLNRCLEMDVEKRGSAKEL
LQHQFLKIAKPLSSLTPLIAAAKEATKN
Ligand information
Ligand ID4PV
InChIInChI=1S/C18H18F2N4/c1-23-6-8-24(9-7-23)18-14-10-12(19)2-4-15(14)21-16-5-3-13(20)11-17(16)22-18/h2-5,10-11,21H,6-9H2,1H3
InChIKeyPYSIAKZWZJNMNM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN1CCN(CC1)C2=Nc3cc(ccc3Nc4c2cc(cc4)F)F
CACTVS 3.385CN1CCN(CC1)C2=Nc3cc(F)ccc3Nc4ccc(F)cc24
ACDLabs 12.01C1CN(CCN1C)C=4c2c(ccc(F)c2)Nc3ccc(F)cc3N=4
FormulaC18 H18 F2 N4
Name2,8-difluoro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
ChEMBLCHEMBL3609328
DrugBank
ZINCZINC000263620920
PDB chain4zlo Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zlo Optimization of a Dibenzodiazepine Hit to a Potent and Selective Allosteric PAK1 Inhibitor.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		E315 V318 M319 N322 I327 N383 V385 H387 L405 T406
Binding residue
(residue number reindexed from 1)		E59 V62 M63 N66 I71 N127 V129 H131 L149 T150
Annotation score1
Binding affinityMOAD: ic50=12uM
PDBbind-CN: -logKd/Ki=4.92,IC50=12uM
BindingDB: IC50=12000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D389 K391 D393 N394 D407 T427
Catalytic site (residue number reindexed from 1) D133 K135 D137 N138 D151 T162
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:4zlo, PDBe:4zlo, PDBj:4zlo
PDBsum4zlo
PubMed26191365
UniProtQ13153|PAK1_HUMAN Serine/threonine-protein kinase PAK 1 (Gene Name=PAK1)

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