Structure of PDB 4zji Chain A Binding Site BS01

Receptor Information
>4zji 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]
LEKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTAMDVATGQEVAIKQMNL
KELIINEILVMRENKNPNIVNYLDSYLVGDELWVVMEYLAGGSLTDVVTE
TCMDEGQIAAVCRECLQALEFLHSNQVIHRDIKSDNILLGMDGSVKLTDF
GFCAQITPTMVGTPYWMAPEVVTRKAYGPKVDIWSLGIMAIEMIEGEPPY
LNENPLRALYLIATNGTPELQNPEKLSAIFRDFLNRCLEMDVEKRGSAKE
LLQHQFLKIAKPLSSLTPLIAAAKEATK
Ligand information
Ligand ID4OQ
InChIInChI=1S/C20H22ClFN4/c1-3-26-18-6-4-14(21)12-16(18)20(25-10-8-24(2)9-11-25)23-17-13-15(22)5-7-19(17)26/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyNQBRFDSRSGHBBK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN1c2ccc(F)cc2N=C(N3CCN(C)CC3)c4cc(Cl)ccc14
ACDLabs 12.01C(C)N3c1ccc(cc1N=C(c2c3ccc(Cl)c2)N4CCN(C)CC4)F
OpenEye OEToolkits 1.9.2CCN1c2ccc(cc2C(=Nc3c1ccc(c3)F)N4CCN(CC4)C)Cl
FormulaC20 H22 Cl F N4
Name2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine
ChEMBLCHEMBL3609330
DrugBank
ZINCZINC000263620801
PDB chain4zji 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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PDB4zji Optimization of a Dibenzodiazepine Hit to a Potent and Selective Allosteric PAK1 Inhibitor.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		E315 V318 M319 N322 I327 V328 F379 N383 H387 L405 T406 A412
Binding residue
(residue number reindexed from 1)		E57 V60 M61 N64 I69 V70 F121 N125 H129 L147 T148 A154
Annotation score1
Binding affinityMOAD: Kd=340nM
PDBbind-CN: -logKd/Ki=6.47,Kd=340nM
BindingDB: Kd=340nM,IC50=323nM
Enzymatic activity
Catalytic site (original residue number in PDB) D389 K391 D393 N394 D407 P416 T427
Catalytic site (residue number reindexed from 1) D131 K133 D135 N136 D149 P158 T163
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:4zji, PDBe:4zji, PDBj:4zji
PDBsum4zji
PubMed26191365
UniProtQ13153|PAK1_HUMAN Serine/threonine-protein kinase PAK 1 (Gene Name=PAK1)

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