Structure of PDB 4zjj Chain A Binding Site BS01

Receptor Information
>4zjj Chain A (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDEEILEKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTAMDVATGQEVAI
KQMNLQKELIINEILVMRENKNPNIVNYLDSYLVGDELWVVMEYLAGGSL
TDVVTETCMDEGQIAAVCRECLQALEFLHSNQVIHRDIKSDNILLGMDGS
VKLTDFGFCAQITTMVGTPYWMAPEVVTRKAYGPKVDIWSLGIMAIEMIE
GEPPYLNENPLRALYLIATNGTPELQNPEKLSAIFRDFLNRCLEMDVEKR
GSAKELLQHQFLKIAKPLSSLTPLIAAAKE
Ligand information
Ligand ID4OR
InChIInChI=1S/C24H29ClFN5O/c1-5-31-20-8-6-15(25)12-18(20)22(28-19-13-16(26)7-9-21(19)31)27-17-10-11-30(14-17)23(32)29-24(2,3)4/h6-9,12-13,17H,5,10-11,14H2,1-4H3,(H,27,28)(H,29,32)/t17-/m0/s1
InChIKeyNIVBGOGCJSMNMG-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCN1c2ccc(cc2C(=Nc3c1ccc(c3)F)N[C@H]4CCN(C4)C(=O)NC(C)(C)C)Cl
ACDLabs 12.01C(C)N3c1ccc(cc1N=C(c2c3ccc(c2)Cl)NC4CN(CC4)C(=O)NC(C)(C)C)F
OpenEye OEToolkits 1.9.2CCN1c2ccc(cc2C(=Nc3c1ccc(c3)F)NC4CCN(C4)C(=O)NC(C)(C)C)Cl
CACTVS 3.385CCN1c2ccc(F)cc2N=C(N[CH]3CCN(C3)C(=O)NC(C)(C)C)c4cc(Cl)ccc14
CACTVS 3.385CCN1c2ccc(F)cc2N=C(N[C@H]3CCN(C3)C(=O)NC(C)(C)C)c4cc(Cl)ccc14
FormulaC24 H29 Cl F N5 O
Name(S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide
ChEMBLCHEMBL3609371
DrugBank
ZINCZINC000263620793
PDB chain4zjj 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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PDB4zjj Optimization of a Dibenzodiazepine Hit to a Potent and Selective Allosteric PAK1 Inhibitor.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		M301 I312 E315 M319 N322 I327 V328 F379 N383 H387 L405 T406
Binding residue
(residue number reindexed from 1)		M53 I60 E63 M67 N70 I75 V76 F127 N131 H135 L153 T154
Annotation score1
Binding affinityMOAD: Kd=9.9nM
PDBbind-CN: -logKd/Ki=8.00,Kd=9.9nM
BindingDB: IC50=18nM,Kd=9.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) D389 K391 D393 N394 D407 T427
Catalytic site (residue number reindexed from 1) D137 K139 D141 N142 D155 T168
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:4zjj, PDBe:4zjj, PDBj:4zjj
PDBsum4zjj
PubMed26191365
UniProtQ13153|PAK1_HUMAN Serine/threonine-protein kinase PAK 1 (Gene Name=PAK1)

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