Structure of PDB 7vto Chain B Binding Site BS01

Receptor Information
>7vto Chain B (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTAMDVATGQEVAIKQMNLQ
QQPKKELIINEILVMRENKNPNIVNYLDSYLVGDELWVVMEYLAGGSLTD
VVTETCMDEGQIAAVCRECLQALEFLHSNQVIHRNIKSDNILLGMDGSVK
LTDFSKRSTMVGTPYWMAPEVVTRKAYGPKVDIWSLGIMAIEMIEGEPPY
LNENPLRALYLIATNGTPELQNPEKLSAIFRDFLNRCLEMDVEKRGSAKE
LLQHQFLKIAKPLSSLTPLIAAAKEATK
Ligand information
Ligand ID107
InChIInChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-10,12,23H,11H2,(H,22,26)
InChIKeyMBXKBJLIESPLIK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)NCC3=C4c5c(ncs5)C=CC4=NC3=O
ACDLabs 10.04O=S(=O)(Nc1ncccc1)c2ccc(cc2)NCC=5C(=O)N=C4C=5c3scnc3C=C4
CACTVS 3.341O=C1N=C2C=Cc3ncsc3C2=C1CNc4ccc(cc4)[S](=O)(=O)Nc5ccccn5
FormulaC21 H15 N5 O3 S2
Name4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE
ChEMBL
DrugBankDB06844
ZINCZINC000003870987
PDB chain7vto Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7vto The crystal structure of PAK1 with the inhibitor GW8510
Resolution2.59 Å
Binding residue
(original residue number in PDB)		E274 I276 V284 A297 M344 Y346 L347 L396
Binding residue
(residue number reindexed from 1)		E20 I22 V30 A43 M90 Y92 L93 L142
Annotation score1
Enzymatic activity
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:7vto, PDBe:7vto, PDBj:7vto
PDBsum7vto
PubMed
UniProtQ13153|PAK1_HUMAN Serine/threonine-protein kinase PAK 1 (Gene Name=PAK1)

[Back to BioLiP]