Structure of PDB 4aot Chain B Binding Site BS01

Receptor Information
>4aot Chain B (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMRKSREYEHVRRDPNEVWEIVGELGDGAFGKVYKAKNKETGALAAAKVI
ETKSEEELEDYIVEIEILATCDHPYIVKLLGAYYHDGKLWIMIEFCPGGA
VDAIMLELDRGLTEPQIQVVCRQMLEALNFLHSKRIIHRDLKAGNVLMTL
EGDIRLADFGVSAKIGTPYWMAPEVVMPYDYKADIWSLGITLIEMAQIEP
PHHELNPMRVLLKIAKSDPPTLLTPSKWSVEFRDFLKIALDKNPETRPSA
AQLLEHPFVSSITSNKALRELVAEAKAEV
Ligand information
Ligand IDGW8
InChIInChI=1S/C32H36N8O4S/c1-38-17-19-40(20-18-38)30(41)24-5-4-6-27(21-24)36-32(42)35-26-11-13-28(14-12-26)39(2)29-15-16-33-31(37-29)34-25-9-7-23(8-10-25)22-45(3,43)44/h4-16,21H,17-20,22H2,1-3H3,(H,33,34,37)(H2,35,36,42)
InChIKeyHKWWFBIVSCKLOB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)C(=O)c2cccc(NC(=O)Nc3ccc(cc3)N(C)c4ccnc(Nc5ccc(C[S](C)(=O)=O)cc5)n4)c2
ACDLabs 12.01O=C(N1CCN(C)CC1)c5cccc(NC(=O)Nc4ccc(N(c2nc(ncc2)Nc3ccc(cc3)CS(=O)(=O)C)C)cc4)c5
OpenEye OEToolkits 1.9.2CN1CCN(CC1)C(=O)c2cccc(c2)NC(=O)Nc3ccc(cc3)N(C)c4ccnc(n4)Nc5ccc(cc5)CS(=O)(=O)C
FormulaC32 H36 N8 O4 S
Name1-(4-{methyl[2-({4-[(methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-yl]amino}phenyl)-3-{3-[(4-methylpiperazin-1-yl)carbonyl]phenyl}urea;
GW830263A
ChEMBL
DrugBank
ZINCZINC000098208973
PDB chain4aot Chain B Residue 1319 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4aot Crystal Structure of Human Serine Threonine Kinase-10 (Lok) Bound to Gw830263A
Resolution2.33 Å
Binding residue
(original residue number in PDB)		A63 K65 I67 Y78 I108 I110 C113 L164 D175 F176
Binding residue
(residue number reindexed from 1)		A46 K48 I50 Y61 I91 I93 C96 L147 D158 F159
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D157 K159 G161 N162 D175 T195
Catalytic site (residue number reindexed from 1) D140 K142 G144 N145 D158 T167
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:4aot, PDBe:4aot, PDBj:4aot
PDBsum4aot
PubMed
UniProtO94804|STK10_HUMAN Serine/threonine-protein kinase 10 (Gene Name=STK10)

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