Structure of PDB 8bem Chain B Binding Site BS01

Receptor Information
>8bem Chain B (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMKQYEHVKRDLNPEDFWEIIGELGDGAFGKVYKAQNKETSVLAAAKVID
TKSEEELEDYMVEIDILASCDHPNIVKLLDAFYYENNLWILIEFCAGGAV
DAVMLELERPLTESQIQVVCKQTLDALNYLHDNKIIHRDLKAGNILFTLD
GDIKLADFGSFIGTPYWMAPEVVMCETPYDYKADVWSLGITLIEMAEIEP
PHHELNPMRVLLKIAKSEPPTLAQPSRWSSNFKDFLKKCLEKNVDARWTT
SQLLQHPFVTVDSNKPIRELIAEAKAE
Ligand information
Ligand IDAV9
InChIInChI=1S/C22H19ClN4O5/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18/h4-11H,1-3H3,(H2,25,26,27,28)
InChIKeySPMVMDHWKHCIDT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cc2nccc(Oc3ccc(NC(=O)N=C4NOC(=C4)C)c(Cl)c3)c2cc1OC
ACDLabs 12.01O=C(\N=C1/C=C(ON1)C)Nc4ccc(Oc2c3cc(OC)c(OC)cc3ncc2)cc4Cl
OpenEye OEToolkits 1.7.6CC1=CC(=NC(=O)Nc2ccc(cc2Cl)Oc3ccnc4c3cc(c(c4)OC)OC)NO1
OpenEye OEToolkits 1.7.6CC1=C/C(=N\C(=O)Nc2ccc(cc2Cl)Oc3ccnc4c3cc(c(c4)OC)OC)/NO1
FormulaC22 H19 Cl N4 O5
NameTIVOZANIB;
1-{2-chloro-4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-3-[(3E)-5-methylisoxazol-3(2H)-ylidene]urea
ChEMBLCHEMBL1289494
DrugBankDB11800
ZINCZINC000001489430
PDB chain8bem Chain B Residue 401 [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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PDB8bem STE20-like serine/threonine-protein kinase (SLK) in complex with Tivozanib
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L40 A61 E79 I108 F110 C111 G114 A172 D173 F174
Binding residue
(residue number reindexed from 1)		L24 A45 E63 I92 F94 C95 G98 A156 D157 F158
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:8bem, PDBe:8bem, PDBj:8bem
PDBsum8bem
PubMed
UniProtQ9H2G2|SLK_HUMAN STE20-like serine/threonine-protein kinase (Gene Name=SLK)

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