Structure of PDB 3psb Chain B Binding Site BS01

Receptor Information
>3psb Chain B (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQA
FKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETK
FEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGL
ATVLSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNI
NNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQ
ILASIELLARSLPK
Ligand information
Ligand IDSM6
InChIInChI=1S/C19H17N3O3S/c1-2-25-19(23)18-17(14-7-8-20-10-16(14)26-18)21-12-4-5-13-11(9-12)3-6-15(13)22-24/h3-5,7-10,21-22,24H,2,6H2,1H3
InChIKeyCROUIRAPWZHAFI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCOC(=O)c1c(c2ccncc2s1)NC3=CC4=CCC(=C4C=C3)NO
ACDLabs 12.01O=C(OCC)c2sc1cnccc1c2NC=4C=CC3=C(NO)CC=C3C=4
CACTVS 3.370CCOC(=O)c1sc2cnccc2c1NC3=CC4=CCC(=C4C=C3)NO
FormulaC19 H17 N3 O3 S
Nameethyl 3-{[1-(hydroxyamino)-2H-inden-5-yl]amino}thieno[2,3-c]pyridine-2-carboxylate
ChEMBL
DrugBank
ZINCZINC000064744212
PDB chain3psb Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3psb The Discovery of furo[2,3-c]pyridine-based indanone oximes as potent and selective B-Raf inhibitors.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		V471 A481 K483 E501 T529 W531 C532 F583 D594
Binding residue
(residue number reindexed from 1)		V24 A34 K36 E54 T82 W84 C85 F136 D147
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D576 K578 N580 N581 D594 S616
Catalytic site (residue number reindexed from 1) D129 K131 N133 N134 D147 S157
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3psb, PDBe:3psb, PDBj:3psb
PDBsum3psb
PubMed21211972
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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