Structure of PDB 3q4c Chain A Binding Site BS01

Receptor Information
>3q4c Chain A (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
ATVKSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNI
NNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQ
ILASIELLARSLPK
Ligand information
Ligand IDRSW
InChIInChI=1S/C18H11N3O2.C7H6O2.ClH.Ru/c1-8-6-10-13-14(18(23)21-17(13)22)12-9-4-2-3-5-11(9)20-16(12)15(10)19-7-8;8-7(9)6-4-2-1-3-5-6;;/h2-7H,1H3,(H2,19,20,21,22,23);1-5H,(H,8,9);1H;/q;;;+3/p-2
InChIKeyLOEHCDRAMDJWEG-UHFFFAOYSA-L
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cc2c3C(=O)NC(=O)c3c4c5ccccc5n6[Ru]|7|8|9|%10|%11(Cl)(|C%12C|7C|8C|9(C|%10C|%11%12)C(O)=O)[n+](c1)c2c46
ACDLabs 12.01O=C(O)C1%12C8C9C%10C%11C1[Ru]589%10%11%12(Cl)[n+]7c2c(c6c(c3c2n5c4c3cccc4)C(=O)NC6=O)cc(c7)C
OpenEye OEToolkits 1.7.0Cc1cc2c3c(c4c5ccccc5n6c4c2[n+](c1)[Ru]678912([C@@H]4[C@H]7C8([C@H]9[C@H]1C24)C(=O)O)Cl)C(=O)NC3=O
OpenEye OEToolkits 1.7.0Cc1cc2c3c(c4c5ccccc5n6c4c2[n+](c1)[Ru]678912(C4C7C8C9(C1C24)C(=O)O)Cl)C(=O)NC3=O
FormulaC25 H16 Cl N3 O4 Ru
Name[(1,2,3,4,5,6-eta)-(1S,2R,3R,4R,5S,6S)-1-carboxycyclohexane-1,2,3,4,5,6-hexayl](chloro)(3-methyl-5,7-dioxo-6,7-dihydro-5H-pyrido[2,3-a]pyrrolo[3,4-c]carbazol-12-ide-kappa~2~N~1~,N~12~)ruthenium(1+)
ChEMBL
DrugBank
ZINC
PDB chain3q4c Chain A Residue 1 [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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PDB3q4c The crystal structure of BRAF in complex with an organoruthenium inhibitor reveals a mechanism for inhibition of an active form of BRAF kinase.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		I462 W530 C531 G533 H538 F582
Binding residue
(residue number reindexed from 1)		I16 W84 C85 G87 H92 F136
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.43,IC50=370nM
Enzymatic activity
Catalytic site (original residue number in PDB) D575 K577 N579 N580 D593 S615
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3q4c, PDBe:3q4c, PDBj:3q4c
PDBsum3q4c
PubMed19371126
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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