Structure of PDB 4rzv Chain A Binding Site BS01

Receptor Information
>4rzv Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAF
KNEVGVLRKTHHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHASETKF
EMKKLIDIARQTARGMDYLHAKSIIHRDLKSNNIFLHEDNTVKIGDFGLA
TVLSGSILWMAPEVIRMQDSNPYSFQSDVYAFGIVLYELMTGQLPYSNIN
NRDQIIEMVGRGSLSPDLSKVRSNCPKRMKRLMAECLKKKRDERPSFPRI
LAEIEELAREL
Ligand information
Ligand ID032
InChIInChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)
InChIKeyGPXBXXGIAQBQNI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.0CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)Cl)F
ACDLabs 12.01O=S(=O)(Nc1ccc(F)c(c1F)C(=O)c3c2cc(cnc2nc3)c4ccc(Cl)cc4)CCC
FormulaC23 H18 Cl F2 N3 O3 S
NameN-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide;
Vemurafenib;
PLX4032
ChEMBLCHEMBL1229517
DrugBankDB08881
ZINCZINC000052509366
PDB chain4rzv Chain A Residue 801 [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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PDB4rzv An integrated model of RAF inhibitor action predicts inhibitor activity against oncogenic BRAF signaling
Resolution2.994 Å
Binding residue
(original residue number in PDB)		I463 V471 A481 K483 L514 T529 W531 C532 S535 H539 F583 D594 F595 G596
Binding residue
(residue number reindexed from 1)		I15 V23 A33 K35 L66 T81 W83 C84 S87 H91 F135 D146 F147 G148
Annotation score1
Binding affinityBindingDB: IC50=31nM,Kd=51nM,EC50=2290nM
Enzymatic activity
Catalytic site (original residue number in PDB) D576 K578 N580 N581 D594 S616
Catalytic site (residue number reindexed from 1) D128 K130 N132 N133 D146 S156
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:4rzv, PDBe:4rzv, PDBj:4rzv
PDBsum4rzv
PubMed
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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