Structure of PDB 4cqe Chain A Binding Site BS01

Receptor Information
>4cqe Chain A (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWEIPDGQITVGQRIGSGGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKN
EVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHASETKFEM
KKLIDIARQTARGMDYLHAKSIIHRDLKSNNIFLHEDNTVKIGDFGGSIL
WMAPEVIRMQNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIEMVG
RGSLSPDLSKVRSNCPKRMKRLMAECLKKKRDERPSFPRILAEIEELARE
Ligand information
Ligand IDCQE
InChIInChI=1S/C30H28F3N5O3S2/c1-17(39)35-26-15-19(9-12-34-26)29-28(36-30(42-29)18-10-13-38(14-11-18)21-6-7-21)22-3-2-4-24(27(22)33)37-43(40,41)25-16-20(31)5-8-23(25)32/h2-5,8-9,12,15-16,18,21,37H,6-7,10-11,13-14H2,1H3,(H,34,35,39)
InChIKeyWXOCHOSJBRDQIZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)Nc1cc(ccn1)c2sc(nc2c3cccc(N[S](=O)(=O)c4cc(F)ccc4F)c3F)C5CCN(CC5)C6CC6
OpenEye OEToolkits 1.7.6CC(=O)Nc1cc(ccn1)c2c(nc(s2)C3CCN(CC3)C4CC4)c5cccc(c5F)NS(=O)(=O)c6cc(ccc6F)F
ACDLabs 12.01Fc1cc(c(F)cc1)S(=O)(=O)Nc6cccc(c2nc(sc2c3ccnc(NC(=O)C)c3)C5CCN(C4CC4)CC5)c6F
FormulaC30 H28 F3 N5 O3 S2
NameN-{4-[2-(1-cyclopropylpiperidin-4-yl)-4-(3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)-1,3-thiazol-5-yl]pyridin-2-yl}acetamide
ChEMBLCHEMBL5283675
DrugBank
ZINCZINC000201737145
PDB chain4cqe Chain A Residue 1721 [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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PDB4cqe Optimization of Diarylthiazole B-Raf Inhibitors: Identification of a Compound Endowed with High Oral Antitumor Activity, Mitigated Herg Inhibition, and Low Paradoxical Effect.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		A481 K483 L505 L514 F516 I527 T529 W531 C532 F583 G593 D594 F595 G596
Binding residue
(residue number reindexed from 1)		A31 K33 L55 L64 F66 I77 T79 W81 C82 F133 G143 D144 F145 G146
Annotation score1
Binding affinityMOAD: Kd<3nM
PDBbind-CN: -logKd/Ki=8.43,IC50=3.7nM
Enzymatic activity
Catalytic site (original residue number in PDB) D576 K578 N580 N581 D594 S616
Catalytic site (residue number reindexed from 1) D126 K128 N130 N131 D144 S148
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
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Biological Process
External links
PDB RCSB:4cqe, PDBe:4cqe, PDBj:4cqe
PDBsum4cqe
PubMed25430902
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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