Structure of PDB 5hes Chain A Binding Site BS01

Receptor Information
>5hes Chain A (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASFVQIKFDDLQFFENCGGGSFGSVYRAKWISQDKEVAVKKLLKIEKEAE
ILSVLSHRNIIQFYGVILEPPNYGIVTEYASLGSLYDYINSNRSEEMDMD
HIMTWATDVAKGMHYLHMEAPVKVIHRDLKSRNVVIAADGVLKICDFGAS
RFHNHTGTFPWMAPEVIQSLPVSETCDTYSYGVVLWEMLTREVPFKGLEG
LQVAWLVVEKNERLTIPSSCPRSFAELLHQCWEADAKKRPSFKQIISILE
SMSNDTSLPDKCNSFLHNKAEWRCEIEATLERLKKLER
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 chain5hes Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5hes Structure of the Human Protein Kinase ZAK in Complex with Vemurafenib.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		G23 F27 V30 A43 I66 I80 T82 E83 Y84 A85 C150 D151 F152 G153
Binding residue
(residue number reindexed from 1)		G18 F22 V25 A38 I61 I75 T77 E78 Y79 A80 C145 D146 F147 G148
Annotation score1
Binding affinityMOAD: Kd=29nM
PDBbind-CN: -logKd/Ki=7.54,Kd=29nM
BindingDB: IC50=23nM
Enzymatic activity
Catalytic site (original residue number in PDB) D133 K135 R137 N138 D151 T169
Catalytic site (residue number reindexed from 1) D128 K130 R132 N133 D146 T158
Enzyme Commision number 2.7.11.25: mitogen-activated protein kinase kinase 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:5hes, PDBe:5hes, PDBj:5hes
PDBsum5hes
PubMed26999302
UniProtQ9NYL2|M3K20_HUMAN Mitogen-activated protein kinase kinase kinase 20 (Gene Name=MAP3K20)

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