Structure of PDB 5hes Chain B Binding Site BS01

Receptor Information
>5hes Chain B (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFVQIKFDDLQFFENCGGGSFGSVYRAKWISQDKEVAVKKLLKIEKEAEI
LSVLSHRNIIQFYGVILEPPNYGIVTEYASLGSLYDYINSNRSEEMDMDH
IMTWATDVAKGMHYLHMEAPVKVIHRDLKSRNVVIAADGVLKICDFGGTF
PWMAPEVIQSLPVSETCDTYSYGVVLWEMLTREVPFKGLEGLQVAWLVVE
KNERLTIPSSCPRSFAELLHQCWEADAKKRPSFKQIISILESMSNDTSLP
DKCNSFLHNKAEWRCEIEATLERLKKLE
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 B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 K45 I66 T82 E83 Y84 A85 C150 D151 F152 G153
Binding residue
(residue number reindexed from 1)		G17 F21 V24 A37 K39 I60 T76 E77 Y78 A79 C144 D145 F146 G147
Annotation score1
Binding affinityMOAD: 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) D127 K129 R131 N132 D145 T149
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)

[Back to BioLiP]