Structure of PDB 7orf Chain A Binding Site BS01

Receptor Information
>7orf Chain A (length=351) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKK
LSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYL
VMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSN
IVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENV
DIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTV
RNYVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDP
AKRISVDDALQHPYINVWYDPAEVEAPPPQDEREHTIEEWKELIYKEVMN
S
Ligand information
Ligand ID0G3
InChIInChI=1S/C32H29FN6O2S/c1-4-28(40)36-26-7-5-6-22(18-26)31(41)37-25-14-12-24(13-15-25)35-27-19-21(16-17-34-27)30-29(38-32(42-3)39(30)2)20-8-10-23(33)11-9-20/h5-19H,4H2,1-3H3,(H,34,35)(H,36,40)(H,37,41)
InChIKeyUKLFJWKRYNOIGW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc2)Nc3cc(ccn3)c4c(nc(n4C)SC)c5ccc(cc5)F
CACTVS 3.385CCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(Nc3cc(ccn3)c4n(C)c(SC)nc4c5ccc(F)cc5)cc2
FormulaC32 H29 F N6 O2 S
NameN-[4-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]phenyl]-3-(propanoylamino)benzamide
ChEMBLCHEMBL4092482
DrugBank
ZINC
PDB chain7orf Chain A Residue 501 [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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PDB7orf Controlling the Covalent Reactivity of a Kinase Inhibitor with Light.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		I70 V78 A91 K93 L144 V145 M146 M149 D150 A151 N152 C154 Q155 L206
Binding residue
(residue number reindexed from 1)		I26 V34 A47 K49 L100 V101 M102 M105 D106 A107 N108 C110 Q111 L162
Annotation score1
Binding affinityBindingDB: IC50=23nM
Enzymatic activity
Enzyme Commision number 2.7.11.24: mitogen-activated protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004707 MAP 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:7orf, PDBe:7orf, PDBj:7orf
PDBsum7orf
PubMed34081840
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

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