Structure of PDB 7ore Chain A Binding Site BS01

Receptor Information
>7ore Chain A (length=352) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIK
KLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVY
LVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPS
NIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKEN
VDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPT
VRNYVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVID
PAKRISVDDALQHPYINVWYDPAEVEAPPLDEREHTIEEWKELIYKEVMN
SE
Ligand information
Ligand ID0EI
InChIInChI=1S/C36H37FN8OS/c1-44(2)19-5-6-33(46)40-29-14-16-31-25(21-29)8-7-24-20-28(13-15-30(24)42-43-31)39-32-22-26(17-18-38-32)35-34(41-36(47-4)45(35)3)23-9-11-27(37)12-10-23/h9-18,20-22H,5-8,19H2,1-4H3,(H,38,39)(H,40,46)/b43-42-
InChIKeyRSENMMKQMACIQF-RPYQSRGHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CSc1nc(c2ccc(F)cc2)c(n1C)c3ccnc(Nc4ccc5N=Nc6ccc(NC(=O)CCCN(C)C)cc6CCc5c4)c3
OpenEye OEToolkits 2.0.7Cn1c(c(nc1SC)c2ccc(cc2)F)c3ccnc(c3)Nc4ccc/5c(c4)CCc6cc(ccc6/N=N5)NC(=O)CCCN(C)C
OpenEye OEToolkits 2.0.7Cn1c(c(nc1SC)c2ccc(cc2)F)c3ccnc(c3)Nc4ccc5c(c4)CCc6cc(ccc6N=N5)NC(=O)CCCN(C)C
FormulaC36 H37 F N8 O S
Name4-(dimethylamino)-N-[(5Z)-9-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-2-yl]butanamide
ChEMBL
DrugBank
ZINC
PDB chain7ore 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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PDB7ore Controlling the Covalent Reactivity of a Kinase Inhibitor with Light.
Resolution2.18 Å
Binding residue
(original residue number in PDB)		I70 A91 K93 L144 V145 M146 M149 D150 N152 C154 Q155 L206
Binding residue
(residue number reindexed from 1)		I27 A48 K50 L101 V102 M103 M106 D107 N109 C111 Q112 L163
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7ore, PDBe:7ore, PDBj:7ore
PDBsum7ore
PubMed34081840
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

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