Structure of PDB 4kkh Chain A Binding Site BS01

Receptor Information
>4kkh 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
IVVKSDCTLKILDFGLARTASFMMTPYVVTRYYRAPEVILGMGYKENVDI
WSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRN
YVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAK
RISVDDALQHPYINVWYDPAEVEAPPPQKQLDEREHTIEEWKELIYKEVM
N
Ligand information
Ligand ID1RQ
InChIInChI=1S/C30H28N6O2/c37-24-11-12-25-26(17-24)36(28(33-25)22-10-7-19-4-1-2-5-21(19)16-22)27-13-14-31-30(34-27)32-23-6-3-15-35(18-23)29(38)20-8-9-20/h1-2,4-5,7,10-14,16-17,20,23,37H,3,6,8-9,15,18H2,(H,31,32,34)/t23-/m1/s1
InChIKeyGQWKCVUFYCHSLR-HSZRJFAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2cc(ccc2c1)c3nc4ccc(cc4n3c5ccnc(n5)N[C@@H]6CCCN(C6)C(=O)C7CC7)O
OpenEye OEToolkits 1.7.6c1ccc2cc(ccc2c1)c3nc4ccc(cc4n3c5ccnc(n5)NC6CCCN(C6)C(=O)C7CC7)O
ACDLabs 12.01O=C(N6CCCC(Nc5nc(n3c4cc(O)ccc4nc3c2cc1ccccc1cc2)ccn5)C6)C7CC7
CACTVS 3.370Oc1ccc2nc(n(c3ccnc(N[CH]4CCCN(C4)C(=O)C5CC5)n3)c2c1)c6ccc7ccccc7c6
CACTVS 3.370Oc1ccc2nc(n(c3ccnc(N[C@@H]4CCCN(C4)C(=O)C5CC5)n3)c2c1)c6ccc7ccccc7c6
FormulaC30 H28 N6 O2
Namecyclopropyl[(3R)-3-({4-[6-hydroxy-2-(naphthalen-2-yl)-1H-benzimidazol-1-yl]pyrimidin-2-yl}amino)piperidin-1-yl]methanone
ChEMBLCHEMBL2334705
DrugBank
ZINCZINC000095587066
PDB chain4kkh Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kkh The crystal structure of AMP, apo, and inhibitor-bound JNK3
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I70 V78 A91 K93 I124 L144 M146 M149 N152
Binding residue
(residue number reindexed from 1)		I26 V34 A47 K49 I80 L100 M102 M105 N108
Annotation score1
Binding affinityBindingDB: Kd=46nM,IC50=1090nM
Enzymatic activity
Catalytic site (original residue number in PDB) D189 K191 N194 D207 T226
Catalytic site (residue number reindexed from 1) D145 K147 N150 D163 T180
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:4kkh, PDBe:4kkh, PDBj:4kkh
PDBsum4kkh
PubMed
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

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