Structure of PDB 8pta Chain C Binding Site BS01

Receptor Information
>8pta Chain C (length=351) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKKL
SRPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYIV
MELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNI
VVKSDCTLKILDFGLARTAGTSFMMVVTRYYRAPEVILGMGYKENVDIWS
VGCIMGEMIKGGVLFPGTDHIDQWNKVIEQLGTPCPEFMKKLQPTVRTYV
ENRPKYAGYSFEKLFPDVLFPADSEHNKLKASQARDLLSKMLVIDASKRI
SVDEALQHPYINVWYDPSEAEAPPPKIPDKQLDEREHTIEEWKELIYKEV
M
Ligand information
Ligand IDCIF
InChIInChI=1S/C33H32N6O5/c1-20-16-24(9-10-26(20)38-32-35-15-12-27(39-32)22-7-5-14-34-19-22)36-29(41)21-6-4-8-23(17-21)37-30(42)25-18-33(2,31(43)44-3)13-11-28(25)40/h4-10,12,14-17,19,25H,11,13,18H2,1-3H3,(H,36,41)(H,37,42)(H,35,38,39)/t25-,33+/m0/s1
InChIKeyLOKFZRXMKAWKTK-OGVWKLGRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(ccc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cccc(c4)NC(=O)C5CC(CCC5=O)(C)C(=O)OC
OpenEye OEToolkits 2.0.7Cc1cc(ccc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cccc(c4)NC(=O)[C@H]5C[C@](CCC5=O)(C)C(=O)OC
CACTVS 3.385COC(=O)[C@]1(C)CCC(=O)[C@H](C1)C(=O)Nc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(C)c3
CACTVS 3.385COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)Nc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(C)c3
FormulaC33 H32 N6 O5
Namemethyl (1R,3S)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
ChEMBL
DrugBank
ZINC
PDB chain8pta Chain C Residue 401 [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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PDB8pta Tunable c-Jun N-terminal kinase (JNK) inhibitors that target a specific cysteine by a reversible covalent bond
Resolution2.41 Å
Binding residue
(original residue number in PDB)		I32 V40 A53 L110 M111 D112 A113 N114 C116 Q117 L168 E217
Binding residue
(residue number reindexed from 1)		I25 V33 A46 L103 M104 D105 A106 N107 C109 Q110 L161 E207
Annotation score1
External links
PDB RCSB:8pta, PDBe:8pta, PDBj:8pta
PDBsum8pta
PubMed
UniProtP45983|MK08_HUMAN Mitogen-activated protein kinase 8 (Gene Name=MAPK8)

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