Structure of PDB 8pta Chain A Binding Site BS01

Receptor Information
>8pta Chain A (length=354) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKKL
SRPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYIV
MELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNI
VVKSDCTLKILDFGLARTTSFMMTPYVVTRYYRAPEVILGMGYKENVDIW
SVGCIMGEMIKGGVLFPGTDHIDQWNKVIEQLGTPCPEFMKKLQPTVRTY
VENRPKYAGYSFEKLFPDVLFPADSEHNKLKASQARDLLSKMLVIDASKR
ISVDEALQHPYINVWYDPSEAEAPPPKIPDKQLDEREHTIEEWKELIYKE
VMDL
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 A 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 S34 A36 V40 M111 D112 A113 N114 C116 Q117
Binding residue
(residue number reindexed from 1)		I25 S27 A29 V33 M104 D105 A106 N107 C109 Q110
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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