Structure of PDB 8pta Chain B Binding Site BS01

Receptor Information
>8pta Chain B (length=352) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKK
LSRPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYI
VMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSN
IVVKSDCTLKILDFGLATSFMMPYVVTRYYRAPEVILGMGYKENVDIWSV
GCIMGEMIKGGVLFPGTDHIDQWNKVIEQLGTPCPEFMKKLQPTVRTYVE
NRPKYAGYSFEKLFPDVLFPADSEHNKLKASQARDLLSKMLVIDASKRIS
VDEALQHPYINVWYDPSEAEAPPPKIPDKQLDEREHTIEEWKELIYKEVM
DL
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 B 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)
A53 M108 L110 M111 A113 N114 C116 Q117 Q120 S155 L168
Binding residue
(residue number reindexed from 1)
A47 M102 L104 M105 A107 N108 C110 Q111 Q114 S149 L162
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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