Structure of PDB 8pta Chain B Binding Site BS01
Receptor Information
>8pta Chain B (length=352) Species:
9606
(Homo sapiens) [
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DNNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKK
LSRPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYI
VMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSN
IVVKSDCTLKILDFGLATSFMMPYVVTRYYRAPEVILGMGYKENVDIWSV
GCIMGEMIKGGVLFPGTDHIDQWNKVIEQLGTPCPEFMKKLQPTVRTYVE
NRPKYAGYSFEKLFPDVLFPADSEHNKLKASQARDLLSKMLVIDASKRIS
VDEALQHPYINVWYDPSEAEAPPPKIPDKQLDEREHTIEEWKELIYKEVM
DL
Ligand information
Ligand ID
CIF
InChI
InChI=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
InChIKey
LOKFZRXMKAWKTK-OGVWKLGRSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.7
Cc1cc(ccc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cccc(c4)NC(=O)C5CC(CCC5=O)(C)C(=O)OC
OpenEye OEToolkits 2.0.7
Cc1cc(ccc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cccc(c4)NC(=O)[C@H]5C[C@](CCC5=O)(C)C(=O)OC
CACTVS 3.385
COC(=O)[C@]1(C)CCC(=O)[C@H](C1)C(=O)Nc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(C)c3
CACTVS 3.385
COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)Nc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(C)c3
Formula
C33 H32 N6 O5
Name
methyl (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 chain
8pta Chain B Residue 401 [
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Receptor-Ligand Complex Structure
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PDB
8pta
Tunable c-Jun N-terminal kinase (JNK) inhibitors that target a specific cysteine by a reversible covalent bond
Resolution
2.41 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 score
1
External links
PDB
RCSB:8pta
,
PDBe:8pta
,
PDBj:8pta
PDBsum
8pta
PubMed
UniProt
P45983
|MK08_HUMAN Mitogen-activated protein kinase 8 (Gene Name=MAPK8)
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