Structure of PDB 8pt8 Chain A Binding Site BS01

Receptor Information

>8pt8 Chain A (length=353) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DNNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKK
LSRPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYI
VMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSN
IVVKSDCTLKILDFGLARTAGTSFMMYVVTRYYRAPEVILGMGYKENVDI
WSVGCIMGEMIKGGVLFPGTDHIDQWNKVIEQLGTPCPEFMKKLQPTVRT
YVENRPKYAGYSFEKLFPDVLFPADSEHNKLKASQARDLLSKMLVIDASK
RISVDEALQHPYINVWYDPSEAEAPPPKIPQLDEREHTIEEWKELIYKEV
MDL

Ligand information

Ligand ID

A3O

InChI

InChI=1S/C34H34N6O5/c1-21-16-25(9-10-27(21)39-33-36-15-12-28(40-33)24-8-5-14-35-20-24)38-30(42)23-7-4-6-22(17-23)19-37-31(43)26-18-34(2,32(44)45-3)13-11-29(26)41/h4-10,12,14-17,20,26H,11,13,18-19H2,1-3H3,(H,37,43)(H,38,42)(H,36,39,40)/t26-,34-/m1/s1

InChIKey

GREBBMSDFQCEIO-OOXUFLSTSA-N

SMILES

Software	SMILES
CACTVS 3.385	COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)NCc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(C)c3
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cccc(c4)CNC(=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)NCc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(C)c3
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cccc(c4)CNC(=O)C5CC(CCC5=O)(C)C(=O)OC

Formula

C34 H34 N6 O5

Name

methyl (1R,3R)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methylcarbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate

ChEMBL

DrugBank

ZINC

PDB chain

8pt8 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8pt8 Tunable c-Jun N-terminal kinase (JNK) inhibitors that target a specific cysteine by a reversible covalent bond
Resolution	2.78 Å
Binding residue (original residue number in PDB)	I32 V40 M108 M111 A113 N114 C116 Q117 L168
Binding residue (residue number reindexed from 1)	I26 V34 M102 M105 A107 N108 C110 Q111 L162
Annotation score	1

External links

PDB	RCSB:8pt8, PDBe:8pt8, PDBj:8pt8
PDBsum	8pt8
PubMed
UniProt	P45983\|MK08_HUMAN Mitogen-activated protein kinase 8 (Gene Name=MAPK8)

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