Structure of PDB 8pt9 Chain C Binding Site BS01

Receptor Information

>8pt9 Chain C (length=352) 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
MD

Ligand information

Ligand ID

DVI

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-JQJBXXCASA-N

SMILES

Software	SMILES
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
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cccc(c4)NC(=O)C5CC(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 (1S,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

8pt9 Chain C 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	8pt9 Tunable c-Jun N-terminal kinase (JNK) inhibitors that target a specific cysteine by a reversible covalent bond
Resolution	2.7 Å
Binding residue (original residue number in PDB)	I32 S34 V40 A53 M108 L110 M111 A113 N114 C116 Q117 L168
Binding residue (residue number reindexed from 1)	I25 S27 V33 A46 M101 L103 M104 A106 N107 C109 Q110 L161
Annotation score	1

External links

PDB	RCSB:8pt9, PDBe:8pt9, PDBj:8pt9
PDBsum	8pt9
PubMed
UniProt	P45983\|MK08_HUMAN Mitogen-activated protein kinase 8 (Gene Name=MAPK8)

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