Structure of PDB 8pt9 Chain A Binding Site BS01

Receptor Information

>8pt9 Chain A (length=353) Species: 9606 (Homo sapiens)

NNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKKL
SRPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYIV
MELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNI
VVKSDCTLKILDFGLARTTSFMMTPYVVTRYYRAPEVILGMGYKENVDIW
SVGCIMGEMIKGGVLFPGTDHIDQWNKVIEQLGTPCPEFMKKLQPTVRTY
VENRPKYAGYSFEKLFPDVLFPADSEHNKLKASQARDLLSKMLVIDASKR
ISVDEALQHPYINVWYDPSEAEAPPPKIPKQLDEREHTIEEWKELIYKEV
MDL

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:
  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
• PDB chain: 8pt9 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• 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 G35 V40 M111 D112 N114 C116 Q117
• Binding residue (residue number reindexed from 1): I25 G28 V33 M104 D105 N107 C109 Q110
• Annotation score: 1

External links

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