Structure of PDB 7mu7 Chain A Binding Site BS01

Receptor Information
>7mu7 Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPERDSRYSQ
PLHEEIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKW
GPLKDNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKI
SDFGTSKRLEEFTGTLQYMAPEIIDKGPRGYGKAADIWSLGCTIIEMATG
KPPFYELGEPQAAMFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDKRA
CANDLLVDEFLKV
Ligand information
Ligand IDRFG
InChIInChI=1S/C19H19N9O2/c1-12(2)27-11-22-25-17(27)14-5-4-6-15(23-14)24-18(29)13-10-28(26-19(13)30-3)16-9-20-7-8-21-16/h4-12H,1-3H3,(H,23,24,29)
InChIKeyFTPVMITWJIXRGQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)n1cnnc1c2cccc(n2)NC(=O)c3cn(nc3OC)c4cnccn4
ACDLabs 12.01C(Nc2nc(c1nncn1C(C)C)ccc2)(c3cn(nc3OC)c4cnccn4)=O
CACTVS 3.385COc1nn(cc1C(=O)Nc2cccc(n2)c3nncn3C(C)C)c4cnccn4
FormulaC19 H19 N9 O2
Name3-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-1-(pyrazin-2-yl)-1H-pyrazole-4-carboxamide
ChEMBLCHEMBL4632672
DrugBank
ZINC
PDB chain7mu7 Chain A Residue 1003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7mu7 Discovery of Potent, Selective and CNS-Penetrant Apoptosis Signal-regulating Kinase 1 (ASK1) Inhibitors that Modulate Brain Inflammation in Vivo
Resolution2.298 Å
Binding residue
(original residue number in PDB)		G687 V694 A707 K709 M754 E755 Q756 V757 G759 G760 L810 D822
Binding residue
(residue number reindexed from 1)		G17 V24 A37 K39 M84 E85 Q86 V87 G89 G90 L140 D152
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.25: mitogen-activated protein kinase kinase kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:7mu7, PDBe:7mu7, PDBj:7mu7
PDBsum7mu7
PubMed
UniProtQ99683|M3K5_HUMAN Mitogen-activated protein kinase kinase kinase 5 (Gene Name=MAP3K5)

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