Structure of PDB 5v19 Chain A Binding Site BS01

Receptor Information
>5v19 Chain A (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPERPLHEEI
ALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKWGPLKDN
EQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKISDFGTS
KRLTFTGTLQYMAPEIIDKGPRGYGKAADIWSLGCTIIEMATGKPPFYEA
AMFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDKRACANDLLVDEFLK
Ligand information
Ligand ID8V4
InChIInChI=1S/C10H11N3O2/c1-2-13-6-9(5-11-13)12-10(14)8-3-4-15-7-8/h3-7H,2H2,1H3,(H,12,14)
InChIKeyILHOJKHFOLVBOJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCn1cc(NC(=O)c2cocc2)cn1
OpenEye OEToolkits 2.0.6CCn1cc(cn1)NC(=O)c2ccoc2
ACDLabs 12.01n1(CC)cc(cn1)NC(=O)c2ccoc2
FormulaC10 H11 N3 O2
NameN-(1-ethyl-1H-pyrazol-4-yl)furan-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000065477778
PDB chain5v19 Chain A Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5v19 Structure-based drug design of novel ASK1 inhibitors using an integrated lead optimization strategy.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		M754 Q756 V757 G760 L810
Binding residue
(residue number reindexed from 1)		M78 Q80 V81 G84 L134
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.30,IC50=500uM
Enzymatic activity
Catalytic site (original residue number in PDB) D803 K805 D807 N808 D822 T842
Catalytic site (residue number reindexed from 1) D127 K129 D131 N132 D146 T158
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:5v19, PDBe:5v19, PDBj:5v19
PDBsum5v19
PubMed28291695
UniProtQ99683|M3K5_HUMAN Mitogen-activated protein kinase kinase kinase 5 (Gene Name=MAP3K5)

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