Structure of PDB 5v19 Chain B Binding Site BS01

Receptor Information

>5v19 Chain B (length=260) Species: 9606 (Homo sapiens)

LLEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPERQPLHE
EIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKWGPLK
DNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKISDFG
TSKRCTETFTGTLQYMAPEIIDKGPRGYGKAADIWSLGCTIIEMATGKPP
FYELGEPQAAMFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDKRACAN
DLLVDEFLKV

Ligand information

• Ligand ID: 8V4
• InChI: InChI=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)
• InChIKey: ILHOJKHFOLVBOJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: CCn1cc(NC(=O)c2cocc2)cn1
  OpenEye OEToolkits 2.0.6: CCn1cc(cn1)NC(=O)c2ccoc2
  ACDLabs 12.01: n1(CC)cc(cn1)NC(=O)c2ccoc2
• Formula: C10 H11 N3 O2
• Name: N-(1-ethyl-1H-pyrazol-4-yl)furan-3-carboxamide
• ZINC: ZINC000065477778
• PDB chain: 5v19 Chain B Residue 1000

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5v19 Structure-based drug design of novel ASK1 inhibitors using an integrated lead optimization strategy.
• Resolution: 3.1 Å
• Binding residue (original residue number in PDB): V738 M754 Q756 V757 L810
• Binding residue (residue number reindexed from 1): V64 M80 Q82 V83 L136
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D803 K805 D807 N808 D822 T842
• Catalytic site (residue number reindexed from 1): D129 K131 D133 N134 D148 T162
• 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

External links

• PDB: RCSB:5v19, PDBe:5v19, PDBj:5v19
• PDBsum: 5v19
• PubMed: 28291695
• UniProt: Q99683|M3K5_HUMAN Mitogen-activated protein kinase kinase kinase 5 (Gene Name=MAP3K5)