Structure of PDB 9ema Chain F Binding Site BS01

Receptor Information
>9ema Chain F (length=332) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTRIERIGAHSHIRGLGLDDALEPRQASQGMVGQLAARRAAGVVLEMIRE
GKIAGRAVLIAGQPGTGKTAIAMGMAQALGPDTPFTAIAGSEIFSLEMSK
TEALTQAFRRSIGVRIKEVVHTVSLHEIDVINSRTQGFLALFSGDTGEIK
SEVREQINAKVAEWREEGKAEIIPGVLFIDEVHMLDIESFSFLNRALESD
MAPVLIMATNRGITRIRGTSYQSPHGIPIDLLDRLLIVSTTPYSEKDTKQ
ILRIRCEEEDVEMSEDAYTVLTRIGLETSLRYAIQLITAASLVCRKRKGT
EVQVDDIKRVYSLFLDESRSTQYMKEYQDAFL
Ligand information
Ligand IDA1H5V
InChIInChI=1S/C29H34ClFN4O5/c1-5-40-24-14-21(31)20(30)13-19(24)27(37)32-17-29(2,3)15-25(36)33-26-23(16-39-4)34-12-8-10-18-9-6-7-11-22(18)35(34)28(26)38/h6-7,9,11,13-14H,5,8,10,12,15-17H2,1-4H3,(H,32,37)(H,33,36)
InChIKeyVYCOZEBCSAQCES-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1cc(F)c(Cl)cc1C(=O)NCC(C)(C)CC(=O)NC2=C(COC)N3CCCc4ccccc4N3C2=O
OpenEye OEToolkits 2.0.7CCOc1cc(c(cc1C(=O)NCC(C)(C)CC(=O)NC2=C(N3CCCc4ccccc4N3C2=O)COC)Cl)F
FormulaC29 H34 Cl F N4 O5
Name5-chloranyl-2-ethoxy-4-fluoranyl-~{N}-[4-[[3-(methoxymethyl)-1-oxidanylidene-6,7-dihydro-5~{H}-pyrazolo[1,2-a][1,2]benzodiazepin-2-yl]amino]-2,2-dimethyl-4-oxidanylidene-butyl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain9ema Chain C Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB9ema Mechanism of allosteric inhibition of RUVBL1-RUVBL2 by the small-molecule CB-6644
Resolution2.4 Å
Binding residue
(original residue number in PDB)		A87 M88 A91 F100 A102
Binding residue
(residue number reindexed from 1)		A72 M73 A76 F85 A87
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.4.12: DNA helicase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008094 ATP-dependent activity, acting on DNA
GO:0016887 ATP hydrolysis activity

View graph for
Molecular Function
External links
PDB RCSB:9ema, PDBe:9ema, PDBj:9ema
PDBsum9ema
PubMed
UniProtQ9Y230|RUVB2_HUMAN RuvB-like 2 (Gene Name=RUVBL2)

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