Structure of PDB 9ema Chain E Binding Site BS01

Receptor Information
>9ema Chain E (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 B Residue 501 [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)		M88 A91 F100 A102
Binding residue
(residue number reindexed from 1)		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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