Structure of PDB 9ema Chain D Binding Site BS02

Receptor Information
>9ema Chain D (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 IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain9ema Chain D Residue 801 [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)		A24 H25 H27 M46 V47 P79 G80 T81 G82 K83 T84 A85 N329 Y362 R400
Binding residue
(residue number reindexed from 1)		A9 H10 H12 M31 V32 P64 G65 T66 G67 K68 T69 A70 N210 Y243 R281
Annotation score5
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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