Structure of PDB 3ux8 Chain A Binding Site BS02

Receptor Information
>3ux8 Chain A (length=564) Species: 550542 (Geobacillus sp. Y412MC52) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKIIVKGARAHNLKNIDVEIPRGKLVVLTGLSGSGKSSLAFDTIYAEGQR
RYVESPDVDAIEGLSPAISIDQKTRSTVGTVTEIYSVIRDRLGFLQNVGL
DYLTLSRSAGTLSGGEAQRIRLATQIGSRLTGVLYVLDEPSIGLHQRDND
RLIATLKSMRDLGNTLIVVEHDEDTMLAADYLIDIGPGAGIHGGEVVAAG
TPEEVMNDPNSLTGQYLSGKKFIPIPAERRRPDGRWLEVVGAREHNLKNV
SVKIPLGTFVAVTGVSGSGKSTLVNEVLYKALAQKLHRAKAKPGEHRDIR
GLEHLDKVIDIDQSPIGRTPRSNPATYTGVFDDIRDVFASTNEAKVRGYK
KGRFSFNVKGGRCEACHGDGIVPCEVCHGKRYNRETLEVTYKGKNIAEVL
DMTVEDALDFFASIPKIKRKLETLYDVGLGYMKLGQPATTLSGGEAQRVK
LAAELHRRSNGRTLYILDEPTTGLHVDDIARLLDVLHRLVDNGDTVLVIE
HNLDVIKTADYIIDLGPEGGDRGGQIVAVGTPEEVAEVKESHTGRYLKPI
LERDRARMQARYEA
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3ux8 Chain A Residue 1002 [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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PDB3ux8 Structure and mechanism of the UvrA-UvrB DNA damage sensor.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y475 R480 H618 N619 S639 G640 S641 G642 K643 S644 T645
Binding residue
(residue number reindexed from 1)		Y102 R107 H245 N246 S266 G267 S268 G269 K270 S271 T272
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0006289 nucleotide-excision repair
Cellular Component
GO:0009380 excinuclease repair complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ux8, PDBe:3ux8, PDBj:3ux8
PDBsum3ux8
PubMed22307053
UniProtA0A0E0TG05

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