Structure of PDB 4xru Chain D Binding Site BS02

Receptor Information
>4xru Chain D (length=287) Species: 553178 (Capnocytophaga gingivalis ATCC 33624) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNNTHHFPKLLILVGAPGSGKSTFARYFIRTEDNWVRVNRDDFRLMQFGD
SLMSPFYEERITKMVEASVIALLKNRTNVIIDATNSSLRSLQDMVHTYTE
YADISFKVFDLPVEELVKRQLQYTKEKFDFKPIPRALKETSLTYADQDTS
LPKAVICDLDGTLSLLNGRDPYNASTADQDLLNTPVAMVLKMAKQQGYKV
ILLSGRENAYREPTERFLAKYQIDYDLLLMRDTNDYRKDNIIKKELFLEE
IQGKYFVEFLLDDRNQVVDMWRRELALPCFQVNYGDF
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 chain4xru Chain D Residue 402 [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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PDB4xru Reconstitution and structure of a bacterial Pnkp1-Rnl-Hen1 RNA repair complex.
Resolution3.41 Å
Binding residue
(original residue number in PDB)		G23 K24 S25 T26
Binding residue
(residue number reindexed from 1)		G20 K21 S22 T23
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K24 D44 D183
Catalytic site (residue number reindexed from 1) K21 D41 D158
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0047846 deoxynucleotide 3'-phosphatase activity

View graph for
Molecular Function
External links
PDB RCSB:4xru, PDBe:4xru, PDBj:4xru
PDBsum4xru
PubMed25882814
UniProtC2M8N3

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