Structure of PDB 1ixs Chain B Binding Site BS01

Receptor Information
>1ixs Chain B (length=315) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LALRPKTLDEYIGQERLKQKLRVYLEAAKARKEPLEHLLLFGPPGLGKTT
LAHVIAHELGVNLRVTSGPAIEKPGDLAAILANSLEEGDILFIDEIHRLS
RQAEEHLYPAMEDFVMDIVIGQGPAARTIRLELPRFTLIGATTRPGLITA
PLLSRFGIVEHLEYYTPEELAQGVMRDARLLGVRITEEAALEIGRRSRGT
MRVAKRLFRRVRDFAQVAGEEVITRERALEALAALGLDELGLEKRDREIL
EVLILRFGGGPVGLATLATALSEDPGTLEEVHEPYLIRQGLLKRTPRGRV
ATELAYRHLGYPPPV
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain1ixs Chain B Residue 319 [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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PDB1ixs Crystal Structure of the RuvA-RuvB Complex: A Structural Basis for the Holliday Junction Migrating Motor Machinery
Resolution3.2 Å
Binding residue
(original residue number in PDB)		Y14 I15 G50 K51 T52 T53 M204 R205
Binding residue
(residue number reindexed from 1)		Y11 I12 G47 K48 T49 T50 M201 R202
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) K51 T52 D97 T146 R205
Catalytic site (residue number reindexed from 1) K48 T49 D94 T143 R202
Enzyme Commision number 3.6.4.12: DNA helicase.
Gene Ontology
Molecular Function
GO:0000400 four-way junction DNA binding
GO:0003677 DNA binding
GO:0005524 ATP binding
GO:0009378 four-way junction helicase activity
GO:0016787 hydrolase activity
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0006281 DNA repair
GO:0006310 DNA recombination
GO:0032508 DNA duplex unwinding
Cellular Component
GO:0005737 cytoplasm
GO:0048476 Holliday junction resolvase complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1ixs, PDBe:1ixs, PDBj:1ixs
PDBsum1ixs
PubMed12408833
UniProtQ5SL87|RUVB_THET8 Holliday junction branch migration complex subunit RuvB (Gene Name=ruvB)

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