Structure of PDB 1in4 Chain A Binding Site BS01

Receptor Information
>1in4 Chain A (length=298) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFLRPKSLDEFIGQENVKKKLSLALEAAKMRGEVLDHVLLAGPPGLGKTT
LAHIIASELQTNIHVTSGPVLVKQGDMAAILTSLERGDVLFIDEIHRLNK
AVEELLYSAIEDFQIDIQPFTLVGATTRSGLLSSPLRSRFGIILELDFYT
VKELKEIIKRAASLMDVEIEDAAAEMIAKRSRGTPRIAIRLTKRVRDMLT
VVKADRINTDIVLKTMEVLNIDDEGLDEFDRKILKTIIEIYRGGPVGLNA
LAASLGVEADTLSEVYEPYLLQAGFLARTPRGRIVTEKAYKHLKYEVP
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 chain1in4 Chain A Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1in4 Structure and mechanism of the RuvB Holliday junction branch migration motor.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		R20 P21 F27 I28 G61 G63 K64 T65 T66 Y180 I188 P216 R217
Binding residue
(residue number reindexed from 1)		R4 P5 F11 I12 G45 G47 K48 T49 T50 Y149 I157 P185 R186
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K64 T65 D109 T158 R217
Catalytic site (residue number reindexed from 1) K48 T49 D93 T127 R186
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:1in4, PDBe:1in4, PDBj:1in4
PDBsum1in4
PubMed11478862
UniProtQ56313|RUVB_THEMA Holliday junction branch migration complex subunit RuvB (Gene Name=ruvB)

[Back to BioLiP]