Structure of PDB 3p4x Chain A Binding Site BS01

Receptor Information
>3p4x Chain A (length=399) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFWNEYEDFRSFFKKKFGKDLTGYQRLWAKRIVQGKSFTMVAPTGVGKTT
FGMMTALWLARKGKKSALVFPTVTLVKQTLERLQKLADEKVKIFGFYSSM
KKEEKEKFEKSFEEDDYHILVFSTQFVSKNREKLSQKRFDFVFVDDVDAV
LKASRNIDTLLMMVGIPEEIIRKAFSTIKQGKIYERPKNLKPGILVVSSA
TAKPRGIRPLLFRDLLNFTVGRLVSVARNITHVRISSRSKEKLVELLEIF
RDGILIFAQTEEEGKELYEYLKRFKFNVGETWSEFEKNFEDFKVGKINIL
IGVQAYDLPERIKYVIFWGTPSGPDVYTYIQASGRSSRILNGVLVKGVSV
IFEEDEEIFESLKTRLLLIAEEEIIEEAEANWKELVHEVEESRRRSERE
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 chain3p4x Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3p4x The Conformational Flexibility of the Helicase-like Domain from Thermotoga maritima Reverse Gyrase Is Restricted by the Topoisomerase Domain.
Resolution2.41 Å
Binding residue
(original residue number in PDB)		F71 F75 D78 T80 Q83 G103 G105 K106 T107 T108
Binding residue
(residue number reindexed from 1)		F13 F17 D20 T22 Q25 G45 G47 K48 T49 T50
Annotation score5
Enzymatic activity
Enzyme Commision number 5.6.2.-
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0003677 DNA binding
GO:0003916 DNA topoisomerase activity
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0006265 DNA topological change

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Molecular Function
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Biological Process
External links
PDB RCSB:3p4x, PDBe:3p4x, PDBj:3p4x
PDBsum3p4x
PubMed21627332
UniProtO51934|RGYR_THEMA Reverse gyrase (Gene Name=rgy)

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