Structure of PDB 7mcs Chain B Binding Site BS01

Receptor Information
>7mcs Chain B (length=402) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RIQAVYRDTGVEAYRDNPFIEALPPLQESVNSAASLKSSLQLTSSDLQKS
RVIRAHTICRIPDDYFQPLGTHLLLSERISVMIRGGYVGRNPKTGDLQKH
LQNGYERVQTGELETFRFEEARSTAQSLLLIGCSGSGKTTSLHRILATYP
QVIYHRELNVEQVVYLKIDCSHNGSLKEICLNFFRALDRALGSNYERRYG
LKRHGIETMLALMSQIANAHVLGLLVIDEIQHLSRSRSGGSQEMLNFFVT
MVNIIGVPVMLIGTPKAREIFEADLRSARRGAGFGAIFWDPIQQTQRGKP
NQEWIAFTDNLWQLQLLQRKDALLSDEVRDVWYELSQGVMDIVVKLFVLA
QLRALALGNERITAGLLRQVYQDELKPVHPMLEALRSGIPERIARYSDLV
VP
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 chain7mcs Chain B Residue 601 [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]
PDB7mcs Structural basis for DNA targeting by the Tn7 transposon.
Resolution3.56 Å
Binding residue
(original residue number in PDB)		P66 F70 G141 K142 T143 T144 F311 M344
Binding residue
(residue number reindexed from 1)		P62 F66 G137 K138 T139 T140 F307 M340
Annotation score3
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:0006310 DNA recombination
GO:0032196 transposition

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7mcs, PDBe:7mcs, PDBj:7mcs
PDBsum7mcs
PubMed35173349
UniProtP05846|TNSC_ECOLX Transposon Tn7 transposition protein TnsC (Gene Name=tnsC)

[Back to BioLiP]