Structure of PDB 2q7t Chain B Binding Site BS02

Receptor Information
>2q7t Chain B (length=265) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MMSIAQVRSAGSAGNFYTDKDNYYVLGSMGERWAGRGAEQLGLQGSVDKD
VFTRLLEGRLPDGADSNRHRPGYDLTFSAPKSVSMMAMLGGDKRLIDAHN
QAVDFAVRQVEALASTRVMTDGQSETVLTGNLVMALFNHDTSRDQEPQLH
THAVVANVTQHNGEWKTLSSDKVGKTGFIENVYANQIAFGRLYREKLKEQ
VEALGYETEVVGKHGMWEMPGVPVEAFSSKQHVDPEIKMAEWMQTLKETG
FDIRAYRDAADQRAD
Ligand information
Ligand IDTMP
InChIInChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
InChIKeyGYOZYWVXFNDGLU-XLPZGREQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
CACTVS 3.341CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O
ACDLabs 10.04O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)COP(=O)(O)O
FormulaC10 H15 N2 O8 P
NameTHYMIDINE-5'-PHOSPHATE
ChEMBLCHEMBL394429
DrugBankDB01643
ZINCZINC000001678872
PDB chain2q7t Chain B Residue 2001 [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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PDB2q7t Disrupting antibiotic resistance propagation by inhibiting the conjugative DNA relaxase.
Resolution2.42 Å
Binding residue
(original residue number in PDB)
F1016 K1265
Binding residue
(residue number reindexed from 1)
F16 K230
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.4.12: DNA helicase.
5.6.2.1: DNA topoisomerase.
External links
PDB RCSB:2q7t, PDBe:2q7t, PDBj:2q7t
PDBsum2q7t
PubMed17630285
UniProtP14565|TRAI1_ECOLI Multifunctional conjugation protein TraI (Gene Name=traI)

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