Structure of PDB 2q7u Chain A Binding Site BS03

Receptor Information

>2q7u Chain A (length=268) Species: 83333 (Escherichia coli K-12)

MMSIAQVRSAGSAGNFYTDKDNYYVLGSMGERWAGRGAEQLGLQGSVDKD
VFTRLLEGRLPDGADLSRMQDGSNRHRPGYDLTFSAPKSVSMMAMLGGDK
RLIDAHNQAVDFAVRQVEALASTRVMTQSETVLTGNLVMALFNHDTSRDQ
EPQLHTHAVVANVTQHNGEWKTLSSDKVGKTGFIENVYANQIAFGRLYRE
KLKEQVEALGYETEVVGKHGMWEMPGVPVEAFSGRVDPEIKMAEWMQTLK
ETGFDIRAYRDAADQRAD

Ligand information

• Ligand ID: TMP
• InChI: InChI=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
• InChIKey: GYOZYWVXFNDGLU-XLPZGREQSA-N
• SMILES:
  CACTVS 3.341: CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
  OpenEye OEToolkits 1.5.0: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O
  OpenEye OEToolkits 1.5.0: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
  CACTVS 3.341: CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O
  ACDLabs 10.04: O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)COP(=O)(O)O
• Formula: C10 H15 N2 O8 P
• Name: THYMIDINE-5'-PHOSPHATE
• ChEMBL: CHEMBL394429
• DrugBank: DB01643
• ZINC: ZINC000001678872
• PDB chain: 2q7u Chain A Residue 2001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2q7u Disrupting antibiotic resistance propagation by inhibiting the conjugative DNA relaxase.
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): R8 F16 R150 H159
• Binding residue (residue number reindexed from 1): R8 F16 R148 H157
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.6.4.12: DNA helicase.
  5.6.2.1: DNA topoisomerase.

External links

• PDB: RCSB:2q7u, PDBe:2q7u, PDBj:2q7u
• PDBsum: 2q7u
• PubMed: 17630285
• UniProt: P14565|TRAI1_ECOLI Multifunctional conjugation protein TraI (Gene Name=traI)