Structure of PDB 2q7t Chain B Binding Site BS02
Receptor Information
>2q7t Chain B (length=265) Species:
83333
(Escherichia coli K-12) [
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MMSIAQVRSAGSAGNFYTDKDNYYVLGSMGERWAGRGAEQLGLQGSVDKD
VFTRLLEGRLPDGADSNRHRPGYDLTFSAPKSVSMMAMLGGDKRLIDAHN
QAVDFAVRQVEALASTRVMTDGQSETVLTGNLVMALFNHDTSRDQEPQLH
THAVVANVTQHNGEWKTLSSDKVGKTGFIENVYANQIAFGRLYREKLKEQ
VEALGYETEVVGKHGMWEMPGVPVEAFSSKQHVDPEIKMAEWMQTLKETG
FDIRAYRDAADQRAD
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
Software
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
2q7t Chain B Residue 2001 [
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Receptor-Ligand Complex Structure
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PDB
2q7t
Disrupting antibiotic resistance propagation by inhibiting the conjugative DNA relaxase.
Resolution
2.42 Å
Binding residue
(original residue number in PDB)
F1016 K1265
Binding residue
(residue number reindexed from 1)
F16 K230
Annotation score
1
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
PDBsum
2q7t
PubMed
17630285
UniProt
P14565
|TRAI1_ECOLI Multifunctional conjugation protein TraI (Gene Name=traI)
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