Structure of PDB 6qya Chain C Binding Site BS01

Receptor Information
>6qya Chain C (length=282) Species: 1351 (Enterococcus faecalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEEAYLALGKKILEEGHFKEDRTGTGTYSLFGYQMRFDLAKGFPLLTTKR
VPFGLIKSELLWFLKGDTNIRYLLERNNHIWDEWAFERYVKKFCDAILND
AEFAEKYGELGNIYGAQWRHWETKDGSFIDQLANVIEMIKTNPDSRRLIV
SAWNPEDVPSMALPPCHTMFQFYVNEGKLSCQLYQRSADVFLGVPFNIAS
YALLTHLIAHETGLEVGEFVHTLGDAHLYQNHVEQMQEQLSREVRSFPTL
VLNPDKASVFDFDMEDIKVEGYDPHPTIKAPI
Ligand information
Ligand IDUMP
InChIInChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
InChIKeyJSRLJPSBLDHEIO-SHYZEUOFSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
CACTVS 3.370O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.6C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
CACTVS 3.370O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.6C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
FormulaC9 H13 N2 O8 P
Name2'-DEOXYURIDINE 5'-MONOPHOSPHATE;
DUMP
ChEMBLCHEMBL211312
DrugBankDB03800
ZINCZINC000004228260
PDB chain6qya Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qya Structural Comparison ofEnterococcus faecalisand Human Thymidylate Synthase Complexes with the Substrate dUMP and Its Analogue FdUMP Provides Hints about Enzyme Conformational Variabilities.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		R22 C197 R217 S218 A219 D220 N228 H258 Y260
Binding residue
(residue number reindexed from 1)		R22 C166 R186 S187 A188 D189 N197 H227 Y229
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) E59 W81 Y145 C197 R217 D220
Catalytic site (residue number reindexed from 1) E59 W81 Y114 C166 R186 D189
Enzyme Commision number 2.1.1.45: thymidylate synthase.
Gene Ontology
Molecular Function
GO:0004799 thymidylate synthase activity
GO:0008168 methyltransferase activity
GO:0016741 transferase activity, transferring one-carbon groups
Biological Process
GO:0006231 dTMP biosynthetic process
GO:0006235 dTTP biosynthetic process
GO:0009165 nucleotide biosynthetic process
GO:0032259 methylation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6qya, PDBe:6qya, PDBj:6qya
PDBsum6qya
PubMed30935102
UniProtQ834R3|TYSY_ENTFA Thymidylate synthase (Gene Name=thyA)

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