Structure of PDB 5c3q Chain A Binding Site BS02

Receptor Information
>5c3q Chain A (length=335) Species: 5141 (Neurospora crassa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSMEKAAVNEDGLVIPLIDFSKFLEGDETLKLETAKAILHGFQTAGFIYL
KNIPIQPDFREHVFNTSAKFFKLPKEKKLEVGWTTPEANRGYSAPGREKV
TQLTDPAEIEKIRSAAPDIKESYEIGREDEPGHPNPWPAEQDDLVGFKST
MNNFFDQCKALHIEVMRAIAVGMGIDANYFDSFVDVGDNILRLLHYPAVK
SEVFKINPGQVRAGEHTDYGSITLLFQDSRGGLQVKSPNGQFIDATPIEN
TVVVNAGDLLARWSNDTIKSTVHRVVEPPKQEDVHPPRYSIAYFCNPNHK
SYIEAIPGTYAAESERKYEGINSGKYLVQRLAATY
Ligand information
Ligand IDTDR
InChIInChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
InChIKeyRWQNBRDOKXIBIV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CC1=CNC(=O)NC1=O
ACDLabs 10.04O=C1C(=CNC(=O)N1)C
FormulaC5 H6 N2 O2
NameTHYMINE
ChEMBLCHEMBL993
DrugBankDB03462
ZINCZINC000000157062
PDB chain5c3q Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5c3q Molecular basis for the substrate specificity and catalytic mechanism of thymine-7-hydroxylase in fungi
Resolution2.05 Å
Binding residue
(original residue number in PDB)		R190 D216 Y217 F292
Binding residue
(residue number reindexed from 1)		R192 D218 Y219 F294
Annotation score4
Binding affinityMOAD: Kd=32uM
Enzymatic activity
Catalytic site (original residue number in PDB) R190 A211 H214 D216 H271
Catalytic site (residue number reindexed from 1) R192 A213 H216 D218 H273
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0044283 small molecule biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5c3q, PDBe:5c3q, PDBj:5c3q
PDBsum5c3q
PubMed26429971
UniProtQ7RYZ9

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