Structure of PDB 5c3r Chain D Binding Site BS02

Receptor Information
>5c3r Chain D (length=329) Species: 5141 (Neurospora crassa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KAAVNEDGLVIPLIDFSKFLEGDETLKLETAKAILHGFQTAGFIYLKNIP
IQPDFREHVFNTSAKFFKLPKEKKLEVGWTTPEANRGYSAPGREKVTQLT
DPAEIEKIRSAAPDIKESYEIGREDEPGHPNPWPAEQDDLVGFKSTMNNF
FDQCKALHIEVMRAIAVGMGIDANYFDSFVDVGDNILRLLHYPAVKSEVF
KINPGQVRAGEHTDYGSITLLFQDSRGGLQVKSPNGQFIDATPIENTVVV
NAGDLLARWSNDTIKSTVHRVVEPPKQEDVHPPRYSIAYFCNPNHKSYIE
AIPGTYAAESERKYEGINSGKYLVQRLAA
Ligand information
Ligand IDHMU
InChIInChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)
InChIKeyJDBGXEHEIRGOBU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=C(C(=O)NC(=O)N1)CO
ACDLabs 10.04O=C1C(=CNC(=O)N1)CO
CACTVS 3.341OCC1=CNC(=O)NC1=O
FormulaC5 H6 N2 O3
Name5-HYDROXYMETHYL URACIL;
5-(HYDROXYMETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE
ChEMBLCHEMBL1233360
DrugBank
ZINCZINC000000114121
PDB chain5c3r Chain D Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5c3r Molecular basis for the substrate specificity and catalytic mechanism of thymine-7-hydroxylase in fungi
Resolution2.35 Å
Binding residue
(original residue number in PDB)		R190 H214 D216 Y217 F292
Binding residue
(residue number reindexed from 1)		R188 H212 D214 Y215 F290
Annotation score1
Binding affinityMOAD: Kd=30.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) R190 A211 H214 D216 H271
Catalytic site (residue number reindexed from 1) R188 A209 H212 D214 H269
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0044283 small molecule biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5c3r, PDBe:5c3r, PDBj:5c3r
PDBsum5c3r
PubMed26429971
UniProtQ7RYZ9

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