Structure of PDB 5c3s Chain B Binding Site BS01

Receptor Information
>5c3s Chain B (length=310) Species: 5141 (Neurospora crassa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEKAAVNEDGLVIPLIDFSKFLEGDETLKLETAKAILHGFQTAGFIYLKN
IPIQPDFREHVFNTSAKFFKLPKEKKLEVGWTTPEANRGYSAPDIKESYE
IGREDEPGHPNPWPAEQDDLVGFKSTMNNFFDQCKALHIEVMRAIAVGMG
IDANYFDSFVDVGDNILRLLHYPAVKSEVFKINPGQVRAGEHTDYGSITL
LFQDSRGGLQVKSPNGQFIDATPIENTVVVNAGDLLARWSNDTIKSTVHR
VVEPPKQEDVHPPRYSIAYFCNPNHKSYIEAIPGTYAAESERKYEGINSG
KYLVQRLAAT
Ligand information
Ligand IDAKG
InChIInChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
InChIKeyKPGXRSRHYNQIFN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(=O)CCC(=O)O
OpenEye OEToolkits 1.7.6C(CC(=O)O)C(=O)C(=O)O
CACTVS 3.385OC(=O)CCC(=O)C(O)=O
FormulaC5 H6 O5
Name2-OXOGLUTARIC ACID
ChEMBLCHEMBL1686
DrugBankDB08845
ZINCZINC000001532519
PDB chain5c3s Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5c3s Molecular basis for the substrate specificity and catalytic mechanism of thymine-7-hydroxylase in fungi
Resolution2.15 Å
Binding residue
(original residue number in PDB)		R190 L192 Y194 H214 L223 H271 V273 R286 S288 F292
Binding residue
(residue number reindexed from 1)		R168 L170 Y172 H192 L201 H249 V251 R264 S266 F270
Annotation score4
Binding affinityMOAD: Kd=34.4uM
Enzymatic activity
Catalytic site (original residue number in PDB) R190 A211 H214 D216 H271
Catalytic site (residue number reindexed from 1) R168 A189 H192 D194 H249
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:5c3s, PDBe:5c3s, PDBj:5c3s
PDBsum5c3s
PubMed26429971
UniProtQ7RYZ9

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