Structure of PDB 6t87 Chain A Binding Site BS02

Receptor Information
>6t87 Chain A (length=454) Species: 211586 (Shewanella oneidensis MR-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEYTYDVVIIGSGGAGFSAGLEAIAAGRSAVIIEKMPIIGGNSLISGAEM
NVAGSWVQKNMGITDSKELFISDTLKGGDFKGDPEMVKTMVDNAVGAAEW
LRDYVKVEFYPDQLFQFGGHSVKRALIPKGHTGAEVISKFSIKADEVGLP
IHTNTKAEKLIQDQTGRIVGVEAAHNGKTITYHAKRGVVIATGGFSSNME
MRKKYNPELDERYGSTGHAGGTGDGIVMAEKIHAAAKNMGYIQSYPICSP
TSGAIALIADSRFFGAVLINQKGERFVEELERRDVISHAILAQPGRYTYV
LWNQDIENVAHTVEMHQGELKEFTKDGLMYKVDTLEEAAKVFNIPEDKLL
STIKDVNHYAATGKDEAFNHRSGLVDLSKGPYWILKATPSVHHTMGGLVV
DTRTRVLDEQGKVIPGLFAAGEVTGLTHGTNRLGGNAYTDIIVYGRIAGQ
EAAK
Ligand information
Ligand IDURO
InChIInChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
InChIKeyLOIYMIARKYCTBW-OWOJBTEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)C=Cc1c[nH]cn1
ACDLabs 10.04O=C(O)\C=C\c1ncnc1
CACTVS 3.341OC(=O)\C=C\c1c[nH]cn1
OpenEye OEToolkits 1.5.0c1c(nc[nH]1)C=CC(=O)O
FormulaC6 H6 N2 O2
Name(2E)-3-(1H-IMIDAZOL-4-YL)ACRYLIC ACID
ChEMBLCHEMBL1236602
DrugBankDB01971
ZINCZINC000034633903
PDB chain6t87 Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6t87 Structural characterization of the microbial enzyme urocanate reductase mediating imidazole propionate production.
Resolution1.56 Å
Binding residue
(original residue number in PDB)		E177 L385 D388 R411 H520 R560 G562
Binding residue
(residue number reindexed from 1)		E49 L257 D260 R283 H392 R432 G434
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) F245 Q371 Y373 A384 A387 R390 R411 H520 H521 R560
Catalytic site (residue number reindexed from 1) F117 Q243 Y245 A256 A259 R262 R283 H392 H393 R432
Enzyme Commision number 1.3.99.33: urocanate reductase.
Gene Ontology
Molecular Function
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:6t87, PDBe:6t87, PDBj:6t87
PDBsum6t87
PubMed33649331
UniProtQ8CVD0|URDA_SHEON Urocanate reductase (Gene Name=urdA)

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