Structure of PDB 6t88 Chain A Binding Site BS02

Receptor Information
>6t88 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 IDMWQ
InChIInChI=1S/C6H8N2O2/c9-6(10)2-1-5-3-7-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10)
InChIKeyZCKYOWGFRHAZIQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CCc1[nH]cnc1
OpenEye OEToolkits 2.0.7c1c([nH]cn1)CCC(=O)O
FormulaC6 H8 N2 O2
Name3-(1~{H}-imidazol-5-yl)propanoic acid
ChEMBLCHEMBL84253
DrugBank
ZINCZINC000091688852
PDB chain6t88 Chain A Residue 608 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6t88 Structural characterization of the microbial enzyme urocanate reductase mediating imidazole propionate production.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		E177 F245 Y373 L385 D388 H520 R560 G562
Binding residue
(residue number reindexed from 1)		E49 F117 Y245 L257 D260 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:6t88, PDBe:6t88, PDBj:6t88
PDBsum6t88
PubMed33649331
UniProtQ8CVD0|URDA_SHEON Urocanate reductase (Gene Name=urdA)

[Back to BioLiP]