Structure of PDB 8q9v Chain A Binding Site BS01

Receptor Information
>8q9v Chain A (length=543) Species: 662548 (Variovorax sp. RA8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPRNIKAARGTTLRCKGWQQETILRLLENNIENGERPEDLVIYMNAAKAA
RDWDCFDAIVRTLKTMEADETLVVQSGKPVGLFRTHAFAPRVLLANGNVA
GRWAGDANMFELEKRGLTILPGMTAACWQYIGSQGIVQGTYQSFVSAAEQ
YFGGSLAGRIILTAGAGGMGGAQPLAGKMAGAATLVVDVDPVSLERRLNT
GYLDVIATSVDDALARIRTLAAEREGGSVGIVGNAADVFEALHRKELRPD
IVTDQCMVDPYRGYVPSGLSPAEAAQLVRTDPEQALALAAATLARHARAM
LRFRDDGAVVFEYGNTLRARSVAAGVPEAGELPSFVTLFIRPLFCRGIGP
FRWIAASGDPKDIAAIDGIIESTFAEGHMIRQWIPMARKYIQFQGLPARI
GWLGHGERSKLALLVNEAVADGRISAPIAFTRDHLDAGSVASPYRETEKM
QDGSDAVSDWPLLNAMLACSNGASLVALHSNGDKSASAGQTAIADGTPMA
AFKLKSVLDADTGIGVIRYADAGYEVARETRALHGLGIEIGGG
Ligand information
Ligand IDO66
InChIInChI=1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)/t4-/m1/s1
InChIKeyHEXMLHKQVUFYME-SCSAIBSYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CC[CH]1N=CNC1=O
OpenEye OEToolkits 2.0.7C1=NC(C(=O)N1)CCC(=O)O
OpenEye OEToolkits 2.0.7C1=N[C@@H](C(=O)N1)CCC(=O)O
CACTVS 3.385OC(=O)CC[C@H]1N=CNC1=O
FormulaC6 H8 N2 O3
Name3-[(4~{R})-5-oxidanylidene-1,4-dihydroimidazol-4-yl]propanoic acid;
Imidazol-4-one-5-propionic acid
ChEMBL
DrugBank
ZINC
PDB chain8q9v Chain A Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8q9v Structure and Substrate Specificity of S -Methyl Thiourocanate Hydratase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y48 M49 M128 D438 R450
Binding residue
(residue number reindexed from 1)		Y43 M44 M123 D433 R445
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.1.49: urocanate hydratase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016153 urocanate hydratase activity
GO:0016829 lyase activity
Biological Process
GO:0006547 L-histidine metabolic process
GO:0006548 L-histidine catabolic process
GO:0019556 L-histidine catabolic process to glutamate and formamide
GO:0019557 L-histidine catabolic process to glutamate and formate

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8q9v, PDBe:8q9v, PDBj:8q9v
PDBsum8q9v
PubMed38389448
UniProtA0A6P2DXK2

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