Structure of PDB 3qvl Chain A Binding Site BS01

Receptor Information
>3qvl Chain A (length=245) Species: 272620 (Klebsiella pneumoniae subsp. pneumoniae MGH 78578) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVRIQVINPNTSLAMTETIGAAARAVAAPGTEILAVCPRAGVPSIEGHFD
EAIAAVGVLEQIRAGREQGVDGHVIASFGDPGLLAARELAQGPVIGIAEA
AMHMATMVATRFSIVTTLPRTLIIARHLLHQYGFHQHCAALHAIDLPVLA
LEDGSGLAQEKVRERCIRALKEDGSGAIVLGSGGMATLAQQLTRELRVPV
IDGVSAAVKMVESLVALGLATSKHGDLAFPEKKALSGQFQSLNPF
Ligand information
Ligand ID5HY
InChIInChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/t2-/m1/s1
InChIKeyDQQLZADYSWBCOX-UWTATZPHSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)C[CH]1NC(=O)NC1=O
CACTVS 3.370OC(=O)C[C@H]1NC(=O)NC1=O
ACDLabs 12.01O=C1NC(=O)NC1CC(=O)O
OpenEye OEToolkits 1.7.0C([C@@H]1C(=O)NC(=O)N1)C(=O)O
OpenEye OEToolkits 1.7.0C(C1C(=O)NC(=O)N1)C(=O)O
FormulaC5 H6 N2 O4
Name[(4R)-2,5-dioxoimidazolidin-4-yl]acetic acid;
Hydantoin-5-acetic acid
ChEMBL
DrugBank
ZINCZINC000000901817
PDB chain3qvl Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qvl Characterization of the Structure and Function of Klebsiella pneumoniae Allantoin Racemase.
Resolution1.822 Å
Binding residue
(original residue number in PDB)		I47 S79 F80 T119 V150 G183 S184
Binding residue
(residue number reindexed from 1)		I45 S77 F78 T117 V148 G181 S182
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0036361 racemase activity, acting on amino acids and derivatives

View graph for
Molecular Function
External links
PDB RCSB:3qvl, PDBe:3qvl, PDBj:3qvl
PDBsum3qvl
PubMed21616082
UniProtA6T9E8

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