Structure of PDB 3qvk Chain A Binding Site BS01

Receptor Information
>3qvk 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 ID2AL
InChIInChI=1S/C4H4N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h(H4,5,6,7,8,9,10,11)
InChIKeyMFAONEQLPARJAO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1C(=NC(=O)N1)NC(=O)N
CACTVS 3.341NC(=O)NC1=NC(=O)NC1=O
OpenEye OEToolkits 1.5.0C1(=O)C(=NC(=O)N1)NC(=O)N
FormulaC4 H4 N4 O3
Name1-(2,5-DIOXO-2,5-DIHYDRO-1H-IMIDAZOL-4-YL)UREA;
ALLANTOIN
ChEMBL
DrugBank
ZINCZINC000024779397
PDB chain3qvk Chain A Residue 451 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qvk Characterization of the Structure and Function of Klebsiella pneumoniae Allantoin Racemase.
Resolution1.999 Å
Binding residue
(original residue number in PDB)		N12 I47 S79 F80 T119 V150 G183 S184
Binding residue
(residue number reindexed from 1)		N10 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:3qvk, PDBe:3qvk, PDBj:3qvk
PDBsum3qvk
PubMed21616082
UniProtA6T9E8

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