Structure of PDB 3ijl Chain A Binding Site BS01

Receptor Information
>3ijl Chain A (length=336) Species: 818 (Bacteroides thetaiotaomicron) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KMTFFPYELKLRHVFTVATYSRTTTPDVQVEIEYEGVTGYGEASMPPYLG
ETVESVMNFLKKVNLEQFSDPFQLEDILSYVDSLSPKDTAAKAAVDIALH
DLVGKLLGAPWYKIWGLNKEKTPSTTFTIGIDTPDVVRAKTKECAGLFNI
LKVKLGRDNDKEMIETIRSVTDLPIAVDANQGWKDRQYALDMIHWLKEKG
IVMIEQPMPKEQLDDIAWVTQQSPLPVFADESLQRLGDVAALKGAFTGIN
IKLMKCTGMREAWKMVTLAHALGMRVMVGCMTETSCAISAASQFSPAVDF
ADLDGNLLISNDRFKGVEVVNGKITLNDLPGIGVMK
Ligand information
Ligand IDPRO
InChIInChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
InChIKeyONIBWKKTOPOVIA-BYPYZUCNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C[C@H](NC1)C(=O)O
CACTVS 3.341OC(=O)[C@@H]1CCCN1
CACTVS 3.341OC(=O)[CH]1CCCN1
OpenEye OEToolkits 1.5.0C1CC(NC1)C(=O)O
ACDLabs 10.04O=C(O)C1NCCC1
FormulaC5 H9 N O2
NamePROLINE
ChEMBLCHEMBL54922
DrugBankDB00172
ZINCZINC000000895360
PDB chain3ijl Chain A Residue 384 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ijl Homology models guide discovery of diverse enzyme specificities among dipeptide epimerases in the enolase superfamily.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		C326 D348 D350 L354
Binding residue
(residue number reindexed from 1)		C280 D302 D304 L308
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F61 T174 L197 K198 K200 D224 N226 E251 D276 E277 K298 G325 C326 M327 D345 A347 D348 L349
Catalytic site (residue number reindexed from 1) F15 T128 L151 K152 K154 D178 N180 E205 D230 E231 K252 G279 C280 M281 D299 A301 D302 L303
Enzyme Commision number 5.1.1.20: L-Ala-D/L-Glu epimerase.
Gene Ontology
Molecular Function
GO:0016855 racemase and epimerase activity, acting on amino acids and derivatives

View graph for
Molecular Function
External links
PDB RCSB:3ijl, PDBe:3ijl, PDBj:3ijl
PDBsum3ijl
PubMed22392983
UniProtQ8A861|AEEP_BACTN L-Ala-D/L-Glu epimerase (Gene Name=BT_1313)

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