Structure of PDB 3ijq Chain B Binding Site BS01

Receptor Information
>3ijq Chain B (length=337) Species: 818 (Bacteroides thetaiotaomicron) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKMTFFPYELKLRHVFTVATYSRTTTPDVQVEIEYEGVTGYGEASMPPYL
GETVESVMNFLKKVNLEQFSDPFQLEDILSYVDSLSPKDTAAKAAVDIAL
HDLVGKLLGAPWYKIWGLNKEKTPSTTFTIGIDTPDVVRAKTKECAGLFN
ILKVKLGRDNDKEMIETIRSVTDLPIAVDANQGWKDRQYALDMIHWLKEK
GIVMIEQPMPKEQLDDIAWVTQQSPLPVFADESLQRLGDVAALKGAFTGI
NIKLMKCTGMREAWKMVTLAHALGMRVMVGCMTETSCAISAASQFSPAVD
FADLDGNLLISNDRFKGVEVVNGKITLNDLPGIGVMK
Ligand information
Ligand IDALA
InChIInChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
InChIKeyQNAYBMKLOCPYGJ-REOHCLBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(=O)O)N
CACTVS 3.341C[CH](N)C(O)=O
ACDLabs 10.04O=C(O)C(N)C
CACTVS 3.341C[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)O)N
FormulaC3 H7 N O2
NameALANINE
ChEMBLCHEMBL279597
DrugBankDB00160
ZINCZINC000004658553
PDB chain3ijq Chain B Residue 384 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3ijq Homology models guide discovery of diverse enzyme specificities among dipeptide epimerases in the enolase superfamily.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		K198 K200 C326 D348 D350
Binding residue
(residue number reindexed from 1)		K153 K155 C281 D303 D305
Annotation score2
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) F16 T129 L152 K153 K155 D179 N181 E206 D231 E232 K253 G280 C281 M282 D300 A302 D303 L304
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:3ijq, PDBe:3ijq, PDBj:3ijq
PDBsum3ijq
PubMed22392983
UniProtQ8A861|AEEP_BACTN L-Ala-D/L-Glu epimerase (Gene Name=BT_1313)

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