Structure of PDB 3iji Chain B Binding Site BS02

Receptor Information
>3iji Chain B (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 IDDGL
InChIInChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
InChIKeyWHUUTDBJXJRKMK-GSVOUGTGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(CC(=O)O)[C@H](C(=O)O)N
ACDLabs 12.01O=C(O)C(N)CCC(=O)O
OpenEye OEToolkits 1.7.0C(CC(=O)O)C(C(=O)O)N
CACTVS 3.370N[C@H](CCC(O)=O)C(O)=O
CACTVS 3.370N[CH](CCC(O)=O)C(O)=O
FormulaC5 H9 N O4
NameD-GLUTAMIC ACID
ChEMBLCHEMBL76232
DrugBankDB02517
ZINCZINC000000895124
PDB chain3iji Chain B Residue 385 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3iji Homology models guide discovery of diverse enzyme specificities among dipeptide epimerases in the enolase superfamily.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		F61 V63 R68 P92 Y94 K298 C326 M327
Binding residue
(residue number reindexed from 1)		F15 V17 R22 P46 Y48 K252 C280 M281
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) 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:3iji, PDBe:3iji, PDBj:3iji
PDBsum3iji
PubMed22392983
UniProtQ8A861|AEEP_BACTN L-Ala-D/L-Glu epimerase (Gene Name=BT_1313)

[Back to BioLiP]