Structure of PDB 5l9l Chain A Binding Site BS01

Receptor Information
>5l9l Chain A (length=323) Species: 1183423 (Agrobacterium tumefaciens str. B6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDVVIASSGGGWQEAQDKALWAPAAKALNITYTQDTFQNWAEARAQVESG
SVTWDIIQIGIADEPQAKAAGVLEKLDPDIVNKADFPPGSVTDSFVANSN
YSTLIAWNKKTYGDNGPKSMADFFDVKKFPGKRALWNQPIGMIEAAALAL
GTPRDKVYEFLSTEEGRKAAIAKLTELAPSVSVWWESGAQAAQLIKDGEV
DMIITWGGRVQGAINDGANFAYTFNDAQLGTDGYAIVKGAPHRDAAMRFL
KEMSKAEYQKDLPNSFATAPANMKAYDLAKYTPEKMATMASAPENVAVQY
SVDPNFWAKHAKWASEAYDNVRL
Ligand information
Ligand IDGOP
InChIInChI=1S/C11H22N2O8/c12-8(17)2-1-5(11(20)21)13-3-6(15)9(18)10(19)7(16)4-14/h5-7,9-10,13-16,18-19H,1-4H2,(H2,12,17)(H,20,21)/t5-,6-,7+,9+,10+/m0/s1
InChIKeyVPRLICVDSGMIKO-ZSAGQLGGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)CC[CH](NC[CH](O)[CH](O)[CH](O)[CH](O)CO)C(O)=O
OpenEye OEToolkits 2.0.5C(CC(=O)N)[C@@H](C(=O)O)NC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
CACTVS 3.385NC(=O)CC[C@H](NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O
OpenEye OEToolkits 2.0.5C(CC(=O)N)C(C(=O)O)NCC(C(C(C(CO)O)O)O)O
FormulaC11 H22 N2 O8
NameGlucopine
ChEMBL
DrugBank
ZINCZINC000071758446
PDB chain5l9l Chain A Residue 401 [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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PDB5l9l Structural Basis for High Specificity of Amadori Compound and Mannopine Opine Binding in Bacterial Pathogens.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S37 W41 Q67 Q87 Y130 W235 R238 D261 T297
Binding residue
(residue number reindexed from 1)		S8 W12 Q38 Q58 Y101 W206 R209 D232 T268
Annotation score1
Binding affinityMOAD: Kd=79.4nM
PDBbind-CN: -logKd/Ki=7.10,Kd=79.4nM
External links