Structure of PDB 8rr2 Chain A Binding Site BS02

Receptor Information
>8rr2 Chain A (length=255) Species: 818 (Bacteroides thetaiotaomicron) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NEVAVSYSKSLKAAEMDSLQLPVDADGYITIFDGKTFNGWRGYGKDRVPS
KWTIEDGCIKFNGSGGGEAQDGDGGDLIFAHKFKNFELEMEWKVSKGGNS
GIFYLAQEVTSKDKDGNDVLEPIYISAPEYQVLDNDNHPDAKLGKDNNRQ
SASLYDMIPAVPQNAKPFGEWNKAKIMVYKGTVVHGQNDENVLEYHLWTK
QWTDLLQASKFSQDKWPLAFELLNNCGGENHEGFIGMQDHGDDVWFRNIR
VKVLD
Ligand information
Ligand IDA1H2X
InChIInChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3+,5+,6+/m1/s1
InChIKeyAPIQNBNBIICCON-PUZYILPLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[C@H]1O[C@H](O)[C@H](O)C(=O)[C@@H]1O
CACTVS 3.385OC[CH]1O[CH](O)[CH](O)C(=O)[CH]1O
OpenEye OEToolkits 2.0.7C(C1C(C(=O)C(C(O1)O)O)O)O
OpenEye OEToolkits 2.0.7C([C@@H]1[C@H](C(=O)[C@H]([C@H](O1)O)O)O)O
FormulaC6 H10 O6
Name(2~{R},3~{R},5~{S},6~{S})-2-(hydroxymethyl)-3,5,6-tris(oxidanyl)oxan-4-one
ChEMBL
DrugBank
ZINC
PDB chain8rr2 Chain A Residue 404 [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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PDB8rr2 Enzyme Machinery for Bacterial Glucoside Metabolism through a Conserved Non-hydrolytic Pathway.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		E103 N134 Y159 E164 D175 Y190 K245 Q273 H275
Binding residue
(residue number reindexed from 1)		E68 N99 Y124 E129 D140 Y155 K210 Q238 H240
Annotation score1
External links