Structure of PDB 4c91 Chain A Binding Site BS01

Receptor Information
>4c91 Chain A (length=811) Species: 28116 (Bacteroides ovatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EQFVIFTPAGNHFPLVANGVPCPIYIDSSEDKGVMIAAGNLQQDILQVCG
KKPELLTSTSSKRCIIAGTYGTPFIKKLMSAGKIDKKELDGKNEKYILQV
IANPCEGIDEAVVIIGSDRRGTIYGIYELSEQMGVSPWYWWADVPVMKQA
NVYIKPGQYSDGEPAVTYRGIFLNDEAPCLTRWVKHTYGTNYGDHRFYAR
VCELILRLKGNFLWPAMWSWAFYADDPQNSKTASEMGVIIGTSHHEPMAR
NHQEWSRKRKEYGAWDYTTNQKVIDQFFREGIERMQGTEDIVTIGMNVKL
LENVVKNQRKIIEEVTKRPAKETPQVWALYKEVLDYYDKGMRVPDDVIML
LCDDNWGNVCRLPNAKERKHPGGWGMYYHVDYVGAPRNSKWLNVTPIQNM
WEQLQLTYDYGVEKLWILNVGDLKPMEYPITLFMDMAWNPKQFNVSNLLD
HPRRFCAQQFGEDQADEAMRILNLYSKYNGRVTGEMLDRNTYNLETGEWK
QVSDEYLKLEAEALRQYISLKPEYKDAYKQLILFPVQAMANLYEMYYAQA
MNHKLYKENNPQANEWADKVEQAFARDKALSDDYNNIMSGGKWKNMMIQK
HIGYTSWNDNFPADTLPKIYRIENPEKAVGGYVFTGQDGYIAIEAEHYYS
AKAAPDTEWTVIPYMGRTLSGMALMPYTQPTDGASISYKIKLPKGIDKVT
VHVIVKSTLAFHDRKGHEYSIGFEGGKDQTINFNHNLNELPENVYSIYYP
TVARRIVEKKAKLNVPNTSDGMQTITFKPLDPGIVLEKLVVDYGGYKKSY
LFMNESKSKRE
Ligand information
Ligand IDREL
InChIInChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1
InChIKeyIAJILQKETJEXLJ-QTBDOELSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(=O)C(C(C(C(C(=O)O)O)O)O)O
CACTVS 3.385O[CH](C=O)[CH](O)[CH](O)[CH](O)C(O)=O
OpenEye OEToolkits 1.7.6C(=O)[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O
CACTVS 3.385O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O
ACDLabs 12.01O=C(O)C(O)C(O)C(O)C(O)C=O
FormulaC6 H10 O7
NameD-glucuronic acid;
D-Glucuronate;
alpha-D-glucofuranuronic acid
ChEMBLCHEMBL1235649
DrugBank
ZINCZINC000100004705
PDB chain4c91 Chain A Residue 1856 [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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PDB4c91 Evidence that Gh115 Alpha-Glucuronidase Activity is Dependent on Conformational Flexibility
Resolution2.14 Å
Binding residue
(original residue number in PDB)		N205 D206 W249 Y420 H422 Y425 V426
Binding residue
(residue number reindexed from 1)		N174 D175 W218 Y377 H379 Y382 V383
Annotation score4
External links