Structure of PDB 3ank Chain A Binding Site BS02

Receptor Information
>3ank Chain A (length=377) Species: 216495 (Streptococcus agalactiae serogroup III) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKIKPVKVESIENPKRFLNSRLLTKIEVEEAIEKALKQLYINIDYFGEEY
PTPATFNNIYKVMDNTEWTNGFWTGCLWLAYEYNQDKKLKNIAHKNVLSF
LNRINNRIALDHHDLGFLYTPSCTAEYRINGDVKALEATIKAADKLMERY
LIINCLLNIQLLFFAYEQTGDEKYRQVAVNHFYASANNVVRDDSSAFHTF
YFDPETGEPLKGVTRQGYSDESSWARGQAWGIYGIPLSYRKMKDYQQIIL
FKGMTNYFLNRLPEDKVSYWDLIFTDGSGQPRDTSATATAVCGIHEMLKY
LPEVDPDKETYKYAMHTMLRSLIEQYSNNELIAGRPLLLHGVYSWHSGKG
VDEGNIWGDYYYLEALIRFYKDWELYW
Ligand information
Ligand IDGCD
InChIInChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/t2-,4+,6+/m0/s1
InChIKeyIAKKJSVSFCTLRY-YKKSOZKNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1=C(OC(C(C1O)O)O)C(=O)O
CACTVS 3.370O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O
CACTVS 3.370O[CH]1OC(=C[CH](O)[CH]1O)C(O)=O
OpenEye OEToolkits 1.7.6C1=C(O[C@H]([C@@H]([C@H]1O)O)O)C(=O)O
ACDLabs 12.01O=C(O)C=1OC(O)C(O)C(O)C=1
FormulaC6 H8 O6
Name4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid;
4,5-DEHYDRO-D-GLUCURONIC ACID;
4-deoxy-alpha-L-threo-hex-4-enuronic acid;
4-deoxy-L-threo-hex-4-enuronic acid;
4-deoxy-threo-hex-4-enuronic acid
ChEMBL
DrugBankDB02305
ZINC
PDB chain3ank Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ank Structural determinants in streptococcal unsaturated glucuronyl hydrolase for recognition of glycosaminoglycan sulfate groups
Resolution2.02 Å
Binding residue
(original residue number in PDB)		W69 D115 N175 W245 R247 W251
Binding residue
(residue number reindexed from 1)		W68 D114 N154 W224 R226 W230
Annotation score2
Enzymatic activity
Enzyme Commision number 3.2.1.180: unsaturated chondroitin disaccharide hydrolase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0052757 chondroitin hydrolase activity
GO:0102212 unsaturated chondroitin disaccharide hydrolase activity
Biological Process
GO:0000272 polysaccharide catabolic process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3ank, PDBe:3ank, PDBj:3ank
PDBsum3ank
PubMed21147778
UniProtQ8E372|UCDH_STRA3 Unsaturated chondroitin disaccharide hydrolase (Gene Name=gbs1889)

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