Structure of PDB 1o7a Chain E Binding Site BS01

Receptor Information
>1o7a Chain E (length=483) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PALWPLPLSVKMTPNLLHLAPENFYISHSPNSTAGPSCTLLEEAFRRYHG
YIFGTQVQQLLVSITLQSECDAFPNISSDESYTLLVKEPVAVLKANRVWG
ALRGLETFSQLVYQDSYGTFTINESTIIDSPRFSHRGILIDTSRHYLPVK
IILKTLDAMAFNKFNVLHWHIVDDQSFPYQSITFPELSNKGSYSLSHVYT
PNDVRMVIEYARLRGIRVLPEFDTPGHTLSWGKGQKDLLTPCYSKLDSFG
PINPTLNTTYSFLTTFFKEISEVFPDQFIHLGGDEVEFKCWESNPKIQDF
MRQKGFGTDFKKLESFYIQKVLDIIATINKGSIVWQEVFDDKAKLAPGTI
VEVWKDSAYPEELSRVTASGFPVILSAPWYLDLISYGQDWRKYYKVEPLD
FGGTQKQKQLFIGGEACLWGEYVDATNLTPRLWPRASAVGERLWSSKDVR
DMDDAYDRLTRHRCRMVERGIAAQPLYAGYCNH
Ligand information
Ligand IDGDL
InChIInChI=1S/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-/m1/s1
InChIKeyNELQYZRSPDCGRQ-DBRKOABJSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1=O)CO)O)O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1=O)CO)O)O
ACDLabs 10.04O=C1OC(CO)C(O)C(O)C1NC(=O)C
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O
FormulaC8 H13 N O6
Name2-(acetylamido)-2-deoxy-D-glucono-1,5-lactone;
2-ACETAMIDO-2-DEOXY-D-GLUCONO-1,5-LACTONE
ChEMBL
DrugBankDB02813
ZINCZINC000005438581
PDB chain1o7a Chain E Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1o7a The X-Ray Crystal Structure of Human Beta-Hexosaminidase B Provides New Insights Into Sandhoff Disease
Resolution2.25 Å
Binding residue
(original residue number in PDB)		R211 D354 E355 W405 W424 Y450 D452 W489 E491
Binding residue
(residue number reindexed from 1)		R144 D284 E285 W335 W354 Y380 D382 W419 E421
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) D354 E355
Catalytic site (residue number reindexed from 1) D284 E285
Enzyme Commision number 3.2.1.52: beta-N-acetylhexosaminidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004563 beta-N-acetylhexosaminidase activity
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1o7a, PDBe:1o7a, PDBj:1o7a
PDBsum1o7a
PubMed12706724
UniProtP07686|HEXB_HUMAN Beta-hexosaminidase subunit beta (Gene Name=HEXB)

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