Structure of PDB 1np0 Chain E Binding Site BS01

Receptor Information

>1np0 Chain E (length=190) Species: 9606 (Homo sapiens)

TQVQQLLVSITLQSECDAFPNISSDESYTLLVKEPVAVLKANRVWGALRG
LETFSQLVYQDSYGTFTINESTIIDSPRFSHRGILIDTSRHYLPVKIILK
TLDAMAFNKFNVLHWHIVDDQSFPYQSITFPELSNKGSYSLSHVYTPNDV
RMVIEYARLRGIRVLPEFDTPGHTLSWGKGQKDLLTPCYS

Ligand information

• Ligand ID: NGT
• InChI: InChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5-,6-,7-,8-/m1/s1
• InChIKey: DRHXTSWSUAJOJZ-FMDGEEDCSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC1=NC2C(C(C(OC2S1)CO)O)O
  ACDLabs 10.04: N1=C(SC2OC(C(O)C(O)C12)CO)C
  OpenEye OEToolkits 1.5.0: CC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O
  CACTVS 3.341: CC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
  CACTVS 3.341: CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
• Formula: C8 H13 N O4 S
• Name: 3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL
• ChEMBL: CHEMBL257158
• DrugBank: DB03747
• ZINC: ZINC000016051892
• PDB chain: 1np0 Chain B Residue 558

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1np0 Crystal structure of Human beta-hexosaminidase B: Understanding the molecular basis of Sandhoff and Tay-Sachs disease
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): R211 H294
• Binding residue (residue number reindexed from 1): R90 H173
• Annotation score: 1
• Binding affinity: BindingDB: Ki=190nM

Enzymatic activity

• 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

External links

• PDB: RCSB:1np0, PDBe:1np0, PDBj:1np0
• PDBsum: 1np0
• PubMed: 12662933
• UniProt: P07686|HEXB_HUMAN Beta-hexosaminidase subunit beta (Gene Name=HEXB)