Structure of PDB 3s6t Chain A Binding Site BS01

Receptor Information

>3s6t Chain A (length=575) Species: 93504 (Ostrinia furnacalis)

VAAEDVVWRWSCDNGKCVKLKNDPRSSEPALSLEACKMFCNEYGLLWPRP
TGEADLGNFLSKINLNSIEVKILKKGATDDLMEAAAKRFKEQVSLAIPRG
STPKLTGKAVDVYLVNENPNEKAFSLEMDESYGLRVSPSGADRVNATITA
NSFFGMRHGLETLSQLFVFDDIRDHLLMVRDVNISDKPVYPYRGILLDTA
RNYYSIESIKRTIEAMAAVKLNTFHWHITDSQSFPFVTTKRPNLYKFGAL
SPQKVYTKAAIREVVRFGLERGVRVLPEFDAPAHVGEGWQDTDLTVCFKA
EPWKSYCGEPPCGQLNPTKDELYQYLEDIYSDMAEVFDTTDIFHMGGDEV
SEACWNSSDSIQNFMMQNRWDLDKESFLKLWNYFQQKAQDKAYKAFGKKL
PLILWTSTLTNYKHIDDYLNKDDYIIQVWTTGVDPQIKGLLEKGYRLIMS
NYDALYFDCGYGAWVGAGNNWCSPYIGWQKVYDNSPAVIALEHRDQVLGG
EAALWSEQSDTSTLDGRLWPRAAALAERLWAEPATSWQDAEYRMLHIRER
LVRMGIQAESLQPEWCYQNEGYCYS

Ligand information

• Ligand ID: OAN
• InChI: InChI=1S/C15H19N3O7/c1-8(20)16-11-13(22)12(21)10(7-19)24-14(11)18-25-15(23)17-9-5-3-2-4-6-9/h2-6,10-13,19,21-22H,7H2,1H3,(H,16,20)(H,17,23)/b18-14-/t10-,11-,12-,13-/m1/s1
• InChIKey: PBLNJFVQMUMOJY-JXZOILRNSA-N
• SMILES:
  CACTVS 3.370: CC(=O)N[C@@H]\1[C@@H](O)[C@H](O)[C@@H](CO)OC\1=N\OC(=O)Nc2ccccc2
  OpenEye OEToolkits 1.7.2: CC(=O)NC1C(C(C(OC1=NOC(=O)Nc2ccccc2)CO)O)O
  OpenEye OEToolkits 1.7.2: CC(=O)N[C@@H]\1[C@H]([C@@H]([C@H](O/C1=N\OC(=O)Nc2ccccc2)CO)O)O
  CACTVS 3.370: CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=NOC(=O)Nc2ccccc2
  ACDLabs 12.01: O=C(O\N=C1/OC(CO)C(O)C(O)C1NC(=O)C)Nc2ccccc2
• Formula: C15 H19 N3 O7
• Name: O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-PHENYLCARBAMATE;
  PUGNAc
• ChEMBL: CHEMBL404482
• ZINC: ZINC000038599450
• PDB chain: 3s6t Chain A Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3s6t Active-pocket size differentiating insectile from bacterial chitinolytic beta-N-acetyl-D-hexosaminidases.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): R220 D367 W424 W448 Y475 D477 W490 W524 E526
• Binding residue (residue number reindexed from 1): R201 D348 W405 W429 Y456 D458 W471 W505 E507
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.045uM
  PDBbind-CN: -logKd/Ki=7.35,Ki=45nM

Enzymatic activity

• Catalytic site (original residue number in PDB): D367 E368
• Catalytic site (residue number reindexed from 1): D348 E349
• 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:3s6t, PDBe:3s6t, PDBj:3s6t
• PDBsum: 3s6t
• PubMed: 21692744
• UniProt: Q06GJ0|HEXC_OSTFU Chitooligosaccharidolytic beta-N-acetylglucosaminidase