Structure of PDB 4d4b Chain A Binding Site BS01

Receptor Information

>4d4b Chain A (length=333) Species: 1397 (Niallia circulans)

SDGDTAMKAFNDTFWDPNAKMFWKDSKREKHQDFWVEAELWELVMDAYQH
TSDPALKAELKTQIDDVYDGTVAKYGQDWTNNPFNDDIMWWAMGSARAYQ
ITGNPRYLEAARDHFDFVYDTQWDEEFANGGIWWLNSDHNTKNACINFPA
AQAALYLYDITKDEHYLNAATKIFRWGKTMLTDGNGKVFDRIEIEHGAVP
DATHYNQGTYIGSAVGLYKATGNAVYLDDAVKAAKFTKNHLVDSNGVLNY
EGPNGDLKGGKTILMRNLAHLQKTLDETGQYPEFSAEFDEWLAFNIEMAW
SHQNSDHIVDGNWAGQGTYESWSSAAAVQALNG

Ligand information

• Ligand ID: MSX
• InChI: InChI=1S/C7H14O4S2/c1-13-7-6(10)5(9)4(8)3(2-12)11-7/h3-10,12H,2H2,1H3/t3-,4-,5+,6+,7-/m1/s1
• InChIKey: VSIIBZKFQKUEEH-ULQPCXBYSA-N
• SMILES:
  ACDLabs 12.01: OC1C(O)C(O)C(OC1SC)CS
  OpenEye OEToolkits 1.7.6: CS[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CS)O)O)O
  CACTVS 3.385: CS[C@H]1O[C@H](CS)[C@@H](O)[C@H](O)[C@@H]1O
  OpenEye OEToolkits 1.7.6: CSC1C(C(C(C(O1)CS)O)O)O
  CACTVS 3.385: CS[CH]1O[CH](CS)[CH](O)[CH](O)[CH]1O
• Formula: C7 H14 O4 S2
• Name: methyl 1,6-dithio-alpha-D-mannopyranoside;
  1,6-DIDEOXY-DITHIO-METHYL-ALPHA-D-MANNOSE;
  methyl 1,6-dithio-alpha-D-mannoside;
  methyl 1,6-dithio-D-mannoside;
  methyl 1,6-dithio-mannoside
• ZINC: ZINC000230505756
• PDB chain: 4d4b Chain C Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4d4b Evidence for a Boat Conformation at the Transition State of Gh76 Alpha-1,6-Mannanases- Key Enzymes in Bacterial and Fungal Mannoprotein Metabolism
• Resolution: 1.3 Å
• Binding residue (original residue number in PDB): W172 N181 C183 D228 Y243
• Binding residue (residue number reindexed from 1): W134 N143 C145 D190 Y205
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.2.1.101: mannan endo-1,6-alpha-mannosidase.

Gene Ontology

Biological Process

• GO:0005975 carbohydrate metabolic process

External links

• PDB: RCSB:4d4b, PDBe:4d4b, PDBj:4d4b
• PDBsum: 4d4b
• PubMed: 25772148
• UniProt: Q9Z4P9