Structure of PDB 4d4d Chain B Binding Site BS01

Receptor Information
>4d4d Chain B (length=343) Species: 1397 (Niallia circulans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHSSSDGDTAMKAFNDTFWDPNAKMFWKDSKREKHQDFWVEAELWEL
VMDAYQHTSDPALKAELKTQIDDVYDGTVAKYGQDWTNNPFNDDIMWWAM
GSARAYQITGNPRYLEAARDHFDFVYDTQWDEEFANGGIWWLNSDHNTKN
ACINFPAAQAALYLYDITKDEHYLNAATKIFRWGKTMLTDGNGKVFDRIE
IEHGAVPDATHYNQGTYIGSAVGLYKATGNAVYLDDAVKAAKFTKNHLVD
SNGVLNYEGPNGDLKGGKTILMRNLAHLQKTLDETGQYPEFSAEFDEWLA
FNIEMAWSHQNSDHIVDGNWAGQLLSGTYESWSSAAAVQALNG
Ligand information
Ligand IDIFM
InChIInChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5-,6-/m1/s1
InChIKeyQPYJXFZUIJOGNX-HSUXUTPPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[CH]1CNC[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H]([C@@H](CN1)O)O)CO
ACDLabs 10.04OC1C(CO)CNCC1O
CACTVS 3.341OC[C@H]1CNC[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C1C(C(C(CN1)O)O)CO
FormulaC6 H13 N O3
Name5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE;
Afegostat;
isofagomine;
(3R,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-3,4-DIOL
ChEMBLCHEMBL206468
DrugBankDB04545
ZINCZINC000003813668
PDB chain4d4d Chain B Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4d4d Evidence for a Boat Conformation at the Transition State of Gh76 Alpha-1,6-Mannanases- Key Enzymes in Bacterial and Fungal Mannoprotein Metabolism
Resolution1.4 Å
Binding residue
(original residue number in PDB)		W73 D124 D125 Y243 D294
Binding residue
(residue number reindexed from 1)		W42 D93 D94 Y212 D263
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.101: mannan endo-1,6-alpha-mannosidase.
Gene Ontology
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Biological Process
External links
PDB RCSB:4d4d, PDBe:4d4d, PDBj:4d4d
PDBsum4d4d
PubMed25772148
UniProtQ9Z4P9

[Back to BioLiP]