Structure of PDB 4cd7 Chain B Binding Site BS03

Receptor Information
>4cd7 Chain B (length=314) Species: 405212 (Alicyclobacillus acidocaldarius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESAFDLGFIRGMTFGFVGQHGTWGTDEARASMRALAEQPFNWVTLAFAGL
MEHPGDPAIAYGPPVTVSDDEIASMAELAHALGLKVCLKPTVNCRDGTWR
GEIRFEKEHGPDLESWEAWFGSYSDMMAHYAHVAKRTGCEMFCVGCEMTT
AEPHEAMWRETIARVRTEYDGLVTYNCNHGREEHVRFWDAVDLISSSAYY
PIDRWRDRVPVLREVAEAHEKPLFFMEVGCPSRSGSGACPWDYRHPGAVC
LDEQARFYEAMFAAMPDEPWFKGYMLWEWPWKLYPREAASEDGSYCIYGK
PAEDVVARAFSAIA
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 chain4cd7 Chain B Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cd7 Combined Inhibitor Free-Energy Landscape and Structural Analysis Reports on the Mannosidase Conformational Coordinate.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		R104 E151 Y203 E231 W245 Y247 W281 Y299
Binding residue
(residue number reindexed from 1)		R100 E147 Y199 E227 W241 Y243 W277 Y295
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.78: mannan endo-1,4-beta-mannosidase.
External links