Structure of PDB 4cd6 Chain A Binding Site BS01

Receptor Information
>4cd6 Chain A (length=315) Species: 405212 (Alicyclobacillus acidocaldarius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAFDLGFIRGMTFGFVGQHGTWGTDEARASMRALAEQPFNWVTLAFAGLM
EHPGDPAIAYGPPVTVSDDEIASMAELAHALGLKVCLKPTVNCRDGTWRG
EIRFEKEHGPDLESWEAWFGSYSDMMAHYAHVAKRTGCEMFCVGCEMTTA
EPHEAMWRETIARVRTEYDGLVTYNCNHGREEHVRFWDAVDLISSSAYYP
IDRWRDRVPVLREVAEAHEKPLFFMEVGCPSRSGSGACPWDYRHPGAVCL
DEQARFYEAMFAAMPDEPWFKGYMLWEWPWKLYPREAASEDGSYCIYGKP
AEDVVARAFSAIANR
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 chain4cd6 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4cd6 Combined Inhibitor Free-Energy Landscape and Structural Analysis Reports on the Mannosidase Conformational Coordinate.
Resolution1.64 Å
Binding residue
(original residue number in PDB)		R104 E151 Y203 E231 W245 Y247 W281 Y299
Binding residue
(residue number reindexed from 1)		R99 E146 Y198 E226 W240 Y242 W276 Y294
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.59,Ki=0.26mM
Enzymatic activity
Enzyme Commision number 3.2.1.78: mannan endo-1,4-beta-mannosidase.
External links