Structure of PDB 4cd7 Chain B Binding Site BS04

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 IDBMA
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1
InChIKeyWQZGKKKJIJFFOK-RWOPYEJCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.341OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O
ACDLabs 10.04OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namebeta-D-mannopyranose;
beta-D-mannose;
D-mannose;
mannose
ChEMBL
DrugBank
ZINCZINC000003830679
PDB chain4cd7 Chain B Residue 501 [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)		F20 N97 Y247 W281 E282
Binding residue
(residue number reindexed from 1)		F16 N93 Y243 W277 E278
Annotation score4
Enzymatic activity
Enzyme Commision number 3.2.1.78: mannan endo-1,4-beta-mannosidase.
External links