Structure of PDB 4cr6 Chain A Binding Site BS01

Receptor Information
>4cr6 Chain A (length=255) Species: 240 (Flavobacterium sp. 141-8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRLAGKAAIVTGAAGGIGRATVEAYLREGASVVAMDLAPRLAATRYEEPG
AIPIACDLRAAIDAAMADAVARLGGLDILVAGGALKGGTGNFLDLSDADW
DRYVDVNMTGTFLTCRAGARAMVAAGARSARIITIGSVNSFMAEPEAAAY
VAAKGGVAMLTRAMAVDLARHGILVNMIAPGPVDVTGNNTGYSEPRLAEQ
VLDEVALGRPGLPEEVATAAVFLAEDGSSFITGSTITIDGGLSAMIFGGM
REGRR
Ligand information
Ligand IDMAN
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-PQMKYFCFSA-N
SMILES
SoftwareSMILES
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
CACTVS 3.341OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]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
Namealpha-D-mannopyranose;
alpha-D-mannose;
D-mannose;
mannose
ChEMBLCHEMBL365590
DrugBank
ZINCZINC000003860903
PDB chain4cr6 Chain A Residue 1272 [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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PDB4cr6 Crystal Structures and Functional Studies Clarify Substrate Selectivity and Catalytic Residues for the Unique Orphan Enzyme N-Acetyl-D-Mannosamine Dehydrogenase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		M158 E220 L258 M261 I262
Binding residue
(residue number reindexed from 1)		M142 E204 L242 M245 I246
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G26 S153 Y166 K170
Catalytic site (residue number reindexed from 1) G16 S137 Y150 K154
Enzyme Commision number 1.1.1.233: N-acylmannosamine 1-dehydrogenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0050123 N-acylmannosamine 1-dehydrogenase activity

View graph for
Molecular Function
External links
PDB RCSB:4cr6, PDBe:4cr6, PDBj:4cr6
PDBsum4cr6
PubMed24969681
UniProtP22441|DHMA_FLAS1 N-acylmannosamine 1-dehydrogenase

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