Structure of PDB 4cr8 Chain H Binding Site BS01

Receptor Information
>4cr8 Chain H (length=261) Species: 240 (Flavobacterium sp. 141-8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRLAGKAAIVTGAAGGIGRATVEAYLREGASVVAMDLAPRLAATRYEEPG
AIPIACDLADRAAIDAAMADAVARLGGLDILVAGGALKGGTGNFLDLSDA
DWDRYVDVNMTGTFLTCRAGARAMVAAGAGKDGRSARIITIGSVNSFMAE
PEAAAYVAAKGGVAMLTRAMAVDLARHGILVNMIAPGPVDVTGNNTGYSE
PRLAEQVLDEVALGRPGLPEEVATAAVFLAEDGSSFITGSTITIDGGLSA
MIFGGMREGRR
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain4cr8 Chain H 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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PDB4cr8 Crystal Structures and Functional Studies Clarify Substrate Selectivity and Catalytic Residues for the Unique Orphan Enzyme N-Acetyl-D-Mannosamine Dehydrogenase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G25 G26 I27 D46 L47 R50 D67 L68 A96
Binding residue
(residue number reindexed from 1)		G15 G16 I17 D36 L37 R40 D57 L58 A86
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G26 S153 Y166 K170
Catalytic site (residue number reindexed from 1) G16 S143 Y156 K160
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:4cr8, PDBe:4cr8, PDBj:4cr8
PDBsum4cr8
PubMed24969681
UniProtP22441|DHMA_FLAS1 N-acylmannosamine 1-dehydrogenase

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