Structure of PDB 2dkd Chain B Binding Site BS01

Receptor Information
>2dkd Chain B (length=535) Species: 5476 (Candida albicans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSIEQTLSQYLPSHPKPQVTFTYGTAGFRMKADKLDYVTFTVGIIASLRS
KYLQGKTVGVMITASHNPPEDNGVKVVDPLGSMLESSWEKYATDLANASP
SPNSLVEVIKNLVSDLKIDLSIPANVVIARDSRESSPALSMATIDGFQSV
PNTKYQDFGLFTTPELHYVTRTLNDPDFGKPTEDGYYSKLAKSFQEIYTI
CESNNEKIDITIDAANGVGAPKIQELLEKYLHKEISFTVVNGDYKQPNLL
NFDCGADYVKTNQKLPKNVKPVNNKLYASFDGDADRLICYYQNNDNKFKL
LDGDKLSTLFALFLQQLFKQIDPTKISLNIGVVQTAYANGSSTKYVEDVL
KIPVRCTPTGVKHLHHEAENFDIGVYFEANGHGTVIFNPEAEKKIFDYKP
NNDNEAKAIKVLQNFSQLINQTVGDAISDLLAVLIVVHYLKLSPSDWDNE
YTDLPNKLVKVIVPDRSIFKTTNAERTLVEPKGMQDEIDKLVAQYPNGRS
FVRASGTEDAVRVYAEADTQNNVEELSKAVSELVK
Ligand information
Ligand IDNG1
InChIInChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6+,7-,8-/m1/s1
InChIKeyFZLJPEPAYPUMMR-JAJWTYFOSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(OC1OC(C(O)C(O)C1NC(=O)C)CO)(O)O
CACTVS 3.341CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O)O
FormulaC8 H16 N O9 P
Name2-acetamido-2-deoxy-1-O-phosphono-alpha-D-galactopyranose;
N-ACETYL-ALPHA-D-GALACTOSAMINE 1-PHOSPHATE;
N-acetyl-1-O-phosphono-alpha-D-galactosamine;
2-acetamido-2-deoxy-1-O-phosphono-alpha-D-galactose;
2-acetamido-2-deoxy-1-O-phosphono-D-galactose;
2-acetamido-2-deoxy-1-O-phosphono-galactose
ChEMBL
DrugBank
ZINCZINC000006186566
PDB chain2dkd Chain B Residue 902 [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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PDB2dkd Crystal Structures of N-Acetylglucosamine-phosphate Mutase, a Member of the {alpha}-D-Phosphohexomutase Superfamily, and Its Substrate and Product Complexes.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y346 E387 N389 R512 S514 G515 T516 R521
Binding residue
(residue number reindexed from 1)		Y337 E378 N380 R503 S505 G506 T507 R512
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) S66 H67 K76
Catalytic site (residue number reindexed from 1) S65 H66 K75
Enzyme Commision number 5.4.2.3: phosphoacetylglucosamine mutase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004610 phosphoacetylglucosamine mutase activity
GO:0016853 isomerase activity
GO:0016868 intramolecular phosphotransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006031 chitin biosynthetic process
GO:0006048 UDP-N-acetylglucosamine biosynthetic process
GO:0071555 cell wall organization

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2dkd, PDBe:2dkd, PDBj:2dkd
PDBsum2dkd
PubMed16651269
UniProtQ9P4V2|AGM1_CANAX Phosphoacetylglucosamine mutase (Gene Name=AGM1)

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