Structure of PDB 2dkc Chain B Binding Site BS01

Receptor Information
>2dkc 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]
MSIEQTLSQYLPSHPKPQGVTFTYGTAGFRMKADKLDYVTFTVGIIASLR
SKYLQGKTVGVMITASHNPPEDNGVKVVDPLGSMLESSWEKYATDLANAS
PSPKNSLVEVIKNLVSDLKIDLSIPANVVIARDSRESSPALSMATIDGFQ
SVPNTKYQDFGLFTTPELHYVTRTLNDPDFGKPTEDGYYSKLAKSFQEIY
TICENEKIDITIDAANGVGAPKIQELLEKYLHKEISFTVVNGDYKQPNLL
NFDCGADYVKTNQKLPKNVKPVNNKLYASFDGDADRLICYYQNNDNKFKL
LDGDKLSTLFALFLQQLFKQIDPTKISLNIGVVQTAYANGSSTKYVEDVL
KIPVRCTPTGVKHLHHEAENFDIGVYFEANGHGTVIFNPEAEKKIFDYKP
NNDNEAKAIKVLQNFSQLINQTVGDAISDLLAVLIVVHYLKLSPSDWDNE
YTDLPNKLVKVIVPDRSIFKTTNAERTLVEPKGMQDEIDKLVAQYPNGRS
FVRASGTEDAVRVYAEADTQNNVEELSKAVSELVK
Ligand information
Ligand ID16G
InChIInChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8+/m1/s1
InChIKeyBRGMHAYQAZFZDJ-PVFLNQBWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1O)COP(=O)(O)O)O)O
ACDLabs 10.04O=P(O)(O)OCC1OC(O)C(NC(=O)C)C(O)C1O
CACTVS 3.341CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)COP(=O)(O)O)O)O
FormulaC8 H16 N O9 P
Name2-acetamido-2-deoxy-6-O-phosphono-alpha-D-glucopyranose;
N-ACETYL-D-GLUCOSAMINE-6-PHOSPHATE;
N-acetyl-6-O-phosphono-alpha-D-glucosamine;
2-acetamido-2-deoxy-6-O-phosphono-alpha-D-glucose;
2-acetamido-2-deoxy-6-O-phosphono-D-glucose;
2-acetamido-2-deoxy-6-O-phosphono-glucose
ChEMBL
DrugBank
ZINCZINC000004097100
PDB chain2dkc Chain B Residue 702 [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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PDB2dkc Crystal Structures of N-Acetylglucosamine-phosphate Mutase, a Member of the {alpha}-D-Phosphohexomutase Superfamily, and Its Substrate and Product Complexes.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		T26 T368 G369 V370 E387 H391 R512 S514 T516 R521
Binding residue
(residue number reindexed from 1)		T26 T359 G360 V361 E378 H382 R503 S505 T507 R512
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) S66 H67 K76
Catalytic site (residue number reindexed from 1) S66 H67 K76
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:2dkc, PDBe:2dkc, PDBj:2dkc
PDBsum2dkc
PubMed16651269
UniProtQ9P4V2|AGM1_CANAX Phosphoacetylglucosamine mutase (Gene Name=AGM1)

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