Structure of PDB 4ag9 Chain A Binding Site BS02

Receptor Information
>4ag9 Chain A (length=164) Species: 6239 (Caenorhabditis elegans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHIFDASVLAPHIPSNLPDNFKVRPLAKDDFSKGYVDLLSQLTSVGNLDQ
EAFEKRFEAMRTSVPNYHIVVIEDSNSQKVVASASLVVEMKFIHGAGSRG
RVEDVVVDTEMRRQKLGAVLLKTLVSLGKSLGVYKISLECVPELLPFYSQ
FGFQDDCNFMTQRF
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 chain4ag9 Chain A Residue 1168 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ag9 Structural and Biochemical Characterization of a Trapped Coenzyme a Adduct of Caenorhabditis Elegans Glucosamine-6-Phosphate N-Acetyltransferase 1.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		T44 E104 D105 V106 E140
Binding residue
(residue number reindexed from 1)		T43 E103 D104 V105 E139
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.4: glucosamine-phosphate N-acetyltransferase.
Gene Ontology
Molecular Function
GO:0004343 glucosamine 6-phosphate N-acetyltransferase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
Biological Process
GO:0006048 UDP-N-acetylglucosamine biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4ag9, PDBe:4ag9, PDBj:4ag9
PDBsum4ag9
PubMed22868768
UniProtQ17427|GNA1_CAEEL Glucosamine 6-phosphate N-acetyltransferase (Gene Name=gna-1)

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