Structure of PDB 7mql Chain D Binding Site BS02

Receptor Information
>7mql Chain D (length=261) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPHTHAHLVDAFQALGIRAGQALMLHASVKAVGAVMGGPNVILQALMDAL
TPDGTLMMYAGWQDIPDFIDSLPDALKAVYLEQHPPFDPATARAVRENSV
LAEFLRTWPCVHRSANPEASMVAVGRQAALLTANHALDYGYGVESPLAKL
VAIEGYVLMLGAPLDTITLLHHAEYLAKMRHKNVVRYPCPILRDGRKVWV
TVEDYDTGDPHDDYSFEQIARDYVAQGGGTRGKVGDADAYLFAAQDLTRF
AVQWLESRFGD
Ligand information
Ligand IDRIO
InChIInChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1
InChIKeyNSKGQURZWSPSBC-VVPCINPTSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(C2C(OC1OC(CN)C(O)C(O)C1N)C(N)CC(N)C2O)C3OC(C(O)C3O)CO
OpenEye OEToolkits 1.5.0C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)O)O)O)N
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N
CACTVS 3.341NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O)[CH]2O[CH]3O[CH](CO)[CH](O)[CH]3O)[CH](N)[CH](O)[CH]1O
CACTVS 3.341NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1O
FormulaC17 H34 N4 O10
NameRIBOSTAMYCIN;
5-AMINO-2-AMINOMETHYL-6-[4,6-DIAMINO-2-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YLOXY)-3-HYDROXY-CYCLOHEXYLOXY ]-TETRAHYDRO-PYRAN-3,4-DIOL;
(1R,2R,3S,4R,6S)-4,6-diamino-3-hydroxy-2-(beta-D-ribofuranosyloxy)cyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside
ChEMBLCHEMBL221572
DrugBankDB03615
ZINCZINC000053255716
PDB chain7mql Chain D Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7mql Structural elucidation of substrate-bound aminoglycoside acetyltransferase (3)-IIIa.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Y64 E123 D170 H176 T212
Binding residue
(residue number reindexed from 1)		Y59 E118 D165 H171 T207
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.81: aminoglycoside N(3)-acetyltransferase.
Gene Ontology
Molecular Function
GO:0008080 N-acetyltransferase activity
GO:0016746 acyltransferase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0046353 aminoglycoside 3-N-acetyltransferase activity
GO:0120225 coenzyme A binding
Biological Process
GO:0016999 antibiotic metabolic process
GO:0046356 acetyl-CoA catabolic process
GO:0046677 response to antibiotic
GO:0071236 cellular response to antibiotic
GO:1901742 2-deoxystreptamine metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7mql, PDBe:7mql, PDBj:7mql
PDBsum7mql
PubMed35921328
UniProtP29808|AACC3_PSEAI Aminoglycoside N(3)-acetyltransferase III (Gene Name=aacC3)

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