Structure of PDB 7q1x Chain A Binding Site BS01

Receptor Information
>7q1x Chain A (length=266) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTDLNIPHTHAHLVDAFQALGIRAGQALMLHASVKAVGAVMGGPNVILQA
LMDALTPDGTLMMYAGWQDIPDFIDSLPDALKAVYLEQHPPFDPATARAV
RENSVLAEFLRTWPCVHRSANPEASMVAVGRQAALLTANHALDYGYGVES
PLAKLVAIEGYVLMLGAPLDTITLLHHAEYLAKMRHKNVVRYPCPILRDG
RKVWVTVEDYDTGDPHDDYSFEQIARDYVAQGGGTRGKVGDADAYLFAAQ
DLTRFAVQWLESRFGD
Ligand information
Ligand IDNMY
InChIInChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1
InChIKeyPGBHMTALBVVCIT-VCIWKGPPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)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]4O[CH](CN)[CH](O)[CH](O)[CH]4N)[CH]3O)[CH](N)[CH](O)[CH]1O
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[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N
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]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1O
ACDLabs 10.04O(C2C(OC1OC(CN)C(O)C(O)C1N)C(N)CC(N)C2O)C4OC(C(OC3OC(CN)C(O)C(O)C3N)C4O)CO
FormulaC23 H46 N6 O13
NameNEOMYCIN;
MYCIFRADIN;
NEOMAS;
PIMAVECORT;
VONAMYCIN
ChEMBLCHEMBL184618
DrugBankDB00452
ZINCZINC000071928291
PDB chain7q1x Chain A Residue 305 [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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PDB7q1x The 3-N-alkylation of the neomycin B outmaneuvers the aminoglycoside resistant enzyme acetyltransferase(3)IIIa via an unexpected mechanism
Resolution1.45 Å
Binding residue
(original residue number in PDB)		E143 Y166 D190 H196 T232 D234
Binding residue
(residue number reindexed from 1)		E123 Y146 D170 H176 T212 D214
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:7q1x, PDBe:7q1x, PDBj:7q1x
PDBsum7q1x
PubMed
UniProtP29808|AACC3_PSEAI Aminoglycoside N(3)-acetyltransferase III (Gene Name=aacC3)

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