Structure of PDB 7mql Chain B Binding Site BS01

Receptor Information
>7mql Chain B (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 IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain7mql Chain B Residue 301 [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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PDB7mql Structural elucidation of substrate-bound aminoglycoside acetyltransferase (3)-IIIa.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H31 A32 S33 V34 K35 P44 E102 N103 S104 V105 F109 P168 T171
Binding residue
(residue number reindexed from 1)		H26 A27 S28 V29 K30 P39 E97 N98 S99 V100 F104 P163 T166
Annotation score3
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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