Structure of PDB 6vr3 Chain A Binding Site BS01

Receptor Information
>6vr3 Chain A (length=177) Species: 588 (Providencia stuartii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIEYRSLHTSQLTLSEKEALYDLLIEGFEGDFSHDDFAHTLGGMHVMAFD
QQKLVGHVAIIQRHMALDNTPISVGYVEAMVVEQSYRRQGIGRQLMLQTN
KIIASCYQLGLLSASDDGQKLYHSVGWQIWKGKLFELKQGSYIRSIEEEG
GVMGWKADGEVDFTASLYCDFRGGDQW
Ligand information
Ligand IDNTL
InChIInChI=1S/C23H43N5O8/c1-5-27-15-8-13(25)18(35-21-14(28-11(2)29)7-6-12(9-24)34-21)16(30)19(15)36-22-17(31)20(26-4)23(3,32)10-33-22/h6,13-22,26-27,30-32H,5,7-10,24-25H2,1-4H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20-,21+,22+,23-/m0/s1
InChIKeyGQIIPKQUZXGMPH-PWAQZHRDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@@H]([C@@](CO2)(C)O)NC)O)O)O[C@@H]3[C@@H](CC=C(O3)CN)NC(=O)C)N
ACDLabs 12.01CCNC1C(C(C(C(C1)N)OC2C(CC=C(CN)O2)NC(C)=O)O)OC3OCC(C)(C(C3O)NC)O
OpenEye OEToolkits 2.0.7CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)NC(=O)C)N
CACTVS 3.385CCN[CH]1C[CH](N)[CH](O[CH]2OC(=CC[CH]2NC(C)=O)CN)[CH](O)[CH]1O[CH]3OC[C](C)(O)[CH](NC)[CH]3O
CACTVS 3.385CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(=CC[C@H]2NC(C)=O)CN)[C@H](O)[C@H]1O[C@H]3OC[C@](C)(O)[C@@H](NC)[C@H]3O
FormulaC23 H43 N5 O8
NameN-[(2S,3R)-2-{[(1R,2S,3S,4R,6S)-6-amino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-lyxopyranosyl]oxy}-4-(ethylamino) -2-hydroxycyclohexyl]oxy}-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]acetamide;
acetylated-netilmicin
ChEMBL
DrugBank
ZINC
PDB chain6vr3 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6vr3 Structural and phylogenetic analyses of resistance to next-generation aminoglycosides conferred by AAC(2') enzymes.
Resolution2.0 Å
Binding residue
(original residue number in PDB)
F29 D32 D37 M81 S114 E148 E149 D176 W178
Binding residue
(residue number reindexed from 1)
F28 D31 D36 M80 S113 E147 E148 D175 W177
Annotation score2
Enzymatic activity
Enzyme Commision number 2.3.1.59: gentamicin 2'-N-acetyltransferase.
Gene Ontology
Molecular Function
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0047921 aminoglycoside 2'-N-acetyltransferase activity
Biological Process
GO:0046677 response to antibiotic

View graph for
Molecular Function

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Biological Process
External links
PDB RCSB:6vr3, PDBe:6vr3, PDBj:6vr3
PDBsum6vr3
PubMed34078922
UniProtQ52424|AAC2_PROST Aminoglycoside 2'-N-acetyltransferase (Gene Name=aac)

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