Structure of PDB 6mn1 Chain B Binding Site BS03

Receptor Information
>6mn1 Chain B (length=259) Species: 77133 (uncultured bacterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRVSTRSSLAEDLRAIGLADGDAVLVHAALRKVGKIVGGPDDILDAMRDV
IGPAGTVLGYADWQLEDEIRDDPAMREHIPAFDPLRSRSIRDNGFWPELI
RTTPGALRSASPGASMAAIGGEAEWFTADHALDYGYGPRSPLGKLVEAKG
KVLMLGAPLDTMTLLAHAEHLADFPNKRILRYEAPILVDGEKVWRWFEEF
DTSDPPDGLADDYFAGIVEEFLATGRGKRGKIGEASSVLVPADEIVAFAV
DWLERWGRT
Ligand information
Ligand IDLLL
InChIInChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1
InChIKeyVEGXETMJINRLTH-BOZYPMBZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](N)C[CH](N)[CH](O[CH]3O[CH](CN)CC[CH]3N)[CH]2O
ACDLabs 10.04O(C2C(O)C(OC1OC(CN)CCC1N)C(N)CC2N)C3OCC(O)(C(NC)C3O)C
OpenEye OEToolkits 1.5.0CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CCC(O3)CN)N)N)N)O
OpenEye OEToolkits 1.5.0C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC[C@H](O3)CN)N)N)N)O
CACTVS 3.341CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H]2O
FormulaC19 H39 N5 O7
Name(2R,3R,4R,5R)-2-((1S,2S,3R,4S,6R)-4,6-DIAMINO-3-((2R,3R,6S)-3-AMINO-6-(AMINOMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOXY)-2-HYDR OXYCYCLOHEXYLOXY)-5-METHYL-4-(METHYLAMINO)-TETRAHYDRO-2H-PYRAN-3,5-DIOL;
GENTAMICIN C1A
ChEMBLCHEMBL194126
DrugBankDB04729
ZINCZINC000008216590
PDB chain6mn1 Chain B Residue 302 [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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PDB6mn1 Crystal structure of meta-AAC0038, an environmental aminoglycoside resistance enzyme, mutant H168A in abortive complex with gentamicin-CoA
Resolution2.25 Å
Binding residue
(original residue number in PDB)		Y62 D64 D69 G115 Y138 D162 T204 S205
Binding residue
(residue number reindexed from 1)		Y60 D62 D67 G113 Y136 D160 T202 S203
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:0046353 aminoglycoside 3-N-acetyltransferase activity
Biological Process
GO:0046677 response to antibiotic

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6mn1, PDBe:6mn1, PDBj:6mn1
PDBsum6mn1
PubMed
UniProtA0A059X981

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