Structure of PDB 6mn5 Chain C Binding Site BS01

Receptor Information
>6mn5 Chain C (length=259) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QMMQYEWRKAELIGQLLNLGVTPGGVLLVHSSFRSVRPLEDGPLGLIEAL
RAALGPGGTLVMPSWSGLDDEPFDPATSPVTPDLGVVSDTFWRLPNVKRS
AHPFAFAAAGPQAEQIISDPLPLPPHSPASPVARVHELDGQVLLLGVGHD
ANTTLALAELMAKVPYGVPRHCTILQDGKLVRVDYLENDHCCERFALADR
WLKEKSLQKEGPVGHAFARLIRSRDIVATALGQLGRDPLIFLHPPEAGCE
ECDAARQSI
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 chain6mn5 Chain C 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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PDB6mn5 Structural and molecular rationale for the diversification of resistance mediated by the Antibiotic_NAT family.
Resolution2.58 Å
Binding residue
(original residue number in PDB)		D67 E185 D187 C190 E249
Binding residue
(residue number reindexed from 1)		D69 E187 D189 C192 E251
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
GO:0046872 metal ion binding
Biological Process
GO:0046677 response to antibiotic

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6mn5, PDBe:6mn5, PDBj:6mn5
PDBsum6mn5
PubMed35338238
UniProtQ306W4

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