Structure of PDB 7csi Chain A Binding Site BS01

Receptor Information
>7csi Chain A (length=190) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IHTARLIHTSDLDQETRDGARRMVIEAFRDFTDDFTDDDWDHALGGMHAL
ISHHGALIAHGAVVQRRLMYRGPDGRGHALRCGYVEAVAVREDRRGDGLG
TAVLDALEQVIRGAYQIGALSASDIARPMYIARGWLSWEGPTSVLTPTEG
IVRTPEDDRSLFVLPVDLPDGLELDTAREITCDWRSGDPW
Ligand information
Ligand IDSIS
InChIInChI=1S/C19H37N5O7/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/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1
InChIKeyURWAJWIAIPFPJE-YFMIWBNJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[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(O3)CN)N)N)N)O
OpenEye OEToolkits 1.7.6CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN)N)N)N)O
CACTVS 3.370CN[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]3OC(=CC[C@H]3N)CN)[C@@H]2O
ACDLabs 12.01O(C2C(O)C(OC1OC(=CCC1N)CN)C(N)CC2N)C3OCC(O)(C(NC)C3O)C
CACTVS 3.370CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](N)C[CH](N)[CH](O[CH]3OC(=CC[CH]3N)CN)[CH]2O
FormulaC19 H37 N5 O7
Name(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside;
Sisomicin
ChEMBLCHEMBL221886
DrugBankDB12604
ZINCZINC000056870809
PDB chain7csi Chain A 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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PDB7csi Structural and biochemical analyses of an aminoglycoside 2'-N-acetyltransferase from Mycolicibacterium smegmatis.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		D54 F55 D59 S141 S143 D144 E176 D177 W210
Binding residue
(residue number reindexed from 1)		D34 F35 D39 S121 S123 D124 E156 D157 W190
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.-
Gene Ontology
Molecular Function
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
Biological Process
GO:0046677 response to antibiotic

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7csi, PDBe:7csi, PDBj:7csi
PDBsum7csi
PubMed33299080
UniProtP94968|AAC2_MYCS2 Aminoglycoside 2'-N-acetyltransferase (Gene Name=aac)

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