Structure of PDB 6mb4 Chain B Binding Site BS01

Receptor Information
>6mb4 Chain B (length=265) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFATRTSLAADLAALGLAWGDAIMVHAAVSRVGRLLDGPDTIIAALRDTV
GPGGTVLAYADWEARYEDLVDDAGRVPPEWREHVPPFDPQRSRAIRDNGV
LPEFLRTTPGTLRSGNPGASLVALGAKAEWFTADHPLDYGYGEGSPLAKL
VEAGGKVLMLGAPLDTLTLLHHAEHLADIPGKRIKRIEVPFATPTGTQWR
MIEEFDTGDPIVAGLAEDYFAGIVTEFLASGQGRQGLIGAAPSVLVDAAA
ITAFGVTWLEKRFGT
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 chain6mb4 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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PDB6mb4 Encoding of Promiscuity in an Aminoglycoside Acetyltransferase.
Resolution2.302 Å
Binding residue
(original residue number in PDB)		Y65 D67 E73 K191 T213
Binding residue
(residue number reindexed from 1)		Y59 D61 E67 K185 T207
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
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Biological Process
External links
PDB RCSB:6mb4, PDBe:6mb4, PDBj:6mb4
PDBsum6mb4
PubMed30347146
UniProtQ51405

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