Structure of PDB 4qc6 Chain B Binding Site BS02

Receptor Information
>4qc6 Chain B (length=179) Species: 1292 (Staphylococcus warneri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNIVENEICIRTLIDDDFPLMLKWLTDERVLEFYGGRDKKYTLESLKKHY
TEPWEDEVFRVIIEYNNVPIGYGQIYKMYDELYTDYHYPKTDEIVYGMDQ
FIGEPNYWSKGIGTRYIKLIFEFLKKERNANAVILDPHKNNPRAIRAYQK
SGFRIIEDLPEHELHEGKKEDCYLMEYRY
Ligand information
Ligand ID30N
InChIInChI=1S/C21H36N7O18P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-50(40)41)8-43-49(38,39)46-48(36,37)42-7-11-15(45-47(33,34)35)14(30)20(44-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H,40,41)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyHHNOQZRCHLIIMA-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS(=O)O)O
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS(=O)O)O
ACDLabs 12.01O=S(O)CCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
CACTVS 3.385CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCC[S](O)=O
CACTVS 3.385CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCC[S](O)=O
FormulaC21 H36 N7 O18 P3 S
Name
ChEMBL
DrugBank
ZINCZINC000223872705
PDB chain4qc6 Chain B Residue 202 [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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PDB4qc6 Structure of the bifunctional aminoglycoside-resistance enzyme AAC(6')-Ie-APH(2'')-Ia revealed by crystallographic and small-angle X-ray scattering analysis.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		F33 Q100 F101 I102 W108 S109 G111 G113 T114 P137 N141 R143 A144 R146 A147 Y148 K150
Binding residue
(residue number reindexed from 1)		F33 Q100 F101 I102 W108 S109 G111 G113 T114 P137 N141 R143 A144 R146 A147 Y148 K150
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.-
2.7.1.190: aminoglycoside 2''-phosphotransferase.
Gene Ontology
Molecular Function
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups

View graph for
Molecular Function
External links
PDB RCSB:4qc6, PDBe:4qc6, PDBj:4qc6
PDBsum4qc6
PubMed25286858
UniProtQ7ATH7|AACA_STAWA Bifunctional AAC/APH (Gene Name=aacA-aphD)

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