Structure of PDB 6cgg Chain D Binding Site BS02
Receptor Information
>6cgg Chain D (length=289) Species:
1280
(Staphylococcus aureus) [
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DNATNVKAMKYLIEHYFDNFKVDSIEIIGSGSVAYLVNNEYIFKTKFKGY
AKEKAIYNFLNTNLETNVKIPNIEYSYISDELSILGYKEIKGTFLTPEIY
STMSEEEQNLLKRDIASFLRQMHGLDYTDISECTIDNKQNVLEEYILLRE
TIYNDLTDIEKDYIESFMERLNATTVFEGKKCLCHNDFSCNHLLLDGNNR
LTGIIDFGDSGIIDEYCDFIYLLEDSEEEIGTNFGEDILRMYGNIDIEKA
KEYQDIVEEYYPIETIVYGIKNIKQEFIENGRKEIYKRT
Ligand information
Ligand ID
GNP
InChI
InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1
InChIKey
UQABYHGXWYXDTK-UUOKFMHZSA-N
SMILES
Software
SMILES
ACDLabs 10.04
O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.5.0
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.5.0
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N
CACTVS 3.341
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.341
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
Formula
C10 H17 N6 O13 P3
Name
PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
ChEMBL
CHEMBL1233085
DrugBank
DB02082
ZINC
ZINC000037868676
PDB chain
6cgg Chain D Residue 500 [
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Receptor-Ligand Complex Structure
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PDB
6cgg
Plasticity of Aminoglycoside Binding to Antibiotic Kinase APH(2′′)-Ia.
Resolution
2.4 Å
Binding residue
(original residue number in PDB)
G211 S214 I224 K226 Y274 I277 F281 I392 D393
Binding residue
(residue number reindexed from 1)
G31 S32 I42 K44 Y87 I90 F94 I205 D206
Annotation score
3
Enzymatic activity
Enzyme Commision number
2.3.1.-
2.7.1.190
: aminoglycoside 2''-phosphotransferase.
External links
PDB
RCSB:6cgg
,
PDBe:6cgg
,
PDBj:6cgg
PDBsum
6cgg
PubMed
29661878
UniProt
P0A0C1
|AACA_STAAU Bifunctional AAC/APH (Gene Name=aacA-aphD)
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