Structure of PDB 6cav Chain C Binding Site BS01

Receptor Information
>6cav Chain C (length=285) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKAMKYLIEHYFDNFKVDSIEIIGSGYDSVAYLVNNEYIFKTKFYAKEKA
IYNFLNTNLETNVKIPNIEYSYISDELSILGYKEIKGTFLTPEIYSTMSE
EEQNLLKRDIASFLRQMHGLDYTDISECTIDNKQNVLEEYILLRETIYND
LTDIEKDYIESFMERLNATTVFEGKKCLCHNDFSCNHLLLDGNNRLTGII
DFGDSGIIDEYCDFIYLLEDSEEEIGTNFGEDILRMYGNIDIEKAKEYQD
IVEEYYPIETIVYGIKNIKQEFIENGRKEIYKRTY
Ligand information
Ligand IDGNP
InChIInChI=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
InChIKeyUQABYHGXWYXDTK-UUOKFMHZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc2c(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 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=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 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
FormulaC10 H17 N6 O13 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
ChEMBLCHEMBL1233085
DrugBankDB02082
ZINCZINC000037868676
PDB chain6cav Chain C Residue 500 [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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PDB6cav Plasticity of Aminoglycoside Binding to Antibiotic Kinase APH(2′′)-Ia.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I224 K226 Y237 Y274 E276 I277 F281 H379 I392 D393
Binding residue
(residue number reindexed from 1)		I39 K41 Y45 Y82 E84 I85 F89 H187 I200 D201
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.-
2.7.1.190: aminoglycoside 2''-phosphotransferase.
External links
PDB RCSB:6cav, PDBe:6cav, PDBj:6cav
PDBsum6cav
PubMed29661878
UniProtP0A0C1|AACA_STAAU Bifunctional AAC/APH (Gene Name=aacA-aphD)

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