Structure of PDB 5iqd Chain A Binding Site BS01

Receptor Information

>5iqd Chain A (length=296) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DDNATNVKAMKYLIEHYFDNFKVDSIEIIGSGYDSVAYLVNNEYIFKTKF
SKGYAKEKAIYNFLNTNLETNVKIPNIEYSYISDELSILGYKEIKGTFLT
PEIYSTMSEEEQNLLKRDIASFLRQMHGLDYTDISECTIDNKQNVLEEYI
LLRETIYNDLTDIEKDYIESFMERLNATTVFEGKKCLCHNDFSCNHLLLD
GNNRLTGIIDFGDSGIIDEYCDFIYLLEDSEEEIGTNFGEDILRMYGNID
IEKAKEYQDIVEEYYPIETIVYGIKNIKQEFIENGRKEIYKRTYKD

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

PDB chain

5iqd Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5iqd Antibiotic Binding Drives Catalytic Activation of Aminoglycoside Kinase APH(2)-Ia.
Resolution	2.2 Å
Binding residue (original residue number in PDB)	I224 K226 Y237 Y274 I277 F281 H379 I392 D393
Binding residue (residue number reindexed from 1)	I45 K47 Y54 Y91 I94 F98 H196 I209 D210
Annotation score	3

Enzymatic activity

Enzyme Commision number

2.3.1.-
2.7.1.190: aminoglycoside 2''-phosphotransferase.

External links

PDB	RCSB:5iqd, PDBe:5iqd, PDBj:5iqd
PDBsum	5iqd
PubMed	27161980
UniProt	P0A0C1\|AACA_STAAU Bifunctional AAC/APH (Gene Name=aacA-aphD)

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