Structure of PDB 5iqb Chain A Binding Site BS02

Receptor Information

>5iqb Chain A (length=292) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TNVKAMKYLIEHYFDNFKVDSIEIIGSGYDSVAYLVNNEYIFKTKFSKKG
YAKEKAIYNFLNTNLETNVKIPNIEYSYISDELSILGYKEIKGTFLTPEI
YSTMSEEEQNLLKRDIASFLRQMHGLDYTDISECTIDNKQNVLEEYILLR
ETIYNDLTDIEKDYIESFMERLNATTVFEGKKCLCHNDFSCNHLLLDGNN
RLTGIIDFGDSGIIDEYCDFIYLLEDSEEEIGTNFGEDILRMYGNIDIEK
AKEYQDIVEEYYPIETIVYGIKNIKQEFIENGRKEIYKRTYK

Ligand information

Ligand ID

KAN

InChI

InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1

InChIKey

SBUJHOSQTJFQJX-NOAMYHISSA-N

SMILES

Software	SMILES
CACTVS 3.341	NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O[CH]3O[CH](CO)[CH](O)[CH](N)[CH]3O)[CH]2O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341	NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04	O(C2C(O)C(OC1OC(CN)C(O)C(O)C1O)C(N)CC2N)C3OC(C(O)C(N)C3O)CO
OpenEye OEToolkits 1.5.0	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N
OpenEye OEToolkits 1.5.0	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O)N)O)N

Formula

C18 H36 N4 O11

Name

KANAMYCIN A

PDB chain

5iqb Chain A Residue 600 [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	5iqb Antibiotic Binding Drives Catalytic Activation of Aminoglycoside Kinase APH(2)-Ia.
Resolution	2.3 Å
Binding residue (original residue number in PDB)	D374 S376 D396 Y408 E411 E415 E416 E445 Y448 E451
Binding residue (residue number reindexed from 1)	D188 S190 D210 Y222 E225 E229 E230 E259 Y262 E265
Annotation score	1

Enzymatic activity

Enzyme Commision number

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

External links

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

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