Structure of PDB 3hav Chain A Binding Site BS02

Receptor Information
>3hav Chain A (length=296) Species: 1352 (Enterococcus faecium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVNLDAEIYEHLNKQIKINELRYLSSGDDSDTFLCNEQYVVKVPKRDSVR
ISQKREFELYRFLENCKLSYQIPAVVYQSDRFNIMKYIKGERITYEQYHK
LSEKEKDALAYDEATFLKELHSIEIDCSVSLFSDALVNKKDKFLQDKKLL
ISILEKEQLLTDEMLEHIETIYENILNNAVLFKYTPCLVHNDFSANNMIF
RNNRLFGVIDFGDFNVGDPDNDFLCLLDCSTDDFGKEFGRKVLKYYQHKA
PEVAERKAELNDVYWSIDQIIYGYDREMLIKGVSELLQTQAEMFIF
Ligand information
Ligand IDSRY
InChIInChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1
InChIKeyUCSJYZPVAKXKNQ-HZYVHMACSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH](O[CH](C)[C]2(O)C=O)O[CH]3[CH](O)[CH](O)[CH](NC(N)=N)[CH](O)[CH]3NC(N)=N
OpenEye OEToolkits 1.7.5[H]/N=C(/N)\N[C@@H]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O[C@H]2[C@@H]([C@]([C@@H](O2)C)(C=O)O)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)N/C(=N\[H])/N)O
CACTVS 3.385CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@@H](O[C@@H](C)[C@]2(O)C=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]3NC(N)=N
OpenEye OEToolkits 1.7.5CC1C(C(C(O1)OC2C(C(C(C(C2O)O)NC(=N)N)O)NC(=N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O
ACDLabs 10.04O=CC3(O)C(OC1OC(C(O)C(O)C1NC)CO)C(OC2C(NC(=[N@H])N)C(O)C(NC(=[N@H])N)C(O)C2O)OC3C
FormulaC21 H39 N7 O12
NameSTREPTOMYCIN;
STREPTOMYCIN A
ChEMBLCHEMBL372795
DrugBankDB01082
ZINCZINC000008214681
PDB chain3hav Chain A Residue 403 [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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PDB3hav The crystal structures of substrate and nucleotide complexes of Enterococcus faecium aminoglycoside-2''-phosphotransferase-IIa [APH(2'')-IIa] provide insights into substrate selectivity in the APH(2'') subfamily.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		D192 S194 D213 C225 D232 W265 Y272
Binding residue
(residue number reindexed from 1)		D192 S194 D213 C225 D232 W265 Y272
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.77,Ki=170uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016740 transferase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3hav, PDBe:3hav, PDBj:3hav
PDBsum3hav
PubMed19429619
UniProtQ9EVD7

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