Structure of PDB 3vet Chain A Binding Site BS04

Receptor Information
>3vet Chain A (length=567) Species: 1933 (Streptoalloteichus tenebrarius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMRVLGLNGWPRDFHDASAALLVDGRIAAFAEEERLTRKKHGYNTAPVQA
AAFCLAQAGLTVDDLDAVAFGWDLPAMYRERLGGWPHSDSEALDILLPRD
VFPRRTDPPLHFVQHHLAHAASAYYFSGEDRGAVLIVDGQGEEECVTLAH
AEGGKITVLDTVPGAWSLGFFYEHVSEYTGLGGDNPGKLMGLAAHGTTVD
ETLSAFAFDSDGYRLNLIDPQARDPEDWDEYSVTERAWFAHLERIYRLPP
NEFVRRYDPAKGRVVRDTRRDPYEYRDLAATAQAALERAVFGLADSVLAR
TGERTLFVAGGVGLNATMNGKLLTRSTVDKMFVPPVASDIGVSLGAAAAV
AVELGDRIAPMGDTAAWGPEFSPDQVRAALDRTGLAYREPANLEREVAAL
IASGKVVGWAQGRGEVGPRALGQRSLLGSAHSPTMRDHINLRVKDREWWR
PFAPSMLRSVSDQVLEVDADFPYMIMTTKVRAAYAERLPSVVHEDWSTRP
QTVTEASNPRYHRMLTELGDLVGDPVCLNTSFNDRGEPIVSSPADALLTF
SRLPIDALAVGPYLVTK
Ligand information
Ligand IDTOY
InChIInChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1
InChIKeyNLVFBUXFDBBNBW-PBSUHMDJSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC[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](N)C[CH]1O
ACDLabs 10.04O(C2C(O)C(OC1OC(CN)C(O)CC1N)C(N)CC2N)C3OC(C(O)C(N)C3O)CO
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)N
OpenEye OEToolkits 1.5.0C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(CC(C(O3)CN)O)N)N
CACTVS 3.341NC[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](N)C[C@@H]1O
FormulaC18 H37 N5 O9
NameTOBRAMYCIN;
4-AMINO-2-[4,6-DIAMINO-3-(3-AMINO-6-AMINOMETHYL-5-HYDROXY-TETRAHYDRO-PYRAN-2-YLOXY)-2-HYDROXY-CYCLOHEXYLOXY]-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL
ChEMBLCHEMBL1747
DrugBankDB00684
ZINCZINC000008214692
PDB chain3vet Chain A Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vet The O-Carbamoyltransferase TobZ Catalyzes an Ancient Enzymatic Reaction.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D12 F169 E172 D228 Y230
Binding residue
(residue number reindexed from 1)		D13 F170 E173 D229 Y231
Annotation score5
Enzymatic activity
Enzyme Commision number 6.1.2.2: nebramycin 5' synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005506 iron ion binding
GO:0005524 ATP binding
GO:0016743 carboxyl- or carbamoyltransferase activity
GO:0016787 hydrolase activity
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0009058 biosynthetic process
GO:0017000 antibiotic biosynthetic process
GO:1901121 tobramycin biosynthetic process
GO:1901133 kanamycin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3vet, PDBe:3vet, PDBj:3vet
PDBsum3vet
PubMed22383337
UniProtQ70IY1|TOBZ_STRSD nebramycin 5' synthase (Gene Name=tobZ)

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