Structure of PDB 4oqe Chain A Binding Site BS02

Receptor Information
>4oqe Chain A (length=239) Species: 1906 (Streptomyces fradiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QADYSGEIAELYDLVHQGKGKDYHREAADLAALVRRHSPAASLLDVACGT
GMHLRHLADSFGTVEGLELSADMLAIARRRNPDAVLHHGDMRDFSLGRRF
SAVTCMFSSIGHLAGQAELDAALERFAAHVLPDGVVVVEPWWFPENFTPG
YVAAGTVEAGGTTVTRVSHSSREGEATRIEVHYLVAGPDRGITHHEESHR
ITLFTREQYERAFTAAGLSVEFMPGGPSGRGLFTGLPGA
Ligand information
Ligand IDMMF
InChIInChI=1S/C17H29N3O14P2/c1-7-5-20(17(25)19-15(7)24)11-4-9(21)10(32-11)6-30-35(26,27)34-36(28,29)33-16-14(23)12(18-3)13(22)8(2)31-16/h5,8-14,16,18,21-23H,4,6H2,1-3H3,(H,26,27)(H,28,29)(H,19,24,25)/t8-,9+,10-,11-,12+,13+,14-,16-/m1/s1
InChIKeyCDWXXXLIBVLVLM-KYQZRJCOSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(O)C(NC)C3O)C)O)O)C
OpenEye OEToolkits 1.7.6CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)NC)O
CACTVS 3.385CN[CH]1[CH](O)[CH](C)O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O)[CH]1O
OpenEye OEToolkits 1.7.6C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)NC)O
CACTVS 3.385CN[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@@H]1O
FormulaC17 H29 N3 O14 P2
NamedTDP-3-N-methylamino-3,6-dideoxygalactose
ChEMBL
DrugBank
ZINCZINC000098209183
PDB chain4oqe Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4oqe Production of a novel N-monomethylated dideoxysugar.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y14 K29 F118 W152 W153 N157 F158 T159 Y162 R177 S179 S181 R241
Binding residue
(residue number reindexed from 1)		Y4 K19 F107 W141 W142 N146 F147 T148 Y151 R166 S168 S170 R230
Annotation score3
Enzymatic activity
Enzyme Commision number 2.1.1.235: dTDP-3-amino-3,6-dideoxy-alpha-D-glucopyranose N,N-dimethyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0042803 protein homodimerization activity
Biological Process
GO:0009058 biosynthetic process
GO:0017000 antibiotic biosynthetic process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4oqe, PDBe:4oqe, PDBj:4oqe
PDBsum4oqe
PubMed24512254
UniProtP95748|TYLM1_STRFR dTDP-3-amino-3,6-dideoxy-alpha-D-glucopyranose N,N-dimethyltransferase (Gene Name=tylM1)

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