Structure of PDB 5t67 Chain B Binding Site BS03

Receptor Information
>5t67 Chain B (length=402) Species: 46161 (Actinomadura kijaniata) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PARCRVCGDTVDEFLDLGRQPLSDRFLTPDGEFFYRLAVGRCHACGMVQL
TEEVPRHLMFHEEYPYHSSGSSVMREHFAKVAQRLLATELTGADPFVVEI
GCNDGIMLRAVHEAGVRHLGFEPSAGVAEVARSRGVRVRTEFFEKATATA
VRESEGPADVIYAANTMCHIPYLESVFQGADALLGPDGVVVFEDPYLGDI
VAKTSFDQIYDEHFYLFSAGSVAAMAERFGFELVDVERLPVHGGEVRYTL
ARRGARTPTEAVGRLLAEEREQGLDDLATLRTFAANVHTVRDELVALLTR
LRAEGHRVVGYGATAKSATVTNFCGIGPDLVSFVCDTTPGKQHRLTPGKH
LPVRPAEAFADPYPDYALLFAWNHADEIMAKEQEFRQAGGRWILYVPEVR
VL
Ligand information
Ligand IDJHZ
InChIInChI=1S/C17H27N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-13,21H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/t9-,10+,11-,12-,13-,17+/m1/s1
InChIKeyLXNLHPYBLNFMEH-XXXNSVIPSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[CH]1O[CH](C[C](C)(N)C1=O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O
CACTVS 3.370C[C@H]1O[C@@H](C[C@](C)(N)C1=O)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
OpenEye OEToolkits 1.7.6CC1C(=O)C(CC(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)(C)N
OpenEye OEToolkits 1.7.6C[C@@H]1C(=O)[C@@](C[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)(C)N
ACDLabs 12.01O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(=O)C(N)(C3)C)C)O)O)C
FormulaC17 H27 N3 O13 P2
Name
ChEMBL
DrugBank
ZINCZINC000008437097
PDB chain5t67 Chain B Residue 503 [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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PDB5t67 Structural studies on KijD1, a sugar C-3'-methyltransferase.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Y78 Y222 E224 H254 T326 A327 K328 D348 T349 K353 N385 H386 E389 I390 K393
Binding residue
(residue number reindexed from 1)		Y66 Y210 E212 H242 T314 A315 K316 D336 T337 K341 N373 H374 E377 I378 K381
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:5t67, PDBe:5t67, PDBj:5t67
PDBsum5t67
PubMed27595766
UniProtB3TMQ9

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