Structure of PDB 5t67 Chain B Binding Site BS02

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 IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain5t67 Chain B Residue 502 [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)		F72 S80 F90 I112 G113 N115 F133 E134 P135 F154 F155 A176 N177 T178 I182 Y184
Binding residue
(residue number reindexed from 1)		F60 S68 F78 I100 G101 N103 F121 E122 P123 F142 F143 A164 N165 T166 I170 Y172
Annotation score4
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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