Structure of PDB 5t64 Chain B Binding Site BS02

Receptor Information

>5t64 Chain B (length=397) Species: 46161 (Actinomadura kijaniata)

ARCRVCGDTVDEFLDLGRQPLSDRFLTPADTDGEFFYRLAVGRCHACGMV
QLTEEVPRHLMHSSGSSVMREHFAKVAQRLLATELTGADPFVVEIGCNDG
IMLRAVHEAGVRHLGFEPSAGVAEVARSRGVRVRTEFFEKATATAVRESE
GPADVIYAANTMCHIPYLESVFQGADALLGPDGVVVFEDPYLGDIVAKTS
FDQIYDEHFYLFSAGSVAAMAERFGFELVDVERLPVHGGEVRYTLARRGA
RTPTEAVGRLLAEEREQGLDDLATLRTFAANVHTVRDELVALLTRLRAEG
HRVVGYGATAKSATVTNFCGIGPDLVSFVCDTTPGKQHRLTPGKHLPVRP
AEAFADPYPDYALLFAWNHADEIMAKEQEFRQAGGRWILYVPEVRVL

Ligand information

• Ligand ID: SAH
• InChI: InChI=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
• InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-N
• SMILES:
  CACTVS 3.341: N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
  CACTVS 3.341: N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
  ACDLabs 10.04: O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
• Formula: C14 H20 N6 O5 S
• Name: S-ADENOSYL-L-HOMOCYSTEINE
• ChEMBL: CHEMBL418052
• DrugBank: DB01752
• ZINC: ZINC000004228232
• PDB chain: 5t64 Chain B Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5t64 Structural studies on KijD1, a sugar C-3'-methyltransferase.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): S80 F90 I112 G113 N115 E134 P135 F154 F155 A176 N177 T178 H181
• Binding residue (residue number reindexed from 1): S63 F73 I95 G96 N98 E117 P118 F137 F138 A159 N160 T161 H164
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0016740 transferase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:5t64, PDBe:5t64, PDBj:5t64
• PDBsum: 5t64
• PubMed: 27595766
• UniProt: B3TMQ9