Structure of PDB 3e8s Chain A Binding Site BS01

Receptor Information

>3e8s Chain A (length=220) Species: 160488 (Pseudomonas putida KT2440)

NPEDALLDSWHQNAQAWIDAVRHGAIESRRQVTDQAILLAILGRQPERVL
DLGCGEGWLLRALADRGIEAVGVDGDRTLVDAARAAGAGEVHLASYAQLA
EAKVPVGKDYDLICANFALLHQDIIELLSAMRTLLVPGGALVIQTLHPWS
VADGDYQDGWREESFAGFAGDWQPMPWYFRTLASWLNALDMAGLRLVSLQ
EPQHPQSAVPQSLLMVAERH

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: 3e8s Chain A Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3e8s Crystal structure of Putative SAM Dependent Methyltransferase in Complex with SAH (NP_744700.1) from PSEUDOMONAS PUTIDA KT2440 at 2.10 A resolution
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): L13 W16 W23 R35 G59 C60 G61 W64 D80 G81 L85 S101 Y102 N122 F123
• Binding residue (residue number reindexed from 1): L7 W10 W17 R29 G53 C54 G55 W58 D74 G75 L79 S95 Y96 N116 F117
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0008168 methyltransferase activity

External links

• PDB: RCSB:3e8s, PDBe:3e8s, PDBj:3e8s
• PDBsum: 3e8s
• UniProt: Q88JU2