Structure of PDB 9fd3 Chain A Binding Site BS01
Receptor Information
>9fd3 Chain A (length=213) Species:
58350
(Kitasatospora cystarginea) [
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TYDALRRQLIPSFDLLYGSAVSVVAMSVPATARILDLGAGTGLLGAALRE
RLPDAELLLQDRSQAMLEQARQRFADDDQVAIRVADHLDELPAGPFDAVV
SALSIHHLEHQDKQDLFTRIRKILRPGGIFVNVEQVLAPTSELEKMYDRQ
HEAHVLASDTPAEEWAAGRERMKHNIPIDVETQIQWLRDAGFTTADCLAK
DWRFATYAGWNGS
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
Software
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
9fd3 Chain A Residue 901 [
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Receptor-Ligand Complex Structure
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PDB
9fd3
Deciphering the SAM- and metal-dependent mechanism of O-methyltransferases in cystargolide and belactosin biosynthesis: A structure-activity relationship study.
Resolution
1.4 Å
Binding residue
(original residue number in PDB)
Y33 G54 A55 G56 D77 R78 M82 D102 H103 A118 L119 S120 H123
Binding residue
(residue number reindexed from 1)
Y17 G38 A39 G40 D61 R62 M66 D86 H87 A102 L103 S104 H107
Annotation score
4
External links
PDB
RCSB:9fd3
,
PDBe:9fd3
,
PDBj:9fd3
PDBsum
9fd3
PubMed
39121999
UniProt
A0A1W6R556
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