Structure of PDB 9fcx Chain A Binding Site BS01
Receptor Information
>9fcx Chain A (length=214) Species:
58350
(Kitasatospora cystarginea) [
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STYDALRRQLIPSFDLLYGSAVSVVAMSVPATARILDLGAGTGLLGAALR
ERLPDAELLLQDRSQAMLEQARQRFADDDQVAIRVADHLDELPAGPFDAV
VSALSINHLEHQDKQDLFTRIRKILRPGGIFVNVEQVLAPTSELEKMYDR
QHEAHVLASDTPAEEWAAGRERMKHDIPIDVETQIQWLRDAGFTTADCLA
KDWRFATYAGWNGS
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
9fcx Chain A Residue 901 [
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Receptor-Ligand Complex Structure
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PDB
9fcx
Deciphering the SAM- and metal-dependent mechanism of O-methyltransferases in cystargolide and belactosin biosynthesis: A structure-activity relationship study.
Resolution
1.8 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)
Y18 G39 A40 G41 D62 R63 M67 D87 H88 A103 L104 S105 H108
Annotation score
4
External links
PDB
RCSB:9fcx
,
PDBe:9fcx
,
PDBj:9fcx
PDBsum
9fcx
PubMed
39121999
UniProt
A0A1W6R556
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