Structure of PDB 9fcx Chain A Binding Site BS01

Receptor Information
>9fcx Chain A (length=214) Species: 58350 (Kitasatospora cystarginea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STYDALRRQLIPSFDLLYGSAVSVVAMSVPATARILDLGAGTGLLGAALR
ERLPDAELLLQDRSQAMLEQARQRFADDDQVAIRVADHLDELPAGPFDAV
VSALSINHLEHQDKQDLFTRIRKILRPGGIFVNVEQVLAPTSELEKMYDR
QHEAHVLASDTPAEEWAAGRERMKHDIPIDVETQIQWLRDAGFTTADCLA
KDWRFATYAGWNGS
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 chain9fcx Chain A Residue 901 [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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PDB9fcx Deciphering the SAM- and metal-dependent mechanism of O-methyltransferases in cystargolide and belactosin biosynthesis: A structure-activity relationship study.
Resolution1.8 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 score4
External links