Structure of PDB 9fd3 Chain A Binding Site BS01

Receptor Information
>9fd3 Chain A (length=213) Species: 58350 (Kitasatospora cystarginea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TYDALRRQLIPSFDLLYGSAVSVVAMSVPATARILDLGAGTGLLGAALRE
RLPDAELLLQDRSQAMLEQARQRFADDDQVAIRVADHLDELPAGPFDAVV
SALSIHHLEHQDKQDLFTRIRKILRPGGIFVNVEQVLAPTSELEKMYDRQ
HEAHVLASDTPAEEWAAGRERMKHNIPIDVETQIQWLRDAGFTTADCLAK
DWRFATYAGWNGS
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 chain9fd3 Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB9fd3 Deciphering the SAM- and metal-dependent mechanism of O-methyltransferases in cystargolide and belactosin biosynthesis: A structure-activity relationship study.
Resolution1.4 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 score4
External links