Structure of PDB 8xe4 Chain C Binding Site BS03

Receptor Information
>8xe4 Chain C (length=242) Species: 1540222 (Narcissus aff. pseudonarcissus MK-2014) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPGMGASIDDYSLVHKNILHSEDLLKYILETSAYPREHEQLKGLREVTEK
HEWSSALVPADEGLFLSMLLKLMNAKRTIEIGVYTGYSLLTTALALPEDG
KITAIDVNKSYYEIGLPFIQKAGVEHKINFIESEALPVLDQMLEEMKEED
LYDYAFVDADKSNYANYHERLVKLVRIGGAILYDNTLWYGSVAYPEYPGL
HPEEEVARLSFRNLNTFLAADPRVEISQVSIGDGVTICRRLY
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 chain8xe4 Chain C Residue 503 [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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PDB8xe4 Structure-Based Catalytic Mechanism of Amaryllidaceae O-Methyltransferases
Resolution1.96 Å
Binding residue
(original residue number in PDB)		P-1 V55 G79 V80 Y81 S85 D103 V104 E131 A132 D155 A156 D157
Binding residue
(residue number reindexed from 1)		P2 V58 G82 V83 Y84 S88 D106 V107 E134 A135 D158 A159 D160
Annotation score5
External links
PDB RCSB:8xe4, PDBe:8xe4, PDBj:8xe4
PDBsum8xe4
PubMed
UniProtA0A077EWA5|NOMT_NARAP Norbelladine 4'-O-methyltransferase (Gene Name=N4OMT)

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