Structure of PDB 8xdv Chain B Binding Site BS02

Receptor Information
>8xdv Chain B (length=242) Species: 272140 (Lycoris longituba) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPGMGASQDDYALIHKNILHSEDLLKYILETSVYPREHEQLKGLREVTEK
HEWSSALVAADEGLFLSMLLKLMNAKRTIEIGVYTGYSLLTTALALPEDG
KITAIDVNKSYFEIGLPFIQKAGVEHKINFIESEALPVLDQMLQEMKEED
LYDFAFVDADKPNYANYHERLVKLVRVGGAIVYDNTLWYGTVAFPEYPGL
HPEEEECRVSFRNLNKLLAADPRVEISQVSIGDGLTICRRLY
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 chain8xdv Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8xdv Structure-Based Catalytic Mechanism of Amaryllidaceae O-Methyltransferases
Resolution2.32 Å
Binding residue
(original residue number in PDB)		A53 L54 V55 G79 V80 Y81 S85 D103 V104 A132 D155 A156 D157 Y164
Binding residue
(residue number reindexed from 1)		A56 L57 V58 G82 V83 Y84 S88 D106 V107 A135 D158 A159 D160 Y167
Annotation score5
External links