Structure of PDB 8xe5 Chain B Binding Site BS02

Receptor Information

>8xe5 Chain B (length=239) Species: 1540222 (Narcissus aff. pseudonarcissus MK-2014) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GPGSIDDYSLVHKNILHSEDLLKYILETSAYPREHEQLKGLREVTEKHEW
SSALVPADEGLFLSMLLKLMNAKRTIEIGVYTGYSLLTTALALPEDGKIT
AIDVNKSYYEIGLPFIQKAGVEHKINFIESEALPVLDQMLEEMKEEDLYD
YAFVDADKSNYANYHERLVKLVRIGGAILYDNTLWYGSVAYPEYPGLHPE
EEVARLSFRNLNTFLAADPRVEISQVSIGDGVTICRRLY

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

PDB chain

8xe5 Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8xe5 Structure-Based Catalytic Mechanism of Amaryllidaceae O-Methyltransferases
Resolution	2.07 Å
Binding residue (original residue number in PDB)	P-1 A53 L54 V55 G79 V80 Y81 S85 D103 V104 E131 A132 D155 A156 Y164
Binding residue (residue number reindexed from 1)	P2 A53 L54 V55 G79 V80 Y81 S85 D103 V104 E131 A132 D155 A156 Y164
Annotation score	5

External links

PDB	RCSB:8xe5, PDBe:8xe5, PDBj:8xe5
PDBsum	8xe5
PubMed
UniProt	A0A077EWA5\|NOMT_NARAP Norbelladine 4'-O-methyltransferase (Gene Name=N4OMT)

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