Structure of PDB 1fp1 Chain D Binding Site BS01

Receptor Information
>1fp1 Chain D (length=340) Species: 3879 (Medicago sativa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTEDSACLSAMVLTTNLVYPAVLNAAIDLNLFEIIAKATPPGAFMSPSEI
ASKLPASTQHSDLPNRLDRMLRLLASYSVLTSTTRTIEDGGAERVYGLSM
VGKYLVPDESRGYLASFTTFLCYPALLQVWMNFKEAVVDEDFMGKDKKMN
QIFNKSMVDVCATEMKRMLEIYTGFEGISTLVDVGGGSGRNLELIISKYP
LIKGINFDLPQVIENAPPLSGIEHVGGDMFASVPQGDAMILKAVCHNWSD
EKCIEFLSNCHKALSPNGKVIIVEFILPEEPNTSEESKLVSTLDNLMFIT
VGGRERTEKQYEKLSKLSGFSKFQVACRAFNSLGVMEFYK
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 chain1fp1 Chain D Residue 1699 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1fp1 Structures of two natural product methyltransferases reveal the basis for substrate specificity in plant O-methyltransferases.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		G217 N223 D240 L241 D260 M261 K274
Binding residue
(residue number reindexed from 1)		G185 N191 D208 L209 D228 M229 K242
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) N279 E306 E337
Catalytic site (residue number reindexed from 1) N247 E274 E305
Enzyme Commision number 2.1.1.154: isoliquiritigenin 2'-O-methyltransferase.
2.1.1.65: licodione 2'-O-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0030751 licodione 2'-O-methyltransferase activity
GO:0033802 isoliquiritigenin 2'-O-methyltransferase activity
GO:0046983 protein dimerization activity
Biological Process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1fp1, PDBe:1fp1, PDBj:1fp1
PDBsum1fp1
PubMed11224575
UniProtP93324|CHOMT_MEDSA Isoliquiritigenin 2'-O-methyltransferase

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