Structure of PDB 5icc Chain A Binding Site BS01

Receptor Information
>5icc Chain A (length=352) Species: 150095 (Thalictrum flavum subsp. glaucum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMVMINKENLSSQAKLWNFIYGFADSLVLKSAVQLDLANIIHNHGSPMT
LSELSLHLPSQPVNQDALYRVLRYLVHMKLFTKSSIDGELRYGLAPPAKF
LVKGWDKCMLGAILTITDKDFMAPWHYLKEGILNDGSTSTAFEKALGTNI
WDYMAEHPEKNQLFNEGMANDTRLIMSALVKECSSMFDGITTIVDVGGGT
GTAVRNIAKAFPHIKCTVYDLPHVIADSPGYTEINSIQGDMFKYIPNADA
IMMKCILHDWDDKECIEILKRCKDAVPRDGGKVIIIDIILDVKSEHPYTK
MRLTLDLDMMLNTGGKERTEEEWKKLIHDAGYKGYKITHISAVQSVIEAY
PY
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 chain5icc Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5icc Crystal structure of norcoclaurine-6-O-methyltransferase, a key rate-limiting step in the synthesis of benzylisoquinoline alkaloids.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		W149 M166 T170 G195 D218 L219 D238 M239 K252 C253 I254
Binding residue
(residue number reindexed from 1)		W151 M168 T172 G197 D220 L221 D240 M241 K254 C255 I256
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H256 D257 D285 E315
Catalytic site (residue number reindexed from 1) H258 D259 D287 E317
Enzyme Commision number 2.1.1.128: (RS)-norcoclaurine 6-O-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0030786 (RS)-norcoclaurine 6-O-methyltransferase activity
GO:0046983 protein dimerization activity
Biological Process
GO:0009820 alkaloid metabolic process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5icc, PDBe:5icc, PDBj:5icc
PDBsum5icc
PubMed27232113
UniProtQ5C9L7|6OMT_THLFG (RS)-norcoclaurine 6-O-methyltransferase

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