Structure of PDB 5ice Chain A Binding Site BS02

Receptor Information
>5ice 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 ID2H4
InChIInChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/t12-/m0/s1
InChIKeyABXZOXDTHTTZJW-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(c(cc1CC2c3cc(c(cc3CCN2)O)O)O)O
CACTVS 3.385Oc1ccc(C[CH]2NCCc3cc(O)c(O)cc23)cc1O
CACTVS 3.385Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc23)cc1O
ACDLabs 12.01Oc1ccc(cc1O)CC3c2c(cc(O)c(O)c2)CCN3
OpenEye OEToolkits 1.9.2c1cc(c(cc1C[C@H]2c3cc(c(cc3CCN2)O)O)O)O
FormulaC16 H17 N O4
Name(1S)-1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
ChEMBLCHEMBL348881
DrugBank
ZINCZINC000000056583
PDB chain5ice Chain A Residue 402 [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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PDB5ice Crystal structure of norcoclaurine-6-O-methyltransferase, a key rate-limiting step in the synthesis of benzylisoquinoline alkaloids.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		A110 I114 F162 G165 M166 D169 C253 H256 D257 D306 M307 N310
Binding residue
(residue number reindexed from 1)		A112 I116 F164 G167 M168 D171 C255 H258 D259 D308 M309 N312
Annotation score3
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:5ice, PDBe:5ice, PDBj:5ice
PDBsum5ice
PubMed27232113
UniProtQ5C9L7|6OMT_THLFG (RS)-norcoclaurine 6-O-methyltransferase

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