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Structure of PDB 6p3n Chain A Binding Site BS01

Receptor Information
>6p3n Chain A (length=337) Species: 56853 (Glaucium flavum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESIGEIMGKLMQGEIGDEELSKRIKEIFGKRLQWGYKPTHQQQLAFNLDF
IKSLKEMDTYELPSAFLEAAFGKTIKQSGCYFKDETTTIDEAEEASHELY
CERAQIKDGQTVLDIGCGQGGLVLHIAQKYKNCHVTGLTNSKAQKNYILM
QAEKLQLSNVDVILADVTKHESDKTYDRILVIETIEHMKNIQLFMKKLST
WMTEDSLLFVDHICHKTFSHHFEAIDEDDWYSGFIFPKGCVTILSASALL
YFQDDVTILDHWVVNGMHMARSVDAWRKKLDKNMELAREILLPGLGSKEA
VNGVITHIRTFCMGGYEQFSYNNGEEWMVAQMLFKKK
Ligand information
Ligand IDSAM
InChIInChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1
InChIKeyMEFKEPWMEQBLKI-FCKMPRQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 10.04[O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H22 N6 O5 S
NameS-ADENOSYLMETHIONINE
ChEMBLCHEMBL1235831
DrugBank
ZINC
PDB chain6p3n Chain A Residue 401 [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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PDB6p3n Structure-function studies of tetrahydroprotoberberineN-methyltransferase reveal the molecular basis of stereoselective substrate recognition.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Q98 S99 G137 C138 G139 N161 D187 V188 I203 E204 T205 M209
Binding residue
(residue number reindexed from 1)		Q77 S78 G116 C117 G118 N140 D166 V167 I182 E183 T184 M188
Annotation score4
External links

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