Structure of PDB 5kpg Chain B Binding Site BS01

Receptor Information
>5kpg Chain B (length=338) Species: 150095 (Thalictrum flavum subsp. glaucum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAVANLIKRIEHGEVSDEEIRGMMKIQVQKRLKWGYKPTHEQQLAQLVTF
AQSLKGMEMAEEIPLPFLHIMCGKTLKFSPGYFKDESTTLDESEVYMMDL
YCERAQIKDGQSILDLGCGHGSLTLHVAQKYRGCKVTGITNSVSQKEFIM
DQCKKLDLSNVEIILEDVTKFETEITYDRIFAVALIEHMKNYELFLKKVS
TWIAQDGLLFVEHHCHKVFAYQYEPLDEDDWYTEYIFPSGTLVMSSSSIL
LYFQEDVSVVNHWTLSGKHPSLGFKQWLKRLDDNIDEVKEIFESFYGSKE
KAMKFITYWRVFCIAHSQMYSTNNGEEWMLSQVLFKKK
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 chain5kpg Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5kpg Structural and Functional Studies of Pavine N-Methyltransferase from Thalictrum flavum Reveal Novel Insights into Substrate Recognition and Catalytic Mechanism.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		F96 S97 G135 N159 D185 V186 V201 A202 L203 H206
Binding residue
(residue number reindexed from 1)		F78 S79 G117 N141 D167 V168 V183 A184 L185 H188
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.300: pavine N-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
Biological Process
GO:0032259 methylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5kpg, PDBe:5kpg, PDBj:5kpg
PDBsum5kpg
PubMed27573242
UniProtC3SBW0|PNMT_THLFG Pavine N-methyltransferase (Gene Name=PavNMT)

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