Structure of PDB 4pne Chain B Binding Site BS01

Receptor Information
>4pne Chain B (length=272) Species: 60894 (Saccharopolyspora spinosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGIPAPTSQQVGQMYDLVTPLLNSVAGGPCAIHHGYWENDGRASWQQAAD
RLTDLVAERTVLDGGVRLLDVGCGTGQPALRVARDNAIQITGITVSQVQV
AIAADCARERGLSHRVDFSCVDAMSLPYPDNAFDAAWAMQSLLEMSEPDR
AIREILRVLKPGGILGVTEVVKREAGMPVSGDRWPTGLRICLAEQLLESL
RAAGFEILDWEDVSSRTRYFMPQFAEELAAHQHGIADRYGPAVAGWAAAV
CDYEKYAHDMGYAILTARKPVG
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 chain4pne Chain B Residue 301 [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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PDB4pne The structure of SpnF, a standalone enzyme that catalyzes [4 + 2] cycloaddition.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		Y23 I40 H41 G80 G82 P86 T102 V103 Q107 D130 A131 M147 E152
Binding residue
(residue number reindexed from 1)		Y15 I32 H33 G72 G74 P78 T94 V95 Q99 D122 A123 M139 E144
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
Biological Process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4pne, PDBe:4pne, PDBj:4pne
PDBsum4pne
PubMed25730549
UniProtQ9ALM7

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