Structure of PDB 6ix7 Chain A Binding Site BS01

Receptor Information
>6ix7 Chain A (length=389) Species: 332952 (Aspergillus flavus NRRL3357) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNAETVAAIKTLIQQLAQSTDQFGRAEINDALRELQYSLETPFDTVMRMS
LDTAQVAVARIGSDLGLFKHLSQCASPQSAEELADHLGCGRELMSRLLRY
MASVRMVQQTDDIKYISSNITQTLAVPGLEAGMRHAFENLWPVLMALPDF
LAERKYPDIVDAKDTAFQKAFNTDQDCFHWLATQPTRIANFKVLLTDERT
PNFLSTFPLEKELGSWSAEPEKALFVDIGGGMGHACIRLREKYPNQPGRV
ILQDLPPVLQAAQATLPLSGIESMPHNFHTPQPVQGAKFYFLRLILRDFP
DHQALEILQNIVPAMDAESRIVIDDGVPPEKGARWAETGTDICIMSALGS
KERTQRQWEELAAKAGLQLQALYQYTWPVVNAAMVFSLQ
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 chain6ix7 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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PDB6ix7 Structural basis for stereoselective dehydration and hydrogen-bonding catalysis by the SAM-dependent pericyclase LepI.
Resolution1.835 Å
Binding residue
(original residue number in PDB)		L193 G227 G229 D252 L253 N275 F276 R291
Binding residue
(residue number reindexed from 1)		L195 G229 G231 D254 L255 N277 F278 R293
Annotation score4
Enzymatic activity
Enzyme Commision number 2.1.1.-
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
Biological Process
GO:0009058 biosynthetic process
GO:0032259 methylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6ix7, PDBe:6ix7, PDBj:6ix7
PDBsum6ix7
PubMed31332284
UniProtB8NJH3|LEPI_ASPFN O-methyltransferase lepI (Gene Name=lepI)

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