Structure of PDB 1i7m Chain D Binding Site BS01

Receptor Information
>1i7m Chain D (length=55) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HFFEGTEKLLEVWFSGSGDLRTIPRSEWDILLKDVQCSIISVTKTDKQEA
YVLSE
Ligand information
Ligand IDCG
InChIInChI=1S/C11H14N6/c12-10(13)8-3-1-2-7-6(8)4-5-9(7)16-17-11(14)15/h1-3H,4-5H2,(H3,12,13)(H4,14,15,17)/b16-9+
InChIKeyCYPGNVSXMAUSJY-CXUHLZMHSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[N@H]=C(c1cccc\2c1CCC/2=N/NC(=[N@H])N)N
CACTVS 3.341NC(=N)NN=C1CCc2c(cccc12)C(N)=N
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)C(=N)N)CCC2=NNC(=N)N
CACTVS 3.341NC(=N)N/N=C/1CCc2c(cccc/12)C(N)=N
FormulaC11 H14 N6
Name4-AMIDINOINDAN-1-ONE-2'-AMIDINOHYDRAZONE
ChEMBLCHEMBL65789
DrugBank
ZINCZINC000100023874
PDB chain1i7m Chain D Residue 1375 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1i7m The structural basis for substrate specificity and inhibition of human S-adenosylmethionine decarboxylase.
Resolution2.24 Å
Binding residue
(original residue number in PDB)		L1065 S1066 E1067
Binding residue
(residue number reindexed from 1)		L53 S54 E55
Annotation score1
Binding affinityMOAD: ic50=0.23nM
Enzymatic activity
Catalytic site (original residue number in PDB) E1067
Catalytic site (residue number reindexed from 1) E55
Enzyme Commision number 4.1.1.50: adenosylmethionine decarboxylase.
Gene Ontology
Molecular Function
GO:0004014 adenosylmethionine decarboxylase activity
Biological Process
GO:0008295 spermidine biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1i7m, PDBe:1i7m, PDBj:1i7m
PDBsum1i7m
PubMed11583147
UniProtP17707|DCAM_HUMAN S-adenosylmethionine decarboxylase proenzyme (Gene Name=AMD1)

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