Structure of PDB 1i7m Chain A Binding Site BS02

Receptor Information
>1i7m Chain A (length=249) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
cSMFVSKRRFILKTCGTTLLLKALVPLLKLARDYSGFDSIQSFFYSRKNF
MKPSHQGYPHRNFQEEIEFLNAIFPNGAGYCMGRMNSDCWYLYTLDFQPD
QTLEILMSELDPAVMDQFYMKDGVTAKDVTRESGIRDLIPGSVIDATMFN
PCGYSMNGMKSDGTYWTIHITPEPEFSYVSFETNLSQTSYDDLIRKVVEV
FKPGKFVTTLFVNQSSKCPQKIEGFKRLDCQSAMFNDYNFVFTSFAKKQ
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 A Residue 375 [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)		X68 F223 S229 H243 I244 E247
Binding residue
(residue number reindexed from 1)		X1 F149 S155 H169 I170 E173
Annotation score1
Binding affinityMOAD: ic50=0.23nM
PDBbind-CN: -logKd/Ki=9.64,IC50=0.23nM
Enzymatic activity
Catalytic site (original residue number in PDB) S229 H243
Catalytic site (residue number reindexed from 1) S154 H168
Enzyme Commision number 4.1.1.50: adenosylmethionine decarboxylase.
Gene Ontology
Molecular Function
GO:0004014 adenosylmethionine decarboxylase activity
Biological Process
GO:0006597 spermine biosynthetic process
GO:0008295 spermidine biosynthetic process

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Molecular Function
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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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