Structure of PDB 1i7c Chain A Binding Site BS02

Receptor Information
>1i7c Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
cSMFVSKRRFILKTCGTTLLLKALVPLLKLARDYSGFDSIQSFFYSRKNF
MKPSHQGYPHRNFQEEIEFLNAIFPNGAGYCMGRMNSDCWYLYTLDFPES
RVISQPDQTLEILMSELDPAVMDQFYMKDGVTAKDVTRESGIRDLIPGSV
IDATMFNPCGYSMNGMKSDGTYWTIHITPEPEFSYVSFETNLSQTSYDDL
IRKVVEVFKPGKFVTTLFVNQSTVLASPQKIEGFKRLDCQSAMFNDYNFV
FTSFAKKQ
Ligand information
Ligand IDMGB
InChIInChI=1S/C5H12N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2H,1H3,(H4,6,7,12)(H4,8,9,13)/b10-2+,11-3+
InChIKeyMXWHMTNPTTVWDM-NXOFHUPFSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04N(/NC(=[N@H])N)=C\C(=N\NC(=[N@H])N)C
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/N/N=C/C(=NNC(=N)N)C
CACTVS 3.341CC(/C=N/NC(N)=N)=N\NC(N)=N
CACTVS 3.341CC(C=NNC(N)=N)=NNC(N)=N
OpenEye OEToolkits 1.5.0[H]N=C(N)NN=CC(=NNC(=N)N)C
FormulaC5 H12 N8
NameMETHYLGLYOXAL BIS-(GUANYLHYDRAZONE)
ChEMBLCHEMBL216913
DrugBankDB12967
ZINCZINC000004557060
PDB chain1i7c 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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PDB1i7c The structural basis for substrate specificity and inhibition of human S-adenosylmethionine decarboxylase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		X68 F223 C226 S229 E247
Binding residue
(residue number reindexed from 1)		X1 F156 C159 S162 E180
Annotation score1
Binding affinityMOAD: ic50=0.4uM
PDBbind-CN: -logKd/Ki=6.40,IC50=0.4uM
Enzymatic activity
Catalytic site (original residue number in PDB) S229 H243
Catalytic site (residue number reindexed from 1) S161 H175
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:1i7c, PDBe:1i7c, PDBj:1i7c
PDBsum1i7c
PubMed11583147
UniProtP17707|DCAM_HUMAN S-adenosylmethionine decarboxylase proenzyme (Gene Name=AMD1)

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