Structure of PDB 1i72 Chain A Binding Site BS01

Receptor Information
>1i72 Chain A (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
cSMFVSKRRFILKTCGTTLLLKALVPLLKLARDYSGFDSIQSFFYSRKNF
MKPSHQGYPHRNFQEEIEFLNAIFPNGAGYCMGRMNSDCWYLYTLDFPES
QPDQTLEILMSELDPAVMDQFYMKDGVTAKDVTRESGIRDLIPGSVIDAT
MFNPCGYSMNGMKSDGTYWTIHITPEPEFSYVSFETNLSQTSYDDLIRKV
VEVFKPGKFVTTLFVNQSSKCRPQKIEGFKRLDCQSAMFNDYNFVFTSFA
KK
Ligand information
Ligand IDMAO
InChIInChI=1S/C13H21N7O4/c1-19(2-3-23-15)4-7-9(21)10(22)13(24-7)20-6-18-8-11(14)16-5-17-12(8)20/h5-7,9-10,13,21-22H,2-4,15H2,1H3,(H2,14,16,17)/t7-,9-,10-,13-/m1/s1
InChIKeyPPIPUCUVJJZYEK-QYVSTXNMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(CCON)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
OpenEye OEToolkits 1.5.0C[N@@](CCON)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341CN(CCON)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CN(CCON)C)N
CACTVS 3.341CN(CCON)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
FormulaC13 H21 N7 O4
Name5'-DEOXY-5'-[N-METHYL-N-(2-AMINOOXYETHYL) AMINO]ADENOSINE
ChEMBLCHEMBL461780
DrugBank
ZINC
PDB chain1i72 Chain A Residue 368 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1i72 The structural basis for substrate specificity and inhibition of human S-adenosylmethionine decarboxylase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		X68 F223 C226 G227 Y228 S229 H243 I244 T245 E247
Binding residue
(residue number reindexed from 1)		X1 F152 C155 G156 Y157 S158 H172 I173 T174 E176
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=7.26,IC50=55nM
BindingDB: IC50=55nM
Enzymatic activity
Catalytic site (original residue number in PDB) S229 H243
Catalytic site (residue number reindexed from 1) S157 H171
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1i72, PDBe:1i72, PDBj:1i72
PDBsum1i72
PubMed11583147
UniProtP17707|DCAM_HUMAN S-adenosylmethionine decarboxylase proenzyme (Gene Name=AMD1)

[Back to BioLiP]