Structure of PDB 1i7b Chain A Binding Site BS01

Receptor Information
>1i7b Chain A (length=251) 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
VEVFKPGKFVTTLFVNQSSKCPQKIEGFKRLDCQSAMFNDYNFVFTSFAK
K
Ligand information
Ligand IDSMM
InChIInChI=1S/C16H26N6O5S/c1-26-16(25)8(17)3-4-28(2)5-9-11(23)12(24)15(27-9)22-7-21-10-13(18)19-6-20-14(10)22/h6-9,11-12,15,23-24,28H,3-5,17H2,1-2H3,(H2,18,19,20)/t8-,9+,11+,12+,15+/m0/s1
InChIKeyNAKVRMNIKCRDOL-OPYVMVOTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COC(=O)C(CCS(C)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N
OpenEye OEToolkits 1.5.0COC(=O)[C@H](CC[S@H](C)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N
CACTVS 3.341COC(=O)[CH](N)CC[SH](C)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.341COC(=O)[C@@H](N)CC[SH](C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04O=C(OC)C(N)CCS(C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC16 H26 N6 O5 S
NameS-ADENOSYLMETHIONINE METHYL ESTER
ChEMBL
DrugBank
ZINC
PDB chain1i7b 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

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PDB1i7b The structural basis for substrate specificity and inhibition of human S-adenosylmethionine decarboxylase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		X68 T81 C82 F223 N224 C226 G227 Y228 S229 I244 T245 E247
Binding residue
(residue number reindexed from 1)		X1 T14 C15 F152 N153 C155 G156 Y157 S158 I173 T174 E176
Annotation score2
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:1i7b, PDBe:1i7b, PDBj:1i7b
PDBsum1i7b
PubMed11583147
UniProtP17707|DCAM_HUMAN S-adenosylmethionine decarboxylase proenzyme (Gene Name=AMD1)

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