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Receptor Information

>3dz4 Chain A (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

cSMFVSKRRFILKTCGTTLLLKALVPLLKLARDYSGFDSIQSFFYSRKNF
MKPSHQGYPHRNFQEEIEFLNAIFPNGAAYCMGRMNSDCWYLYTLDFSQP
DQTLEILMSELDPAVMDQFYMKDGVTAKDVTRESGIRDLIPGSVIDATMF
NPCGYSMNGMKSDGTYWTIHITPEPEFSYVSFETNLSQTSYDDLIRKVVE
VFKPGKFVTTLFVNQSSKCRKIEGFKRLDCQSAMFNDYNFVFTSFAK

Ligand ID

C8M

InChI

InChI=1S/C15H23N7O4/c1-7-20-10-13(17)18-6-19-14(10)22(7)15-12(25)11(24)8(26-15)5-21(2)4-3-9(16)23/h6,8,11-12,15,24-25H,3-5H2,1-2H3,(H2,16,23)(H2,17,18,19)/t8-,11-,12-,15-/m1/s1

InChIKey

MAQWABZHWBDHHD-PMXXHBEXSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1nc2c(ncnc2n1C3C(C(C(O3)CN(C)CCC(=O)N)O)O)N
ACDLabs 10.04	O=C(N)CCN(C)CC3OC(n2c(nc1c(ncnc12)N)C)C(O)C3O
CACTVS 3.341	CN(CCC(N)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2c(C)nc3c(N)ncnc23
CACTVS 3.341	CN(CCC(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(C)nc3c(N)ncnc23
OpenEye OEToolkits 1.5.0	Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)C[N@@](C)CCC(=O)N)O)O)N

Formula

C15 H23 N7 O4

Name

3-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]propanamid e;
5'-[(2-carboxamidomethyl)methylamino]-5'-deoxy-8-methyladenosine

PDB chain

3dz4 Chain A Residue 368 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3dz4 New Insights into the Design of Inhibitors of Human S-Adenosylmethionine Decarboxylase: Studies of Adenine C8 Substitution in Structural Analogues of S-Adenosylmethionine
Resolution	1.84 Å
Binding residue (original residue number in PDB)	X68 C82 F223 N224 C226 G227 S229 I244 T245 E247
Binding residue (residue number reindexed from 1)	X1 C15 F150 N151 C153 G154 S156 I171 T172 E174
Annotation score	1
Binding affinity	MOAD: ic50=400nM PDBbind-CN: -logKd/Ki=6.40,IC50=400nM BindingDB: IC50=400nM

Catalytic site (original residue number in PDB)	S229 H243
Catalytic site (residue number reindexed from 1)	S155 H169
Enzyme Commision number	4.1.1.50: adenosylmethionine decarboxylase.

	Molecular Function
GO:0004014	adenosylmethionine decarboxylase activity

	Biological Process
GO:0006597	spermine biosynthetic process
GO:0008295	spermidine biosynthetic process

PDB	RCSB:3dz4, PDBe:3dz4, PDBj:3dz4
PDBsum	3dz4
PubMed	19209891
UniProt	P17707\|DCAM_HUMAN S-adenosylmethionine decarboxylase proenzyme (Gene Name=AMD1)

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Structure of PDB 3dz4 Chain A Binding Site BS01