Structure of PDB 2o0l Chain A Binding Site BS01

Receptor Information
>2o0l Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IREGWFRETCSLWPGQALSLQVEQLLHHRRSRYQDILVFRSKTYGNVLVL
DGVIQCTERDEFSYQEMIANLPLCSHPNPRKVLIIGGGDGGVLREVVKHP
SVESVVQCEIDEDVIQVSKKFLPGMAIGYSSSKLTLHVGDGFEFMKQNQD
AFDVIITDSSESYYQLMKTALKEDGVLCCQGECQWLHLDLIKEMRQFCQS
LFPVVAYAYCTIPTYPSGQIGFMLCSKNPSTNFQEPVQPLTQQQVAQMQL
KYYNSDVHRAAFVLPEFARKALND
Ligand information
Ligand IDS4M
InChIInChI=1S/C14H24N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22,24H,2-5,15H2,1H3,(H2,16,17,18)/t8-,10-,11-,14-/m1/s1
InChIKeyKIZZALRCMBIHBH-IDTAVKCVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CS(CCCN)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
OpenEye OEToolkits 1.5.0C[S@@H](CCCN)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341C[SH](CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CS(CCCN)C)N
CACTVS 3.341C[SH](CCCN)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
FormulaC14 H24 N6 O3 S
Name5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'-DEOXYADENOSINE
ChEMBL
DrugBank
ZINC
PDB chain2o0l Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2o0l Structure and mechanism of spermidine synthases.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		Q70 Q80 G101 G103 D104 E124 I125 D155 G156 D173 S175
Binding residue
(residue number reindexed from 1)		Q55 Q65 G86 G88 D89 E109 I110 D140 G141 D158 S160
Annotation score3
Enzymatic activity
Enzyme Commision number 2.5.1.16: spermidine synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004766 spermidine synthase activity
GO:0005515 protein binding
GO:0016740 transferase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
Biological Process
GO:0006595 polyamine metabolic process
GO:0008295 spermidine biosynthetic process
GO:1990830 cellular response to leukemia inhibitory factor
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2o0l, PDBe:2o0l, PDBj:2o0l
PDBsum2o0l
PubMed17585781
UniProtP19623|SPEE_HUMAN Spermidine synthase (Gene Name=SRM)

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