Structure of PDB 1jq3 Chain A Binding Site BS01

Receptor Information
>1jq3 Chain A (length=295) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTLKELERELQPRQHLWYFEYYTGNNVGLFMKMNRVIYSGQSDIQRIDIF
ENPDLGVVFALDGITMTTEKDEFMYHEMLAHVPMFLHPNPKKVLIIGGGD
GGTLREVLKHDSVEKAILCEVDGLVIEAARKYLKQTSCGFDDPRAEIVIA
NGAEYVRKFKNEFDVIIIDSTDPTAGQGGHLFTEEFYQACYDALKEDGVF
SAETEDPFYDIGWFKLAYRRISKVFPITRVYLGFMTTYPSGMWSYTFASK
GIDPIKDFDPEKVRKFNKELKYYNEEVHVASFALPNFVKKELGLM
Ligand information
Ligand IDAAT
InChIInChI=1S/C18H29N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h5,9-10,12,14-15,18,26-27H,1-4,6-8,19-20H2,(H2,21,22,23)/t12-,14-,15-,18-/m1/s1
InChIKeySUUGLGYBZXSJAA-SCFUHWHPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NCCCCCC(\SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)=C/CN
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CS/C(=C/CN)CCCCCN)N
CACTVS 3.341NCCCCCC(SC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)=CCN
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSC(=CCN)CCCCCN)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSC(=CCN)CCCCCN)O)O)N
FormulaC18 H29 N7 O3 S
NameS-ADENOSYL-1,8-DIAMINO-3-THIOOCTANE
ChEMBL
DrugBankDB02844
ZINC
PDB chain1jq3 Chain A Residue 800 [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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PDB1jq3 The crystal structure of spermidine synthase with a multisubstrate adduct inhibitor.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L62 M67 Y76 H77 G98 D101 E121 V122 N152 G153 D170 S171 T172 Q178 L182 Y239
Binding residue
(residue number reindexed from 1)		L61 M66 Y75 H76 G97 D100 E120 V121 N151 G152 D169 S170 T171 Q177 L181 Y238
Annotation score2
Binding affinityMOAD: ic50=0.2uM
PDBbind-CN: -logKd/Ki=6.70,IC50=0.2uM
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:0010487 thermospermine synthase activity
GO:0016740 transferase activity
GO:0043918 cadaverine aminopropyltransferase activity
GO:0043919 agmatine aminopropyltransferase activity
GO:0050314 sym-norspermidine synthase activity
Biological Process
GO:0006596 polyamine biosynthetic process
GO:0008295 spermidine biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1jq3, PDBe:1jq3, PDBj:1jq3
PDBsum1jq3
PubMed11731804
UniProtQ9WZC2|SPEE_THEMA Polyamine aminopropyltransferase (Gene Name=speE)

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