Structure of PDB 7xii Chain B Binding Site BS01

Receptor Information
>7xii Chain B (length=288) Species: 181486 (Pyrobaculum calidifontis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKVPGPITLIEPLSGNTSLLIKINAIHSVKKSPYQEIIIADTEDYGRVLI
LDDYIQSSYVDEQYYHESLVHPAMATHPNPRDVLILGGGEGATLREALKH
GTVKRAVMVDIDRDVVELSRAYLPQMHQGAFDDPRAKVVIQDGFVYVEEA
IKAGDKYDVIIMDLTDPYSSDIAKQLYTREFFAKIRRILNDDGVVVTQAG
NSFYFPAEYDMVLEGVKANFPIVAEYEVWIPSFGYAVNFILGSLRYDPHA
LTPSEVDERLRARGVKTAFYTGRVHLALMNMPIHRKLR
Ligand information
Ligand IDMTA
InChIInChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
InChIKeyWUUGFSXJNOTRMR-IOSLPCCCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSC)N
CACTVS 3.341CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
FormulaC11 H15 N5 O3 S
Name5'-DEOXY-5'-METHYLTHIOADENOSINE
ChEMBLCHEMBL277041
DrugBankDB02282
ZINCZINC000004228245
PDB chain7xii Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7xii Substrate Specificity of an Aminopropyltransferase and the Biosynthesis Pathway of Polyamines in the Hyperthermophilic Crenarchaeon Pyrobaculum calidifontis.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		Q36 E91 D111 I112 G144 D164 L165 I173
Binding residue
(residue number reindexed from 1)		Q35 E90 D110 I111 G143 D163 L164 I172
Annotation score5
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:0016740 transferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
Biological Process
GO:0006596 polyamine biosynthetic process
GO:0008295 spermidine biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7xii, PDBe:7xii, PDBj:7xii
PDBsum7xii
PubMed
UniProtA3MU81|SPEE_PYRCJ Polyamine aminopropyltransferase (Gene Name=speE)

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