Structure of PDB 7xih Chain B Binding Site BS01

Receptor Information
>7xih Chain B (length=287) Species: 410359 (Pyrobaculum calidifontis JCM 11548) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVPGPITLIEPLSGNTSLLIKINAIHSVKKSPYQEIIIADTEDYGRVLIL
DDYIQSSYVDEQYYHESLVHPAMATHPNPRDVLILGGGEGATLREALKHG
TVKRAVMVDIDRDVVELSRAYLPQMHQGAFDDPRAKVVIQDGFVYVEEAI
KAGDKYDVIIMDLTDPYSSDIAKQLYTREFFAKIRRILNDDGVVVTQAGN
SFYFPAEYDMVLEGVKANFPIVAEYEVWIPSFGYAVNFILGSLRYDPHAL
TPSEVDERLRARGVKTAFYTGRVHLALMNMPIHRKLR
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 chain7xih 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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PDB7xih Substrate Specificity of an Aminopropyltransferase and the Biosynthesis Pathway of Polyamines in the Hyperthermophilic Crenarchaeon Pyrobaculum calidifontis.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		L52 G89 E91 D111 I112 D143 G144 D164 L165 T166 I173 A174
Binding residue
(residue number reindexed from 1)		L50 G87 E89 D109 I110 D141 G142 D162 L163 T164 I171 A172
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:7xih, PDBe:7xih, PDBj:7xih
PDBsum7xih
PubMed
UniProtA3MU81|SPEE_PYRCJ Polyamine aminopropyltransferase (Gene Name=speE)

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