Structure of PDB 5xnc Chain E Binding Site BS01

Receptor Information
>5xnc Chain E (length=353) Species: 69014 (Thermococcus kodakarensis KOD1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMREIIERVKEKTTIPVYERTIENVLSAIQASGDVWRIVDLSEEPLPLV
VAVVTALYELGYVAFENNQVILTRKGKELVEKYGIGPRADYTCSHCQGRT
VEIDAFSELLEQFKEITRDRPEPAHQFDQAYVTPETTVARVALMHSRGDL
ENKEVFVLGDDDLTSVALMLSGLPKRIAVLDIDERLTKFIEKAADEIGYE
NIEIFTFDLRKPLPDYALHKFDTFITDPPETVEAIRAFVGRGIATLKGPG
CAGYFGITRRESSLDKWREIQRVLLNEFGVVITDIIRNFNEYVNWGYVEE
TRAWRLLPIKVKPSYNWYKSYMFRIQTLEGSKGFEDEITVGQELYDDEES
STT
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 chain5xnc Chain E Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xnc Active site geometry of a novel aminopropyltransferase for biosynthesis of hyperthermophile-specific branched-chain polyamine.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		F125 Q127 G157 D159 D179 I180 F205 D206 L207 P227 F236 Y343
Binding residue
(residue number reindexed from 1)		F127 Q129 G159 D161 D181 I182 F207 D208 L209 P229 F238 Y345
Annotation score5
Enzymatic activity
Enzyme Commision number 2.5.1.128: N(4)-bis(aminopropyl)spermidine synthase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
Biological Process
GO:0006596 polyamine biosynthetic process
GO:0009058 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:5xnc, PDBe:5xnc, PDBj:5xnc
PDBsum5xnc
PubMed28881427
UniProtQ5JIZ3|BPSA_THEKO N(4)-bis(aminopropyl)spermidine synthase (Gene Name=bpsA)

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