Structure of PDB 6j27 Chain A Binding Site BS02

Receptor Information
>6j27 Chain A (length=344) Species: 262724 (Thermus thermophilus HB27) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VNKEALVQVAEEVRRATGLPVGWRDVERTLGALRATRDLWEAVRLSRVPL
RFLVPIWEGLARRGLLRVEEGLDLLAEVPAPRPGEAACPACEGRGLVGER
LPGRAAERFLAWAKERPEAIQDFDQGYVTPESTLARVALAWNWGDLEGKE
VLVLGDDDLTGLAAALTGLPKRVVVLDADPRIVRFLERAAKAEGLPLEAH
VHDLREPLPEAWVHAFHTFFTDPVEGPLGLQAFVGRGLLALEGEGCAGYV
GLTHVEASLAKWADFQRFLLENGAVITELRDGFHVYENWGYIEQMRAWPW
LPVKRRPEKPWYTSALIRLELLRRADLENARVEGDLQDEEATTY
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 chain6j27 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6j27 The C-terminal flexible region of branched-chain polyamine synthase facilitates substrate specificity and catalysis.
Resolution1.66 Å
Binding residue
(original residue number in PDB)		F132 D133 Q134 G164 D165 D166 D186 A187 D212 L213 F242
Binding residue
(residue number reindexed from 1)		F123 D124 Q125 G155 D156 D157 D177 A178 D203 L204 F233
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
GO:0046872 metal ion binding
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:6j27, PDBe:6j27, PDBj:6j27
PDBsum6j27
PubMed31162806
UniProtQ72L89

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