Structure of PDB 3kpd Chain C Binding Site BS03
Receptor Information
>3kpd Chain C (length=119) Species:
2190
(Methanocaldococcus jannaschii) [
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TLVKDILSKPPITAHSNISIMEAAKILIKHNINHLPIVDEHGKLVGIITS
WDIAKALAQNKKTIEEIMTRNVITAHEDEPVDHVAIKMSKYNISGVPVVD
DYRRVVGIVTSEDISRLFG
Ligand information
Ligand ID
MTA
InChI
InChI=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
InChIKey
WUUGFSXJNOTRMR-IOSLPCCCSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
CSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341
CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04
n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSC)N
CACTVS 3.341
CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0
CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
Formula
C11 H15 N5 O3 S
Name
5'-DEOXY-5'-METHYLTHIOADENOSINE
ChEMBL
CHEMBL277041
DrugBank
DB02282
ZINC
ZINC000004228245
PDB chain
3kpd Chain C Residue 1 [
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Receptor-Ligand Complex Structure
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PDB
3kpd
Binding of S-Methyl-5'-Thioadenosine and S-Adenosyl-l-Methionine to Protein MJ0100 Triggers an Open-to-Closed Conformational Change in Its CBS Motif Pair.
Resolution
2.91 Å
Binding residue
(original residue number in PDB)
S395 I399 I419 N420 H421 I495 T497 E499 D500
Binding residue
(residue number reindexed from 1)
S8 I12 I32 N33 H34 I108 T110 E112 D113
Annotation score
1
Enzymatic activity
Enzyme Commision number
2.8.1.16
: L-aspartate semialdehyde sulfurtransferase.
External links
PDB
RCSB:3kpd
,
PDBe:3kpd
,
PDBj:3kpd
PDBsum
3kpd
PubMed
20026078
UniProt
Q57564
|ASST_METJA L-aspartate semialdehyde sulfurtransferase (Gene Name=MJ0100)
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