Structure of PDB 3kpd Chain A Binding Site BS01

Receptor Information
>3kpd Chain A (length=119) Species: 2190 (Methanocaldococcus jannaschii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLVKDILSKPPITAHSNISIMEAAKILIKHNINHLPIVDEHGKLVGIITS
WDIAKALAQNKKTIEEIMTRNVITAHEDEPVDHVAIKMSKYNISGVPVVD
DYRRVVGIVTSEDISRLFG
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 chain3kpd Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3kpd 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.
Resolution2.91 Å
Binding residue
(original residue number in PDB)		S395 I399 I419 H421 I495 T497 E499 D500
Binding residue
(residue number reindexed from 1)		S8 I12 I32 H34 I108 T110 E112 D113
Annotation score1
Enzymatic activity
Enzyme Commision number 2.8.1.16: L-aspartate semialdehyde sulfurtransferase.
External links
PDB RCSB:3kpd, PDBe:3kpd, PDBj:3kpd
PDBsum3kpd
PubMed20026078
UniProtQ57564|ASST_METJA L-aspartate semialdehyde sulfurtransferase (Gene Name=MJ0100)

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