Structure of PDB 3s1t Chain A Binding Site BS01

Receptor Information
>3s1t Chain A (length=158) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPILTGVAHDRSEAKVTIVGLPDIPGYAAKVFRAVADADVNIDMVLQNVS
KVEDGKTDITFTCSRDVGPAAVEKLDSLRNEIGFSQLLYDDHIGKVSLIG
AGMRSHPGVTATFCEALAAVGVNIELISTSEIRISVLCRDTELDKAVVAL
HEAFGLGG
Ligand information
Ligand IDTHR
InChIInChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
InChIKeyAYFVYJQAPQTCCC-GBXIJSLDSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)C(O)C
OpenEye OEToolkits 1.5.0CC(C(C(=O)O)N)O
CACTVS 3.341C[CH](O)[CH](N)C(O)=O
CACTVS 3.341C[C@@H](O)[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0C[C@H]([C@@H](C(=O)O)N)O
FormulaC4 H9 N O3
NameTHREONINE
ChEMBLCHEMBL291747
DrugBankDB00156
ZINCZINC000000895103
PDB chain3s1t Chain A Residue 301 [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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PDB3s1t Cloning, expression, purification, crystallization and preliminary X-ray diffraction analysis of the regulatory domain of aspartokinase (Rv3709c) from Mycobacterium tuberculosis
Resolution1.63 Å
Binding residue
(original residue number in PDB)		D25 I26 Y29 A30 Q49
Binding residue
(residue number reindexed from 1)		D23 I24 Y27 A28 Q47
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.2.4: aspartate kinase.
External links
PDB RCSB:3s1t, PDBe:3s1t, PDBj:3s1t
PDBsum3s1t
PubMed
UniProtP9WPX3|AK_MYCTU Aspartokinase (Gene Name=ask)

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