Structure of PDB 3s1t Chain B Binding Site BS02

Receptor Information
>3s1t Chain B (length=156) 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
HEAFGL
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 B Residue 302 [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)		I26 Y29 A30 Q49
Binding residue
(residue number reindexed from 1)		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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