Structure of PDB 5yei Chain H Binding Site BS01

Receptor Information
>5yei Chain H (length=156) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EQPIISGIAFNRDEAKLTIRGVPDTPGVAFKILGPISAANVEVDMIVQNV
AHDNTTDFTFTVHRNDYLNALEILKQTAANIGAREAIGDTNIAKVSIVGV
GMRSHAGVASRMFEALAKESINIQMISTSEIKVSVVIEEKYLELAVRALH
TAFELD
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 chain5yei Chain H Residue 501 [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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PDB5yei Mechanistic insights into the allosteric regulation of Pseudomonas aeruginosa aspartate kinase.
Resolution2.301 Å
Binding residue
(original residue number in PDB)		D273 T274 P275 V277 A278 Q297
Binding residue
(residue number reindexed from 1)		D24 T25 P26 V28 A29 Q48
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.2.4: aspartate kinase.
External links
PDB RCSB:5yei, PDBe:5yei, PDBj:5yei
PDBsum5yei
PubMed29382741
UniProtO69077|AK_PSEAE Aspartokinase (Gene Name=lysC)

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