Structure of PDB 6k1r Chain A Binding Site BS01

Receptor Information
>6k1r Chain A (length=305) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMTWHILGAGSLGSLWAARLGRAGLPVRLILRDRQRLRRYQQAGGLSLV
EDGQASLYPIAAETPDGGQPIQRLLLACKAYDAEEAASSVAHRLAGNAEL
LLLQNGLGSQQAVAARLPRSRCLFASSTEGAFRDGDFRVVFAGRGHTWLG
DPRDTNAPAWLTQLSQAGIPHSWSDDILERLWRKLALNCAINPLTVLHDC
RNGGLRQHPEEIAALCDELGQLLHASGYDAAARSLLEDVRAVIDATAANY
SSMHQDVTRGRRTEIGYLLGYACQHGQRLGLPLPRLGTLLARLQAHLRQR
GLPDR
Ligand information
Ligand IDKPL
InChIInChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)
InChIKeyPKVVTUWHANFMQC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(CO)C(=O)C(=O)O
ACDLabs 10.04O=C(O)C(=O)C(C)(C)CO
CACTVS 3.341CC(C)(CO)C(=O)C(O)=O
FormulaC6 H10 O4
NameKETOPANTOATE;
2-DEHYDROPANTOATE
ChEMBL
DrugBankDB03795
ZINCZINC000001532800
PDB chain6k1r Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6k1r Crystallographic and biophysical analyses of Pseudomonas aeruginosa ketopantoate reductase: Implications of ligand induced conformational changes in cofactor recognition.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		N186 N190 S249 S250
Binding residue
(residue number reindexed from 1)		N188 N192 S251 S252
Annotation score5
Enzymatic activity
Enzyme Commision number 1.1.1.169: 2-dehydropantoate 2-reductase.
Gene Ontology
Molecular Function
GO:0008677 2-dehydropantoate 2-reductase activity
GO:0016491 oxidoreductase activity
GO:0050661 NADP binding
Biological Process
GO:0015940 pantothenate biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6k1r, PDBe:6k1r, PDBj:6k1r
PDBsum6k1r
PubMed34757166
UniProtQ9HW09|PANE_PSEAE 2-dehydropantoate 2-reductase (Gene Name=panE)

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