Structure of PDB 2ofp Chain B Binding Site BS02

Receptor Information
>2ofp Chain B (length=294) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMKITVLGCGALGQLWLTALCKQGHEVQGWLRVPQPYCSVNLVETDGSIF
NESLTANDPDFLATSDLLLVTLKAWQVSDAVKSLASTLPVTTPILLIHNG
MGTIEELQNIQQPLLMGTTTHAARRDGNVIIHVANGITHIGPARQQDGDY
SYLADILQTVLPDVAWHNNIRAELWRKLAVNCVINPLTAIWNCPNGELRH
HPQEIMQICEEVAAVIEREGHHTSAEDLRDYVMQVIDATAENISSMLQDI
RALRHTEIDYINGFLLRRARAHGIAVPENTRLFEMVKRKESEYE
Ligand information
Ligand IDPAF
InChIInChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1/t4-/m0/s1
InChIKeyOTOIIPJYVQJATP-BYPYZUCNSA-M
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(CO)[CH](O)C([O-])=O
OpenEye OEToolkits 1.5.0CC(C)(CO)C(C(=O)[O-])O
OpenEye OEToolkits 1.5.0CC(C)(CO)[C@H](C(=O)[O-])O
CACTVS 3.341CC(C)(CO)[C@@H](O)C([O-])=O
ACDLabs 10.04O=C([O-])C(O)C(C)(C)CO
FormulaC6 H11 O4
NamePANTOATE;
2,4-DIHYDROXY-3,3-DIMETHYL-BUTYRATE
ChEMBL
DrugBankDB01930
ZINC
PDB chain2ofp Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ofp Crystal Structure of Escherichia coli Ketopantoate Reductase in a Ternary Complex with NADP+ and Pantoate Bound: SUBSTRATE RECOGNITION, CONFORMATIONAL CHANGE, AND COOPERATIVITY.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		N98 N194 N241 S243 S244
Binding residue
(residue number reindexed from 1)		N99 N195 N242 S244 S245
Annotation score5
Binding affinityMOAD: Kd=160uM
Enzymatic activity
Catalytic site (original residue number in PDB) K176
Catalytic site (residue number reindexed from 1) K177
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:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
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:2ofp, PDBe:2ofp, PDBj:2ofp
PDBsum2ofp
PubMed17229734
UniProtP0A9J4|PANE_ECOLI 2-dehydropantoate 2-reductase (Gene Name=panE)

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