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BioLiP

Structure of PDB 4h6q Chain A Binding Site BS02

Receptor Information
>4h6q Chain A (length=281) Species: 243230 (Deinococcus radiodurans R1 = ATCC 13939 = DSM 20539) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQVEQLARQKMWNLAERFVAGESIESAIQAVQALERDGIAGNLDLLGEFI
DSPAKCTEFADDVIKLIEAAHAAGIKPYVSIKLSSVGQGKDENGEDLGLT
NARRIIAKAKEYGGFICLDMEDHTRVDVTLEQFRTLVGEFGAEHVGTVLQ
SYLYRSLGDRASLDDLRPNIRMVKGAYLEPATVAYPDKADVDQNYRRLVF
QHLKAGNYTNVATHDERIIDDVKRFVLAHGIGKDAFEFQMLYGIRRDLQK
QLAAEGYRVRVYLPYGRDWYAYFSRRIAETP
Ligand information
Ligand IDTFB
InChIInChI=1S/C5H8O3/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)/t4-/m0/s1
InChIKeyUJJLJRQIPMGXEZ-BYPYZUCNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1CC(OC1)C(=O)O
ACDLabs 10.04O=C(O)C1OCCC1
OpenEye OEToolkits 1.5.0C1C[C@H](OC1)C(=O)O
CACTVS 3.341OC(=O)[C@@H]1CCCO1
CACTVS 3.341OC(=O)[CH]1CCCO1
FormulaC5 H8 O3
NameTETRAHYDROFURAN-2-CARBOXYLIC ACID
ChEMBL
DrugBank
ZINCZINC000002164321
PDB chain4h6q Chain A Residue 2002 [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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PDB4h6q Crystal structures and kinetics of monofunctional proline dehydrogenase provide insight into substrate recognition and conformational changes associated with flavin reduction and product release.
Resolution1.359 Å
Binding residue
(original residue number in PDB)		K98 Y278 R291 R292
Binding residue
(residue number reindexed from 1)		K82 Y262 R275 R276
Annotation score2
Binding affinityMOAD: Ki=38mM
Enzymatic activity
Enzyme Commision number 1.5.5.2: proline dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004657 proline dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0071949 FAD binding
Biological Process
GO:0006560 proline metabolic process
GO:0006562 proline catabolic process
GO:0010133 proline catabolic process to glutamate

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4h6q, PDBe:4h6q, PDBj:4h6q
PDBsum4h6q
PubMed23151026
UniProtQ9RW55|PRODH_DEIRA Proline dehydrogenase (Gene Name=DR_0814)

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