Structure of PDB 2cwh Chain A Binding Site BS02

Receptor Information
>2cwh Chain A (length=332) Species: 323 (Pseudomonas syringae pv. tomato) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQTVSYPQLIDLLRRIFVVHGTSPEVADVLAENCASAQRDGSHSHGIFRI
PGYLSSLASGWVDGKAVPVVEDVGAAFVRVDACNGFAQPALAAARSLLID
KARSAGVAILAIRGSHHFAALWPDVEPFAEQGLVALSMVNSMTCVVPHGA
RQPLFGTNPIAFGAPRAGGEPIVFDLATSAIAHGDVQIAAREGRLLPAGM
GVDRDGLPTQEPRAILDGGALLPFGGHKGSALSMMVELLAAGLTGGNFSF
EFDWSKHPGAQTPWTGQLLIVIDPDKGAGQHFAQRSEELVRQLHGVGQER
LPGDRRYLERARSMAHGIVIAQADLERLQELA
Ligand information
Ligand IDPYC
InChIInChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)/p-1
InChIKeyWRHZVMBBRYBTKZ-UHFFFAOYSA-M
SMILES
SoftwareSMILES
CACTVS 3.341[O-]C(=O)c1[nH]ccc1
ACDLabs 10.04[O-]C(=O)c1cccn1
OpenEye OEToolkits 1.5.0c1cc([nH]c1)C(=O)[O-]
FormulaC5 H4 N O2
NamePYRROLE-2-CARBOXYLATE
ChEMBL
DrugBank
ZINC
PDB chain2cwh Chain A Residue 2520 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2cwh Crystal structures of Delta1-piperideine-2-carboxylate/Delta1-pyrroline-2-carboxylate reductase belonging to a new family of NAD(P)H-dependent oxidoreductases: conformational change, substrate recognition, and stereochemistry of the reaction
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H54 R58 M151 T166 H192 G193
Binding residue
(residue number reindexed from 1)		H45 R49 M142 T157 H183 G184
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H54
Catalytic site (residue number reindexed from 1) H45
Enzyme Commision number 1.4.1.17: N-methylalanine dehydrogenase.
1.5.1.21: 1-piperideine-2-carboxylate/1-pyrroline-2-carboxylate reductase (NADPH).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0047125 delta1-piperideine-2-carboxylate reductase activity
GO:0050132 N-methylalanine dehydrogenase activity
GO:0050241 pyrroline-2-carboxylate reductase activity
GO:0070401 NADP+ binding
Biological Process
GO:0006560 proline metabolic process
GO:0030416 methylamine metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:2cwh, PDBe:2cwh, PDBj:2cwh
PDBsum2cwh
PubMed16192274
UniProtQ4U331|PY2CR_PSEUB Delta(1)-pyrroline-2-carboxylate/Delta(1)-piperideine-2-carboxylate reductase (Gene Name=dpkA)

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