Structure of PDB 2ej6 Chain A Binding Site BS01

Receptor Information
>2ej6 Chain A (length=516) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTVEPFRNEPIETFQTEEARRAMREALRRVREEFGRHYPLYIGGEWVDTK
ERMVSLNPSAPSEVVGTTAKAGKAEAEAALEAAWKAFKTWKDWPQEDRSR
LLLKAAALMRRRKRELEATLVYEVGKNWVEASADVAEAIDFIEYYARAAL
RYRYPAVEVVPYPGEDNESFYVPLGAGVVIAPWNFPVAIFTGMIVGPVAV
GNTVIAKPAEDAVVVGAKVFEIFHEAGFPPGVVNFLPGVGEEVGAYLVEH
PRIRFINFTGSLEVGLKIYEAAGRLAPGQTWFKRAYVETGGKDAIIVDET
ADFDLAAEGVVVSAYGFQGQKCSAASRLILTQGAYEPVLERVLKRAERLS
VGPAEENPDLGPVVSAEQERKVLSYIEIGKNEGQLVLGGKRLEGEGYFIA
PTVFTEVPPKARIAQEEIFGPVLSVIRVKDFAEALEVANDTPYGLTGGVY
SRKREHLEWARREFHVGNLYFNRKITGALVGVQPFGGFKLSGTNAKTGAL
DYLRLFLEMKAVAERF
Ligand information
Ligand IDDPR
InChIInChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1
InChIKeyONIBWKKTOPOVIA-SCSAIBSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C1C[C@@H](NC1)C(=O)O
CACTVS 3.370OC(=O)[CH]1CCCN1
OpenEye OEToolkits 1.7.0C1CC(NC1)C(=O)O
CACTVS 3.370OC(=O)[C@H]1CCCN1
ACDLabs 12.01O=C(O)C1NCCC1
FormulaC5 H9 N O2
NameD-PROLINE
ChEMBLCHEMBL80257
DrugBankDB02853
ZINCZINC000000895071
PDB chain2ej6 Chain A Residue 1517 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ej6 Crystal structure analysis of delta1-pyrroline-5-carboxylate dehydrogenase in ternary complex with inhibitor and NAD
Resolution2.06 Å
Binding residue
(original residue number in PDB)		E137 F185 S323 G477 A478 F485
Binding residue
(residue number reindexed from 1)		E137 F185 S323 G477 A478 F485
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N184 K207 E288 C322 E417 T497
Catalytic site (residue number reindexed from 1) N184 K207 E288 C322 E417 T497
Enzyme Commision number 1.2.1.88: L-glutamate gamma-semialdehyde dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003842 1-pyrroline-5-carboxylate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
Biological Process
GO:0010133 proline catabolic process to glutamate
Cellular Component
GO:0009898 cytoplasmic side of plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2ej6, PDBe:2ej6, PDBj:2ej6
PDBsum2ej6
PubMed
UniProtQ5SI02

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