Structure of PDB 1wnd Chain A Binding Site BS01

Receptor Information
>1wnd Chain A (length=474) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQHKLLINGELVSGEGEKQPVYNPATGDVLLEIAEASAEQVDAAVRAADA
AFAEWGQTTPKVRAECLLKLADVIEENGQVFAELESRNCGKPLHSAFNDE
IPAIVDVFRFFAGAARCLNGLAAGEYLEGHTSMIRRDPLGVVASIAPWNY
PLMMAAWKLAPALAAGNCVVLKPSEITPLTALKLAELAKDIFPAGVVNIL
FGRGKTVGDPLTGHPKVRMVSLTGSIATGEHIISHTASSIKRTHMELGGK
APVIVFDDADIEAVVEGVRTFGYYNAGQDCTAACRIYAQKGIYDTLVEKL
GAAVATLKSGAPDDESTELGPLSSLAHLERVGKAVEEAKATGHIKVITGG
EKRKGNGYYYAPTLLAGALQDDAIVQKEVFGPVVSVTPFDNEEQVVNWAN
DSQYGLASSVWTKDVGRAHRVSARLQYGCTWVNTHFMLVSEMPHGGQKLS
GYGKDMSLYGLEDYTVVRHVMVKH
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain1wnd Chain A Residue 475 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1wnd Crystal Structure and Kinetics Identify Escherichia coli YdcW Gene Product as a Medium-chain Aldehyde Dehydrogenase
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G249 K250 A251 G405 L406 A407 Y427
Binding residue
(residue number reindexed from 1)		G249 K250 A251 G405 L406 A407 Y427
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N149 K172 E246 C280 E378 D455
Catalytic site (residue number reindexed from 1) N149 K172 E246 C280 E378 D455
Enzyme Commision number 1.2.1.-
1.2.1.19: aminobutyraldehyde dehydrogenase.
Gene Ontology
Molecular Function
GO:0004029 aldehyde dehydrogenase (NAD+) activity
GO:0004030 aldehyde dehydrogenase [NAD(P)+] activity
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0019145 aminobutyraldehyde dehydrogenase (NAD+) activity
GO:0042802 identical protein binding
GO:0051287 NAD binding
Biological Process
GO:0009447 putrescine catabolic process
GO:0019477 L-lysine catabolic process
GO:0051289 protein homotetramerization
Cellular Component
GO:0005829 cytosol
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1wnd, PDBe:1wnd, PDBj:1wnd
PDBsum1wnd
PubMed15381418
UniProtP77674|ABDH_ECOLI Gamma-aminobutyraldehyde dehydrogenase (Gene Name=patD)

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