Structure of PDB 1wnb Chain B Binding Site BS01

Receptor Information
>1wnb Chain B (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 IDBTL
InChIInChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1
InChIKeySXKNCCSPZDCRFD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=CC[N+](C)(C)C
CACTVS 3.341
OpenEye OEToolkits 1.5.0		C[N+](C)(C)CC=O
FormulaC5 H12 N O
NameBETAINE ALDEHYDE;
[FORMYLMETHYL]TRIMETHYL-AMMONIUM;
N,N,N-TRIMETHYL AMMONIUM ACETALDEHYDE
ChEMBLCHEMBL1231491
DrugBankDB04401
ZINCZINC000100015771
PDB chain1wnb Chain B Residue 5001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1wnb Crystal Structure and Kinetics Identify Escherichia coli YdcW Gene Product as a Medium-chain Aldehyde Dehydrogenase
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D279 F436 L438
Binding residue
(residue number reindexed from 1)		D279 F436 L438
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1wnb, PDBe:1wnb, PDBj:1wnb
PDBsum1wnb
PubMed15381418
UniProtP77674|ABDH_ECOLI Gamma-aminobutyraldehyde dehydrogenase (Gene Name=patD)

[Back to BioLiP]