Structure of PDB 1bpw Chain B Binding Site BS01

Receptor Information
>1bpw Chain B (length=503) Species: 8053 (Gadus morhua callarias) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQLVDSMPSASTGSVVVTDDLNYWGGRRIKSKDGATTEPVFEPATGRVLC
QMVPCGAEEVDQAVQSAQAAYLKWSKMAGIERSRVMLEAARIIRERRDNI
AKLEVINNGKTITEAEYDIDAAWQCIEYYAGLAPTLSGQHIQLPGGAFAY
TRREPLGVCAGILAWNYPFMIAAWKCAPALACGNAVVFKPSPMTPVTGVI
LAEIFHEAGVPVGLVNVVQGGAETGSLLCHHPNVAKVSFTGSVPTGKKVM
EMSAKTVKHVTLELGGKSPLLIFKDCELENAVRGALMANFLTQGQVCTNG
TRVFVQREIMPQFLEEVVKRTKAIVVGDPLLTETRMGGLISKPQLDKVLG
FVAQAKKEGARVLCGGEPLTPSDPKLKNGYFMSPCVLDNCRDDMTCVKEE
IFGPVMSVLPFDTEEEVLQRANNTTFGLASGVFTRDISRAHRVAANLEAG
TCYINTYSISPVEVPFGGYKMSGFGRENGQATVDYYSQLKTVIVEMGDVD
SLF
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain1bpw Chain B Residue 504 [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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PDB1bpw Structure of betaine aldehyde dehydrogenase at 2.1 A resolution.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		I162 L163 W165 N166 K189 G221 G225 T240 G241 S242 T245 E263 L264 C297 E400 F402 F466
Binding residue
(residue number reindexed from 1)		I162 L163 W165 N166 K189 G221 G225 T240 G241 S242 T245 E263 L264 C297 E400 F402 F466
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N166 K189 E263 C297 E400 E477
Catalytic site (residue number reindexed from 1) N166 K189 E263 C297 E400 E477
Enzyme Commision number 1.2.1.3: aldehyde dehydrogenase (NAD(+)).
1.2.1.47: 4-trimethylammoniobutyraldehyde dehydrogenase.
Gene Ontology
Molecular Function
GO:0004029 aldehyde dehydrogenase (NAD+) 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:0047105 4-trimethylammoniobutyraldehyde dehydrogenase activity
Biological Process
GO:0045329 carnitine biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1bpw, PDBe:1bpw, PDBj:1bpw
PDBsum1bpw
PubMed9792097
UniProtP56533|AL9A1_GADMC 4-trimethylaminobutyraldehyde dehydrogenase (Gene Name=aldh9A1)

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