Structure of PDB 6vr6 Chain D Binding Site BS01

Receptor Information
>6vr6 Chain D (length=493) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STGTFVVSQPLNYRGGARVEPADASGTEKAFEPATGRVIATFTCSGEKEV
NLAVQNAKAAFKIWSQKSGMERCRILLEAARIIREREDEIATMECINNGK
SIFEARLDIDISWQCLEYYAGLAASMAGEHIQLPGGSFGYTRREPLGVCV
GIGAWNYPFQIASWKSAPALACGNAMVFKPSPFTPVSALLLAEIYSEAGV
PPGLFNVVQGGAATGQFLCQHPDVAKVSFTGSVPTGMKIMEMSAKGIKPV
TLELGGKSPLIIFSDCDMNNAVKGALMANFLTQGQVCCNGTRVFVQKEIL
DKFTEEVVKQTQRIKIGDPLLEDTRMGPLINRPHLERVLGFVKVAKEQGA
KVLCGGDIYVPEDPKLKDGYYMRPCVLTNCRDDMTCVKEEIFGPVMSILS
FDTEAEVLERANDTTFGLAAGVFTRDIQRAHRVVAELQAGTCFINNYNVS
PVELPFGGYKKSGFGRENGRVTIEYYSQLKTVCVEMGDVESAF
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 chain6vr6 Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6vr6 Inhibition, crystal structures, and in-solution oligomeric structure of aldehyde dehydrogenase 9A1.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		I153 G154 W156 K180 A213 G216 Q217 F230 G232 S233 T236 I240
Binding residue
(residue number reindexed from 1)		I152 G153 W155 K179 A212 G215 Q216 F229 G231 S232 T235 I239
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N157 E254 C288 E468
Catalytic site (residue number reindexed from 1) N156 E253 C287 E467
Enzyme Commision number 1.2.1.19: aminobutyraldehyde dehydrogenase.
1.2.1.3: aldehyde dehydrogenase (NAD(+)).
1.2.1.46: formaldehyde dehydrogenase.
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:0018467 formaldehyde dehydrogenase (NAD+) activity
GO:0019145 aminobutyraldehyde dehydrogenase (NAD+) activity
GO:0036094 small molecule binding
GO:0047105 4-trimethylammoniobutyraldehyde dehydrogenase activity
Biological Process
GO:0006081 cellular aldehyde metabolic process
GO:0045329 carnitine biosynthetic process
GO:0051289 protein homotetramerization
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6vr6, PDBe:6vr6, PDBj:6vr6
PDBsum6vr6
PubMed32717224
UniProtP49189|AL9A1_HUMAN 4-trimethylaminobutyraldehyde dehydrogenase (Gene Name=ALDH9A1)

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