Structure of PDB 6vr6 Chain B Binding Site BS01

Receptor Information
>6vr6 Chain B (length=492) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGTFVVSQPLNYRGGARVEPADASGTEKAFEPATGRVIATFTCSGEKEVN
LAVQNAKAAFKIWSQKSGMERCRILLEAARIIREREDEIATMECINNGKS
IFEARLDIDISWQCLEYYAGLAASMAGEHIQLPGGSFGYTRREPLGVCVG
IGAWNYPFQIASWKSAPALACGNAMVFKPSPFTPVSALLLAEIYSEAGVP
PGLFNVVQGGAATGQFLCQHPDVAKVSFTGSVPTGMKIMEMSAKGIKPVT
LELGGKSPLIIFSDCDMNNAVKGALMANFLTQGQVCCNGTRVFVQKEILD
KFTEEVVKQTQRIKIGDPLLEDTRMGPLINRPHLERVLGFVKVAKEQGAK
VLCGGDIYVPEDPKLKDGYYMRPCVLTNCRDDMTCVKEEIFGPVMSILSF
DTEAEVLERANDTTFGLAAGVFTRDIQRAHRVVAELQAGTCFINNYNVSP
VELPFGGYKKSGFGRENGRVTIEYYSQLKTVCVEMGDVESAF
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 B 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 S182 A213 G216 F230 G232 S233 T236 K239 I240
Binding residue
(residue number reindexed from 1)		I151 G152 W154 K178 S180 A211 G214 F228 G230 S231 T234 K237 I238
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N157 E254 C288 E468
Catalytic site (residue number reindexed from 1) N155 E252 C286 E466
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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