Structure of PDB 8of1 Chain B Binding Site BS01

Receptor Information
>8of1 Chain B (length=502) Species: 3218 (Physcomitrium patens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSGLVPRGSHMGTMVQLNEAGLFKSQGLIGDKWVDAENGHTLPVNNPATG
EILTSVPFMGKREAEKAIAAASQAFTSWSKRTANDRSKILRQWFNLLIKN
KDDLGKLIVLEQGKPLAEAVGEIVYGAAFVEYYAEEAKRVYGDIIPSPFP
EKRMLVMKQPVGVVAAIAPWNFPLAMITRKVAPALAAGCTVVIKPSELTP
LTALAAAELALQAGIPPGVVNVVMGDAKGIGDAMLDSTEVRKITFTGSTG
VGKMLLAGAGKTVKKVSLELGGNAPCIVFDDANLDVAVKGVLAGKYRNSG
QTCVCINKIFVQDGIYDKFAEAFAKAVSGLRAGNGLEPGITQGPLINETA
LEKVERHVQDAVSKGAKVLVGGKRHSLGRTFYEPTILGNASDEMLIFREE
VFGPVAPLVRFNTDEEAIKLANNSEFGLAAYAFTENITRGWRVAESLEFG
MVGLNEGLISTEVAPFGGMKQSGLGREGSKYGLDEYLEMKYVCLGNMAQP
VG
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 chain8of1 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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PDB8of1 A study on abiotic stress responses of aldehyde dehydrogenase (ALDH) superfamilies in moss and barley focused on members linked to the GABA shunt pathway
Resolution1.81 Å
Binding residue
(original residue number in PDB)		I157 A158 P159 W160 K184 A217 F235 T236 G237 S238 V241 M244 L260 C293 K343 E390 F392
Binding residue
(residue number reindexed from 1)		I167 A168 P169 W170 K194 A227 F245 T246 G247 S248 V251 M254 L270 C303 K353 E400 F402
Annotation score4
Enzymatic activity
Enzyme Commision number 1.2.1.24: succinate-semialdehyde dehydrogenase (NAD(+)).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004777 succinate-semialdehyde dehydrogenase (NAD+) activity
GO:0009013 succinate-semialdehyde 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
Biological Process
GO:0009450 gamma-aminobutyric acid catabolic process
Cellular Component
GO:0005739 mitochondrion

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8of1, PDBe:8of1, PDBj:8of1
PDBsum8of1
PubMed
UniProtA0A2K1ICJ7

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