Structure of PDB 1o9j Chain A Binding Site BS01

Receptor Information
>1o9j Chain A (length=494) Species: 28737 (Elephantulus edwardii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLPAPLTNIKIQHTKLFINNEWHESVSGKTFPVFNPATEEKICEVEEADK
EDVDKAVKAAREAFQMGSPWRTMDASERGQLIYKLADLIERDRLLLATLE
SINAGKVFASAYLMDLDYCIKALRYCAGWADKIQGRTIPVDGEFFSYTRH
EPIGVCGLIFPWNAPMILLACKIGPALCCGNTVIVKPAEQTPLTALHVAS
LIKEAGFPPGVVNIVPGYGPTAGAAISSHMDVDKVAFTGSTEVGKMIQEA
AAKSNLKRVTLELGAKNPCIVFADADLDSAVEFAHQGVFTNQGQSCIAAS
KLFVEEAIYDEFVQRSVERAKKYVFGNPLTPGVNHGPQINKAQHNKIMEL
IESGKKEGAKLECGGGPWGNKGYFIQPTVFSNVTDDMRIAKEEIFGPVQQ
IMKFKSLDEVIKRANNTYYGLVAGVFTKDLDKAVTVSSALQAGTVWVNCY
LAASAQSPAGGFKMSGHGREMGEYGIHEYTEVKTVTMKISEKNS
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 chain1o9j Chain A Residue 1501 [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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PDB1o9j Crystal Structure of Eta-Crystallin: Adaptation of a Class 1 Aldehyde Dehydrogenase for a New Role in the Eye Lens
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I165 F166 P167 W168 N169 K192 E195 G225 G229 F243 T244 G245 S246 V249 E268 L269 C302 E399 F401 L427
Binding residue
(residue number reindexed from 1)		I159 F160 P161 W162 N163 K186 E189 G219 G223 F237 T238 G239 S240 V243 E262 L263 C296 E393 F395 L421
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N169 K192 E268 C302 E399 E476
Catalytic site (residue number reindexed from 1) N163 K186 E262 C296 E393 E470
Enzyme Commision number 1.2.1.3: aldehyde dehydrogenase (NAD(+)).
Gene Ontology
Molecular Function
GO:0001758 retinal dehydrogenase activity
GO:0004029 aldehyde dehydrogenase (NAD+) activity
GO:0005198 structural molecule activity
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0018479 benzaldehyde dehydrogenase (NAD+) activity
GO:0042802 identical protein binding
GO:0051287 NAD binding
Biological Process
GO:0006068 ethanol catabolic process
GO:0042574 retinal metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1o9j, PDBe:1o9j, PDBj:1o9j
PDBsum1o9j
PubMed12693930
UniProtQ28399|ALDH1_ELEED Aldehyde dehydrogenase, cytosolic 1 (Gene Name=ALDH1)

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