Structure of PDB 1bi9 Chain A Binding Site BS01
Receptor Information
>1bi9 Chain A (length=478) Species:
10116
(Rattus norvegicus) [
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MASLQLLPSPTPNLEIKYTKIFINNEWQNSESGRVFPVCNPATGEQVCEV
QEADKVDIDKAVQAARLAFSLGSVWRRMDASERGRLLDKLADLVERDRAT
LATMESLNGGKPFLQAFYIDLQGVIKTLRYYAGWADKIHGMTIPVDGDYF
TFTRHEPIGVCGQIIPWNFPLLMFTWKIAPALCCGNTVVIKPAEQTPLSA
LYMGALIKEAGFPPGVVNILPGYGPTAGAAIASHIGIDKIAFTGSTEVGK
LIQEAAGRSNLKRVTLELGGKSPNIIFADADLDYAVEQAHQGVFFNQGQC
CTAGSRIFVEESIYEEFVKRSVERAKRRIVGSPFDPTTEQGPQIDKKQYN
KILELIQSGVAEGAKLECGGKGLGRKGFFIEPTVFSNVTDDMRIAKEEIF
GPVQEILRFKTMDEVIERANNSDFGLVAAVFTNDINKALMVSSAMQAGTV
WINCYGEFGLREYSEVKTVTVKIPQKNS
Ligand information
Ligand ID
NAD
InChI
InChI=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
InChIKey
BAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
Software
SMILES
CACTVS 3.341
NC(=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 1.5.0
c1cc(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 3.341
NC(=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 1.5.0
c1cc(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
Formula
C21 H27 N7 O14 P2
Name
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBL
CHEMBL1234613
DrugBank
DB14128
ZINC
PDB chain
1bi9 Chain A Residue 701 [
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Receptor-Ligand Complex Structure
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PDB
1bi9
The structure of retinal dehydrogenase type II at 2.7 A resolution: implications for retinal specificity.
Resolution
2.7 Å
Binding residue
(original residue number in PDB)
I165 I166 W168 K192 A194 E195 G225 G229 A230 F243 S246 V249
Binding residue
(residue number reindexed from 1)
I164 I165 W167 K191 A193 E194 G224 G228 A229 F242 S245 V248
Annotation score
4
Enzymatic activity
Catalytic site (original residue number in PDB)
N169 K192 E268 C302 E399
Catalytic site (residue number reindexed from 1)
N168 K191 E267 C301 E398
Enzyme Commision number
1.2.1.36
: retinal dehydrogenase.
Gene Ontology
Molecular Function
GO:0001758
retinal dehydrogenase activity
GO:0004028
3-chloroallyl aldehyde dehydrogenase activity
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:0016918
retinal binding
Biological Process
GO:0001568
blood vessel development
GO:0001822
kidney development
GO:0001889
liver development
GO:0002138
retinoic acid biosynthetic process
GO:0003007
heart morphogenesis
GO:0006629
lipid metabolic process
GO:0007494
midgut development
GO:0008283
cell population proliferation
GO:0008284
positive regulation of cell population proliferation
GO:0008285
negative regulation of cell population proliferation
GO:0009855
determination of bilateral symmetry
GO:0009952
anterior/posterior pattern specification
GO:0009954
proximal/distal pattern formation
GO:0010628
positive regulation of gene expression
GO:0014032
neural crest cell development
GO:0016331
morphogenesis of embryonic epithelium
GO:0021915
neural tube development
GO:0021983
pituitary gland development
GO:0030182
neuron differentiation
GO:0030324
lung development
GO:0030326
embryonic limb morphogenesis
GO:0030900
forebrain development
GO:0030902
hindbrain development
GO:0031016
pancreas development
GO:0031076
embryonic camera-type eye development
GO:0032355
response to estradiol
GO:0032526
response to retinoic acid
GO:0033189
response to vitamin A
GO:0034097
response to cytokine
GO:0035115
embryonic forelimb morphogenesis
GO:0035799
ureter maturation
GO:0042572
retinol metabolic process
GO:0042573
retinoic acid metabolic process
GO:0042574
retinal metabolic process
GO:0042904
9-cis-retinoic acid biosynthetic process
GO:0043010
camera-type eye development
GO:0043065
positive regulation of apoptotic process
GO:0048384
retinoic acid receptor signaling pathway
GO:0048566
embryonic digestive tract development
GO:0048738
cardiac muscle tissue development
GO:0051289
protein homotetramerization
GO:0060324
face development
GO:0071300
cellular response to retinoic acid
GO:1905562
regulation of vascular endothelial cell proliferation
Cellular Component
GO:0005737
cytoplasm
GO:0048471
perinuclear region of cytoplasm
View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:1bi9
,
PDBe:1bi9
,
PDBj:1bi9
PDBsum
1bi9
PubMed
10320326
UniProt
Q63639
|AL1A2_RAT Retinal dehydrogenase 2 (Gene Name=Aldh1a2)
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