Structure of PDB 1e3w Chain B Binding Site BS01
Receptor Information
>1e3w Chain B (length=247) Species:
10116
(Rattus norvegicus) [
Search protein sequence
] [
Download receptor structure
] [
Download structure with residue number starting from 1
] [
View receptor structure
]
SVKGLVAVITGGASGLGLSTAKRLVGQGATAVLLDVPNSEGETEAKKLGG
NCIFAPANVTSEKEVQAALTLAKEKFGRIDVAVNCAGIAVAIKTYHEKKN
QVHTLEDFQRVINVNLIGTFNVIRLVAGVMGQNEPDQGGQRGVIINTASV
AAFEGQVGQAAYSASKGGIVGMTLPIARDLAPIGIRVVTIAPGLFATPLL
TFLASQVPFPSRLGDPAEYAHLVQMVIENPFLNGEVIRLDGAIRMQP
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
1e3w Chain B Residue 301 [
Download ligand structure
] [
Download structure with residue number starting from 1
] [
View ligand structure
]
Receptor-Ligand Complex Structure
Global view
Local view
Structure summary
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
PDB
1e3w
Recognition of Structurally Diverse Substrates by Type II 3-Hydroxyacyl-Coa Dehydrogenase (Hadh II) Amyloid-Beta Binding Alcohol Dehydrogenase (Abad)
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
G17 S20 G21 L22 D41 V42 N64 V65 C91 A92 T153 S155 Y168 K172 P198 L200 F201 T203 L205
Binding residue
(residue number reindexed from 1)
G11 S14 G15 L16 D35 V36 N58 V59 C85 A86 T147 S149 Y162 K166 P192 L194 F195 T197 L199
Annotation score
4
Enzymatic activity
Catalytic site (original residue number in PDB)
G21 N121 T153 S155 Y168 K172 F201
Catalytic site (residue number reindexed from 1)
G15 N115 T147 S149 Y162 K166 F195
Enzyme Commision number
1.1.1.159
: 7alpha-hydroxysteroid dehydrogenase.
1.1.1.178
: 3-hydroxy-2-methylbutyryl-CoA dehydrogenase.
1.1.1.239
: 3alpha-(17beta)-hydroxysteroid dehydrogenase (NAD(+)).
1.1.1.35
: 3-hydroxyacyl-CoA dehydrogenase.
1.1.1.53
: 3alpha(or 20beta)-hydroxysteroid dehydrogenase.
1.1.1.62
: 17beta-estradiol 17-dehydrogenase.
Gene Ontology
Molecular Function
GO:0000049
tRNA binding
GO:0001540
amyloid-beta binding
GO:0003857
3-hydroxyacyl-CoA dehydrogenase activity
GO:0004303
estradiol 17-beta-dehydrogenase [NAD(P)+] activity
GO:0005496
steroid binding
GO:0008709
cholate 7-alpha-dehydrogenase activity
GO:0016491
oxidoreductase activity
GO:0018454
acetoacetyl-CoA reductase activity
GO:0030283
testosterone dehydrogenase [NAD(P)+] activity
GO:0030331
nuclear estrogen receptor binding
GO:0042802
identical protein binding
GO:0044594
17-beta-hydroxysteroid dehydrogenase (NAD+) activity
GO:0047015
3-hydroxy-2-methylbutyryl-CoA dehydrogenase activity
GO:0047035
testosterone dehydrogenase (NAD+) activity
GO:0047044
androstan-3-alpha,17-beta-diol dehydrogenase activity
GO:0051287
NAD binding
GO:0106281
chenodeoxycholate 7-alpha-dehydrogenase (NAD+) activity
GO:0106282
isoursodeoxycholate 7-beta-dehydrogenase (NAD+) activity
GO:0106283
ursodeoxycholate 7-beta-dehydrogenase (NAD+) activity
Biological Process
GO:0006550
isoleucine catabolic process
GO:0006631
fatty acid metabolic process
GO:0006635
fatty acid beta-oxidation
GO:0006699
bile acid biosynthetic process
GO:0007005
mitochondrion organization
GO:0008033
tRNA processing
GO:0008202
steroid metabolic process
GO:0008207
C21-steroid hormone metabolic process
GO:0008209
androgen metabolic process
GO:0008210
estrogen metabolic process
GO:0008584
male gonad development
GO:0033327
Leydig cell differentiation
GO:0051289
protein homotetramerization
GO:0062173
brexanolone metabolic process
GO:0070901
mitochondrial tRNA methylation
GO:0097745
mitochondrial tRNA 5'-end processing
GO:1990180
mitochondrial tRNA 3'-end processing
Cellular Component
GO:0005739
mitochondrion
GO:0005783
endoplasmic reticulum
GO:0030678
mitochondrial ribonuclease P complex
GO:0042645
mitochondrial nucleoid
GO:0043527
tRNA methyltransferase complex
View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:1e3w
,
PDBe:1e3w
,
PDBj:1e3w
PDBsum
1e3w
PubMed
11023795
UniProt
O70351
|HCD2_RAT 3-hydroxyacyl-CoA dehydrogenase type-2 (Gene Name=Hsd17b10)
[
Back to BioLiP
]