Structure of PDB 4dxh Chain B Binding Site BS04
Receptor Information
>4dxh Chain B (length=374) Species:
9796
(Equus caballus) [
Search protein sequence
] [
Download receptor structure
] [
Download structure with residue number starting from 1
] [
View receptor structure
]
STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDD
HVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKC
RVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYT
VVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGL
GGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPI
QEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQN
LSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVL
PFEKINEGFDLLRSGESIRTILTF
Ligand information
Ligand ID
ETF
InChI
InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2
InChIKey
RHQDFWAXVIIEBN-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.341
OCC(F)(F)F
ACDLabs 10.04
FC(F)(F)CO
OpenEye OEToolkits 1.5.0
C(C(F)(F)F)O
Formula
C2 H3 F3 O
Name
TRIFLUOROETHANOL
ChEMBL
CHEMBL116675
DrugBank
DB03226
ZINC
ZINC000003860799
PDB chain
4dxh Chain B Residue 378 [
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
4dxh
Atomic-Resolution Structures of Horse Liver Alcohol Dehydrogenase with NAD(+) and Fluoroalcohols Define Strained Michaelis Complexes.
Resolution
1.12 Å
Binding residue
(original residue number in PDB)
S48 H67 F93 C174
Binding residue
(residue number reindexed from 1)
S48 H67 F93 C174
Annotation score
1
Binding affinity
MOAD
: Ki=8.4uM
Enzymatic activity
Catalytic site (original residue number in PDB)
C46 R47 S48 H51 H67 E68 C97 C100 C103 C111 D115 C174 T178 R369
Catalytic site (residue number reindexed from 1)
C46 R47 S48 H51 H67 E68 C97 C100 C103 C111 D115 C174 T178 R369
Enzyme Commision number
1.1.1.1
: alcohol dehydrogenase.
Gene Ontology
Molecular Function
GO:0004022
alcohol dehydrogenase (NAD+) activity
GO:0004745
all-trans-retinol dehydrogenase (NAD+) activity
GO:0008270
zinc ion binding
GO:0016491
oxidoreductase activity
GO:0046872
metal ion binding
Biological Process
GO:0042572
retinol metabolic process
GO:0042573
retinoic acid metabolic process
Cellular Component
GO:0005737
cytoplasm
GO:0005829
cytosol
View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:4dxh
,
PDBe:4dxh
,
PDBj:4dxh
PDBsum
4dxh
PubMed
22531044
UniProt
P00327
|ADH1E_HORSE Alcohol dehydrogenase E chain
[
Back to BioLiP
]