Structure of PDB 1p1r Chain C Binding Site BS05
Receptor Information
>1p1r Chain C (length=374) Species:
9796
(Equus caballus) [
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STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDD
HVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKC
RVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYT
VVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGL
GGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPI
QEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQN
LSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVL
PFEKINEGFDLLRSGESIRTILTF
Ligand information
Ligand ID
NMH
InChI
InChI=1S/C8H17NO/c1-3-4-5-6-8(2)9-7-10/h7-8H,3-6H2,1-2H3,(H,9,10)/t8-/m1/s1
InChIKey
GFVRKPKAQHTAQK-MRVPVSSYSA-N
SMILES
Software
SMILES
CACTVS 3.341
CCCCC[CH](C)NC=O
CACTVS 3.341
OpenEye OEToolkits 1.5.0
CCCCC[C@@H](C)NC=O
ACDLabs 10.04
O=CNC(CCCCC)C
OpenEye OEToolkits 1.5.0
CCCCCC(C)NC=O
Formula
C8 H17 N O
Name
(R)-N-(1-METHYL-HEXYL)-FORMAMIDE
ChEMBL
DrugBank
ZINC
PDB chain
1p1r Chain D Residue 378 [
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Receptor-Ligand Complex Structure
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PDB
1p1r
Formamides mimic aldehydes and inhibit liver alcohol dehydrogenases and ethanol metabolism
Resolution
1.57 Å
Binding residue
(original residue number in PDB)
M306 L309
Binding residue
(residue number reindexed from 1)
M306 L309
Annotation score
1
Binding affinity
MOAD
: Ki=15uM
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
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Biological Process
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Cellular Component
External links
PDB
RCSB:1p1r
,
PDBe:1p1r
,
PDBj:1p1r
PDBsum
1p1r
PubMed
12855684
UniProt
P00327
|ADH1E_HORSE Alcohol dehydrogenase E chain
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