Structure of PDB 6pn0 Chain A Binding Site BS03
Receptor Information
>6pn0 Chain A (length=418) Species:
10116
(Rattus norvegicus) [
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RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDV
RTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKD
TELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKY
ATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPAN
VQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRH
PKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDY
CDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTI
VDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNY
RLTPSFEYQPDPWNTHVW
Ligand information
Ligand ID
OSJ
InChI
InChI=1S/C19H21N3O/c1-3-23-18-7-5-13(9-15(18)11-20)14-4-6-16-12(2)8-19(21)22-17(16)10-14/h4-10H,3,11,20H2,1-2H3,(H2,21,22)
InChIKey
AGWWSGQCTLAMKS-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.385
CCOc1ccc(cc1CN)c2ccc3c(C)cc(N)nc3c2
ACDLabs 12.01
NCc1cc(ccc1OCC)c2ccc3c(c2)nc(cc3C)N
OpenEye OEToolkits 2.0.7
CCOc1ccc(cc1CN)c2ccc3c(cc(nc3c2)N)C
Formula
C19 H21 N3 O
Name
7-[3-(aminomethyl)-4-ethoxyphenyl]-4-methylquinolin-2-amine
ChEMBL
CHEMBL4464663
DrugBank
ZINC
PDB chain
6pn0 Chain A Residue 803 [
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Receptor-Ligand Complex Structure
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PDB
6pn0
First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
Resolution
2.229 Å
Binding residue
(original residue number in PDB)
V567 F584 W587 E592 W678
Binding residue
(residue number reindexed from 1)
V269 F286 W289 E294 W380
Annotation score
1
Binding affinity
MOAD
: Ki=0.058uM
BindingDB: Ki=58nM
Enzymatic activity
Catalytic site (original residue number in PDB)
C415 R418 W587 E592
Catalytic site (residue number reindexed from 1)
C117 R120 W289 E294
Enzyme Commision number
1.14.13.39
: nitric-oxide synthase (NADPH).
Gene Ontology
Molecular Function
GO:0004517
nitric-oxide synthase activity
Biological Process
GO:0006809
nitric oxide biosynthetic process
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:6pn0
,
PDBe:6pn0
,
PDBj:6pn0
PDBsum
6pn0
PubMed
32302123
UniProt
P29476
|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)
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