Structure of PDB 5uo1 Chain A Binding Site BS03

Receptor Information
>5uo1 Chain A (length=413) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPDVATKDQL
FPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYG
AKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGN
LRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEI
CIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWF
KDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRY
NILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSA
TESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSF
EYQPDPWNTHVWK
Ligand information
Ligand ID8EV
InChIInChI=1S/C19H18N4O/c1-22-11-15-6-14(10-20)7-17(8-15)24-12-13-2-3-16-4-5-19(21)23-18(16)9-13/h2-9,22H,11-12H2,1H3,(H2,21,23)
InChIKeyQYHMAWINXHLCMX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c31nc(ccc1ccc(COc2cc(cc(CNC)c2)C#N)c3)N
OpenEye OEToolkits 2.0.6CNCc1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)C#N
CACTVS 3.385CNCc1cc(OCc2ccc3ccc(N)nc3c2)cc(c1)C#N
FormulaC19 H18 N4 O
Name3-[(2-aminoquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile
ChEMBLCHEMBL4116969
DrugBank
ZINC
PDB chain5uo1 Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5uo1 Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V572 N574 W592 E597 Y711
Binding residue
(residue number reindexed from 1)		V263 N265 W283 E288 Y402
Annotation score1
Binding affinityMOAD: Ki=0.036uM
Enzymatic activity
Catalytic site (original residue number in PDB) C420 R423 W592 E597
Catalytic site (residue number reindexed from 1) C111 R114 W283 E288
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
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Biological Process
External links
PDB RCSB:5uo1, PDBe:5uo1, PDBj:5uo1
PDBsum5uo1
PubMed28422508
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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