Structure of PDB 5uo5 Chain B Binding Site BS06

Receptor Information
>5uo5 Chain B (length=410) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSATKDQLFPL
AKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKH
AWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRS
AITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDL
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNIL
EEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVWK
Ligand information
Ligand ID8FD
InChIInChI=1S/C22H24N4O/c1-14-6-22(24)26-21-11-16(4-5-20(14)21)13-27-19-9-17(7-15(2)25-3)8-18(10-19)12-23/h4-6,8-11,15,25H,7,13H2,1-3H3,(H2,24,26)/t15-/m0/s1
InChIKeyPUGNZMCPLRURSU-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CC(C)NC)N
CACTVS 3.385CN[CH](C)Cc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N
OpenEye OEToolkits 2.0.6Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)C[C@H](C)NC)N
CACTVS 3.385CN[C@@H](C)Cc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N
ACDLabs 12.01N#Cc1cc(CC(NC)C)cc(c1)OCc2cc3c(cc2)c(cc(N)n3)C
FormulaC22 H24 N4 O
Name3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2S)-2-(methylamino)propyl]benzonitrile
ChEMBLCHEMBL4105240
DrugBank
ZINC
PDB chain5uo5 Chain B Residue 804 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5uo5 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.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V572 N574 M575 W592 E597 Y711
Binding residue
(residue number reindexed from 1)		V260 N262 M263 W280 E285 Y399
Annotation score1
Binding affinityMOAD: Ki=0.074uM
BindingDB: Ki=74nM
Enzymatic activity
Catalytic site (original residue number in PDB) C420 R423 W592 E597
Catalytic site (residue number reindexed from 1) C108 R111 W280 E285
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:5uo5, PDBe:5uo5, PDBj:5uo5
PDBsum5uo5
PubMed28422508
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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