Structure of PDB 5uo5 Chain A Binding Site BS03

Receptor Information
>5uo5 Chain A (length=415) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPPEDVATKD
QLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELI
YGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNK
GNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFT
EICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFE
WFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNS
RYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHH
SATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTP
SFEYQPDPWNTHVWK
Ligand information
Ligand IDM4R
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-/m1/s1
InChIKeyPUGNZMCPLRURSU-OAHLLOKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CC(C)NC)N
CACTVS 3.385CN[C@H](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[CH](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-[(2R)-2-(methylamino)propyl]benzonitrile
ChEMBLCHEMBL4084387
DrugBank
ZINC
PDB chain5uo5 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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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)		P570 V572 N574 M575 F589 W592 E597 Y711
Binding residue
(residue number reindexed from 1)		P263 V265 N267 M268 F282 W285 E290 Y404
Annotation score1
Binding affinityMOAD: Ki=0.074uM
Enzymatic activity
Catalytic site (original residue number in PDB) C420 R423 W592 E597
Catalytic site (residue number reindexed from 1) C113 R116 W285 E290
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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