Structure of PDB 5fw0 Chain B Binding Site BS05

Receptor Information
>5fw0 Chain B (length=411) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPL
AKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKH
AWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRS
AITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDL
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNIL
EEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVWKG
Ligand information
Ligand IDW30
InChIInChI=1S/C17H24N4O/c1-13-8-15(20-17(18)9-13)5-4-14-10-16(12-19-11-14)21(2)6-7-22-3/h8-12H,4-7H2,1-3H3,(H2,18,20)
InChIKeyPDIACSYIIWCGFI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cnc2)N(C)CCOC
FormulaC17 H24 N4 O
Name6-(2-(5-((2-methoxyethyl)(methyl)amino)pyridin-3-yl)ethyl)-4-methylpyridin-2-amine
ChEMBLCHEMBL3818649
DrugBank
ZINCZINC000584905749
PDB chain5fw0 Chain B Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fw0 Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibition by Optimization of the 2-Aminopyridine-Based Scaffold with a Pyridine Linker.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q478 P565 N569 W587 E592 W678
Binding residue
(residue number reindexed from 1)		Q171 P258 N262 W280 E285 W371
Annotation score1
Binding affinityMOAD: Ki=1768nM
BindingDB: Ki=1768nM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5fw0, PDBe:5fw0, PDBj:5fw0
PDBsum5fw0
PubMed27050842
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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