Structure of PDB 5fvp Chain A Binding Site BS03

Receptor Information
>5fvp Chain A (length=407) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAK
EFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAW
RNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAI
TIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQG
WKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGL
KWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEE
VAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFI
KHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPD
PWNTHVW
Ligand information
Ligand IDWOS
InChIInChI=1S/C17H22N4O/c1-13-8-15(20-17(18)9-13)3-2-14-10-16(12-19-11-14)21-4-6-22-7-5-21/h8-12H,2-7H2,1H3,(H2,18,20)
InChIKeyILLMLHPSAJJCTB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cnc2)N3CCOCC3
CACTVS 3.385Cc1cc(N)nc(CCc2cncc(c2)N3CCOCC3)c1
FormulaC17 H22 N4 O
Name4-methyl-6-[2-(5-morpholin-4-ylpyridin-3-yl)ethyl]pyridin-2-amine
ChEMBLCHEMBL3819644
DrugBank
ZINCZINC000584905738
PDB chain5fvp Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fvp Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibition by Optimization of the 2-Aminopyridine-Based Scaffold with a Pyridine Linker.
Resolution2.099 Å
Binding residue
(original residue number in PDB)		V567 N569 S585 W587 E592
Binding residue
(residue number reindexed from 1)		V258 N260 S276 W278 E283
Annotation score1
Binding affinityMOAD: Ki=547nM
BindingDB: Ki=547nM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C106 R109 W278 E283
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:5fvp, PDBe:5fvp, PDBj:5fvp
PDBsum5fvp
PubMed27050842
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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