Structure of PDB 5fvo Chain A Binding Site BS03

Receptor Information
>5fvo Chain A (length=411) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLF
PLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGA
KHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNL
RSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEIC
IQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFK
DLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYN
ILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSAT
ESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFE
YQPDPWNTHVW
Ligand information
Ligand IDD8H
InChIInChI=1S/C17H24N4O/c1-13-8-15(21-17(18)9-13)5-4-14-10-16(12-19-11-14)20-6-3-7-22-2/h8-12,20H,3-7H2,1-2H3,(H2,18,21)
InChIKeyDFYOVMPZILDHIP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cnc2)NCCCOC
CACTVS 3.385COCCCNc1cncc(CCc2cc(C)cc(N)n2)c1
FormulaC17 H24 N4 O
Name6-(2-(5-(3-methoxypropylamino)pyridin-3-yl)ethyl)-4-methylpyridin-2-amine
ChEMBLCHEMBL3819582
DrugBank
ZINCZINC000584905524
PDB chain5fvo 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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PDB5fvo Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibition by Optimization of the 2-Aminopyridine-Based Scaffold with a Pyridine Linker.
Resolution2.12 Å
Binding residue
(original residue number in PDB)		M336 P565 V567 F584 S585 E592
Binding residue
(residue number reindexed from 1)		M40 P260 V262 F279 S280 E287
Annotation score1
Binding affinityBindingDB: Ki=558nM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C110 R113 W282 E287
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:5fvo, PDBe:5fvo, PDBj:5fvo
PDBsum5fvo
PubMed27050842
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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