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BioLiP

Structure of PDB 5fvr Chain A Binding Site BS03

Receptor Information
>5fvr 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 IDH65
InChIInChI=1S/C19H26N4/c1-14-9-18(22-19(20)10-14)4-3-15-11-17(13-21-12-15)16-5-7-23(2)8-6-16/h9-13,16H,3-8H2,1-2H3,(H2,20,22)
InChIKeyUTFTUBTWHNJKBO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cnc2)C3CCN(CC3)C
CACTVS 3.385CN1CCC(CC1)c2cncc(CCc3cc(C)cc(N)n3)c2
FormulaC19 H26 N4
Name4-methyl-6-(2-(5-(1-methylpiperidin-4-yl)pyridin-3-yl)ethyl)pyridin-2-amine
ChEMBLCHEMBL3819551
DrugBank
ZINCZINC000584905610
PDB chain5fvr 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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PDB5fvr Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibition by Optimization of the 2-Aminopyridine-Based Scaffold with a Pyridine Linker.
Resolution1.842 Å
Binding residue
(original residue number in PDB)		Q478 Y562 F584 W587 Y588 E592
Binding residue
(residue number reindexed from 1)		Q169 Y253 F275 W278 Y279 E283
Annotation score1
Binding affinityMOAD: Ki=72nM
BindingDB: Ki=72nM
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:5fvr, PDBe:5fvr, PDBj:5fvr
PDBsum5fvr
PubMed27050842
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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