Structure of PDB 7tse Chain A Binding Site BS03

Receptor Information
>7tse Chain A (length=411) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSVATKDQLFP
LAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAK
HAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLR
SAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICI
QQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKD
LGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNI
LEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATE
SFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEY
QPDPWNTHVWK
Ligand information
Ligand IDK8F
InChIInChI=1S/C12H17F2N3/c1-9-5-10(16-11(15)6-9)3-2-4-17-7-12(13,14)8-17/h5-6H,2-4,7-8H2,1H3,(H2,15,16)
InChIKeyVXUPTLRCBSMECG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(N)nc(CCCN2CC(F)(F)C2)c1
ACDLabs 12.01Cc1cc(nc(N)c1)CCCN1CC(F)(F)C1
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1)N)CCCN2CC(C2)(F)F
FormulaC12 H17 F2 N3
Name6-[3-(3,3-difluoroazetidin-1-yl)propyl]-4-methylpyridin-2-amine
ChEMBLCHEMBL5204779
DrugBank
ZINC
PDB chain7tse 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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PDB7tse 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		P565 V567 S585 W587 E592
Binding residue
(residue number reindexed from 1)		P259 V261 S279 W281 E286
Annotation score1
Enzymatic activity
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:7tse, PDBe:7tse, PDBj:7tse
PDBsum7tse
PubMed35772285
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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