Structure of PDB 7tsf Chain B Binding Site BS05

Receptor Information
>7tsf 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 IDK8O
InChIInChI=1S/C14H17F2N3/c1-11-9-12(18-13(17)10-11)3-2-6-19-7-4-14(15,16)5-8-19/h9-10H,4-8H2,1H3,(H2,17,18)
InChIKeySHKLMOHQZBDLIM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cc1cc(C#CCN2CCC(F)(F)CC2)nc(N)c1
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1)N)C#CCN2CCC(CC2)(F)F
CACTVS 3.385Cc1cc(N)nc(c1)C#CCN2CCC(F)(F)CC2
FormulaC14 H17 F2 N3
Name6-[3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine
ChEMBLCHEMBL5188800
DrugBank
ZINC
PDB chain7tsf Chain B Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7tsf 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Resolution1.776 Å
Binding residue
(original residue number in PDB)		S477 V567 W587 E592
Binding residue
(residue number reindexed from 1)		S170 V260 W280 E285
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:7tsf, PDBe:7tsf, PDBj:7tsf
PDBsum7tsf
PubMed35772285
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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