Structure of PDB 7ts3 Chain A Binding Site BS03

Receptor Information
>7ts3 Chain A (length=420) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPED
VATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLK
DTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVK
YATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPA
NVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIR
HPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRD
YCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVT
IVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLN
YRLTPSFEYQPDPWNTHVWK
Ligand information
Ligand IDK7U
InChIInChI=1S/C12H13F2N3/c1-9-5-10(16-11(15)6-9)3-2-4-17-7-12(13,14)8-17/h5-6H,4,7-8H2,1H3,(H2,15,16)
InChIKeyOJUWVNWEQOIPOJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cc1cc(nc(N)c1)C#CCN1CC(F)(F)C1
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1)N)C#CCN2CC(C2)(F)F
CACTVS 3.385Cc1cc(N)nc(c1)C#CCN2CC(F)(F)C2
FormulaC12 H13 F2 N3
Name6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine
ChEMBLCHEMBL5192809
DrugBank
ZINC
PDB chain7ts3 Chain A 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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PDB7ts3 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Resolution2.099 Å
Binding residue
(original residue number in PDB)		P570 V572 F589 S590 W592 E597
Binding residue
(residue number reindexed from 1)		P268 V270 F287 S288 W290 E295
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7ts3, PDBe:7ts3, PDBj:7ts3
PDBsum7ts3
PubMed35772285
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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