Structure of PDB 7tsc Chain A Binding Site BS03

Receptor Information
>7tsc 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 IDKMR
InChIInChI=1S/C14H24N4/c1-12-10-13(16-14(15)11-12)4-3-5-18-8-6-17(2)7-9-18/h10-11H,3-9H2,1-2H3,(H2,15,16)
InChIKeySJKIQNSRANOUEL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cc1cc(CCCN2CCN(C)CC2)nc(N)c1
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1)N)CCCN2CCN(CC2)C
CACTVS 3.385CN1CCN(CCCc2cc(C)cc(N)n2)CC1
FormulaC14 H24 N4
Name4-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine
ChEMBLCHEMBL5204256
DrugBank
ZINC
PDB chain7tsc 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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PDB7tsc 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Resolution1.7959 Å
Binding residue
(original residue number in PDB)		P565 V567 F584 W587 E592 W678
Binding residue
(residue number reindexed from 1)		P259 V261 F278 W281 E286 W372
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:7tsc, PDBe:7tsc, PDBj:7tsc
PDBsum7tsc
PubMed35772285
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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