Structure of PDB 7ts8 Chain A Binding Site BS03

Receptor Information
>7ts8 Chain A (length=414) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSPEDVATKDQ
LFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIY
GAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKG
NLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTE
ICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEW
FKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSR
YNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHS
ATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPS
FEYQPDPWNTHVWK
Ligand information
Ligand IDKL0
InChIInChI=1S/C11H19N3/c1-9-7-10(13-11(12)8-9)5-4-6-14(2)3/h7-8H,4-6H2,1-3H3,(H2,12,13)
InChIKeyUOGCIQPLIAZGRO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1)N)CCCN(C)C
ACDLabs 12.01Cc1cc(CCCN(C)C)nc(N)c1
CACTVS 3.385CN(C)CCCc1cc(C)cc(N)n1
FormulaC11 H19 N3
Name6-[3-(dimethylamino)propyl]-4-methylpyridin-2-amine
ChEMBLCHEMBL5189279
DrugBank
ZINC
PDB chain7ts8 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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PDB7ts8 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V572 F589 W592 E597
Binding residue
(residue number reindexed from 1)		V264 F281 W284 E289
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:7ts8, PDBe:7ts8, PDBj:7ts8
PDBsum7ts8
PubMed35772285
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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