Structure of PDB 7ts8 Chain B Binding Site BS05

Receptor Information
>7ts8 Chain B (length=411) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSVATKDQLFP
LAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAK
HAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLR
SAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICI
QQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKD
LGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNI
LEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATE
SFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEY
QPDPWNTHVWK
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 B Residue 802 [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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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)		P570 V572 S590 W592 E597
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:7ts8, PDBe:7ts8, PDBj:7ts8
PDBsum7ts8
PubMed35772285
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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