Structure of PDB 7ts5 Chain B Binding Site BS05

Receptor Information
>7ts5 Chain B (length=413) 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
QPDPWNTHVWKLV
Ligand information
Ligand IDK9C
InChIInChI=1S/C10H13N3/c1-8-6-9(4-3-5-12-2)13-10(11)7-8/h6-7,12H,5H2,1-2H3,(H2,11,13)
InChIKeyNNABKXZKYMQGRR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cc1cc(C#CCNC)nc(N)c1
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1)N)C#CCNC
CACTVS 3.385CNCC#Cc1cc(C)cc(N)n1
FormulaC10 H13 N3
Name4-methyl-6-[3-(methylamino)prop-1-yn-1-yl]pyridin-2-amine
ChEMBLCHEMBL5176637
DrugBank
ZINC
PDB chain7ts5 Chain B Residue 804 [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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PDB7ts5 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		V572 F589 W592 E597
Binding residue
(residue number reindexed from 1)		V261 F278 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:7ts5, PDBe:7ts5, PDBj:7ts5
PDBsum7ts5
PubMed35772285
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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