Structure of PDB 4v3u Chain B Binding Site BS05

Receptor Information
>4v3u 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]
CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPVATKDQLF
PLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGA
KHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNL
RSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEIC
IQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFK
DLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYN
ILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSAT
ESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFE
YQPDPWNTHVW
Ligand information
Ligand IDEG8
InChIInChI=1S/C17H20N6/c1(3-15-4-2-8-19-13-15)7-18-9-5-16-6-10-21-17(22-16)23-12-11-20-14-23/h2,4,6,8,10-14,18H,1,3,5,7,9H2
InChIKeyXOWPXRYZDHLBEA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cnc1)CCCNCCc2ccnc(n2)n3ccnc3
CACTVS 3.385C(CNCCc1ccnc(n1)n2ccnc2)Cc3cccnc3
ACDLabs 12.01n1ccc(nc1n2ccnc2)CCNCCCc3cccnc3
FormulaC17 H20 N6
NameN-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}-3-(pyridin-3-yl)propan-1-amine;
N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(pyridin-3-yl)propan-1-amine
ChEMBLCHEMBL3547100
DrugBank
ZINCZINC000263621229
PDB chain4v3u Chain B Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4v3u Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		M341 H342 Q483 P570 V572
Binding residue
(residue number reindexed from 1)		M40 H41 Q173 P260 V262
Annotation score1
Binding affinityMOAD: Ki=0.125uM
BindingDB: Ki=125nM
Enzymatic activity
Catalytic site (original residue number in PDB) C420 R423 W592 E597
Catalytic site (residue number reindexed from 1) C110 R113 W282 E287
Enzyme Commision number 1.14.13.39: nitric-oxide synthase (NADPH).
Gene Ontology
Molecular Function
GO:0004517 nitric-oxide synthase activity
GO:0020037 heme binding
Biological Process
GO:0006809 nitric oxide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4v3u, PDBe:4v3u, PDBj:4v3u
PDBsum4v3u
PubMed25489882
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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