Structure of PDB 4v3z Chain B Binding Site BS05

Receptor Information
>4v3z Chain B (length=411) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPL
AKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKH
AWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRS
AITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDL
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNIL
EEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVWKG
Ligand information
Ligand ID9HL
InChIInChI=1S/C19H20FN5/c20-16-3-1-2-14(10-16)18-11-15(18)12-21-6-4-17-5-7-23-19(24-17)25-9-8-22-13-25/h1-3,5,7-10,13,15,18,21H,4,6,11-12H2/t15-,18-/m0/s1
InChIKeyGLFSJKKKONEYJI-YJBOKZPZSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1cccc(c1)C2CC2CNCCc3nc(ncc3)n4ccnc4
CACTVS 3.385Fc1cccc(c1)[C@@H]2C[C@H]2CNCCc3ccnc(n3)n4ccnc4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)[C@@H]2C[C@H]2CNCCc3ccnc(n3)n4ccnc4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)C2CC2CNCCc3ccnc(n3)n4ccnc4
CACTVS 3.385Fc1cccc(c1)[CH]2C[CH]2CNCCc3ccnc(n3)n4ccnc4
FormulaC19 H20 F N5
NameN-{[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methyl}-2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethanamine;
2-(2-(1H-IMIDAZOL-1-YL)PYRIMIDIN-4-YL)-N-(2-(3-FLUOROPHENYL)CYCLOPROPYLMETHYL)ETHAN-1-AMINE
ChEMBL
DrugBank
ZINCZINC000263620465
PDB chain4v3z 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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PDB4v3z Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
Resolution2.052 Å
Binding residue
(original residue number in PDB)		M336 Q478 P565 V567
Binding residue
(residue number reindexed from 1)		M38 Q171 P258 V260
Annotation score1
Binding affinityMOAD: Ki=0.056uM
BindingDB: Ki=56.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C108 R111 W280 E285
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:4v3z, PDBe:4v3z, PDBj:4v3z
PDBsum4v3z
PubMed25489882
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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