Structure of PDB 4d32 Chain B Binding Site BS04

Receptor Information
>4d32 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 ID7F5
InChIInChI=1S/C19H22FN5/c1-15-13-22-14-25(15)19-23-11-8-18(24-19)7-10-21-9-3-5-16-4-2-6-17(20)12-16/h2,4,6,8,11-14,21H,3,5,7,9-10H2,1H3
InChIKeyXNNXUOKGLOGLRV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cncn1c2nccc(n2)CCNCCCc3cccc(c3)F
CACTVS 3.385Cc1cncn1c2nccc(CCNCCCc3cccc(F)c3)n2
ACDLabs 12.01Fc1cccc(c1)CCCNCCc2nc(ncc2)n3c(cnc3)C
FormulaC19 H22 F N5
Name3-(3-fluorophenyl)-N-{2-[2-(5-methyl-1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine
ChEMBLCHEMBL3547160
DrugBank
ZINCZINC000263621227
PDB chain4d32 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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PDB4d32 Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
Resolution2.103 Å
Binding residue
(original residue number in PDB)		M336 L337 Q478 P565 A566 V567 Y706
Binding residue
(residue number reindexed from 1)		M38 L39 Q171 P258 A259 V260 Y399
Annotation score1
Binding affinityMOAD: Ki=0.06uM
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:4d32, PDBe:4d32, PDBj:4d32
PDBsum4d32
PubMed25489882
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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