Structure of PDB 3n5y Chain A Binding Site BS03

Receptor Information
>3n5y Chain A (length=407) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAK
EFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAW
RNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAI
TIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQG
WKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGL
KWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEE
VAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFI
KHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPD
PWNTHVW
Ligand information
Ligand IDXFL
InChIInChI=1S/C21H25N5/c1-14-10-18(25-20(22)12-14)8-6-16-4-3-5-17(24-16)7-9-19-11-15(2)13-21(23)26-19/h3-5,10-13H,6-9H2,1-2H3,(H2,22,25)(H2,23,26)
InChIKeyNHAXZADCONDMKK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)n2)c1
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)CCc2cccc(n2)CCc3cc(cc(n3)N)C
ACDLabs 12.01n1c(N)cc(cc1CCc2nc(ccc2)CCc3nc(N)cc(c3)C)C
FormulaC21 H25 N5
Name6,6'-(pyridine-2,6-diyldiethane-2,1-diyl)bis(4-methylpyridin-2-amine)
ChEMBLCHEMBL1615290
DrugBank
ZINCZINC000064744251
PDB chain3n5y Chain A Residue 800 [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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PDB3n5y Role of zinc in isoform-selective inhibitor binding to neuronal nitric oxide synthase .
Resolution2.05 Å
Binding residue
(original residue number in PDB)		M336 P565 V567 F584 S585 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		M38 P256 V258 F275 S276 W278 E283 Y397
Annotation score1
Binding affinityMOAD: Ki=99nM
BindingDB: Ki=99nM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C106 R109 W278 E283
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3n5y, PDBe:3n5y, PDBj:3n5y
PDBsum3n5y
PubMed21138269
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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