Structure of PDB 3n61 Chain A Binding Site BS02

Receptor Information
>3n61 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]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIVLPTKDQLFPLAK
EFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAW
RNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAI
TIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQG
WKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGL
KWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRNYCDNSRYNILEE
VAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFI
KHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPD
PWNTHVW
Ligand information
Ligand IDXFJ
InChIInChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)
InChIKeyKZHFSPGMRFCRCE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)CCc2cc(cnc2)CCc3cc(cc(n3)N)C
CACTVS 3.370Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1
ACDLabs 12.01n1c(N)cc(cc1CCc2cc(cnc2)CCc3nc(N)cc(c3)C)C
FormulaC21 H25 N5
Name6,6'-(pyridine-3,5-diyldiethane-2,1-diyl)bis(4-methylpyridin-2-amine)
ChEMBLCHEMBL1615288
DrugBank
ZINCZINC000064744247
PDB chain3n61 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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PDB3n61 Role of zinc in isoform-selective inhibitor binding to neuronal nitric oxide synthase .
Resolution1.95 Å
Binding residue
(original residue number in PDB)		P565 V567 F584 W587 E592
Binding residue
(residue number reindexed from 1)		P256 V258 F275 W278 E283
Annotation score1
Binding affinityBindingDB: Ki=25nM
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
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Biological Process
External links
PDB RCSB:3n61, PDBe:3n61, PDBj:3n61
PDBsum3n61
PubMed21138269
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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