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Structure of PDB 3n5x Chain B Binding Site BS05

Receptor Information
>3n5x 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 IDXFK
InChIInChI=1S/C21H25N5/c1-14-7-19(26-20(22)8-14)6-5-18-10-17(12-24-13-18)4-3-16-9-15(2)25-21(23)11-16/h7-13H,3-6H2,1-2H3,(H2,22,26)(H2,23,25)
InChIKeyRDXKSGCNYFTVRW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cc(N)nc(CCc2cncc(CCc3cc(C)nc(N)c3)c2)c1
ACDLabs 12.01n1c(cc(cc1N)CCc2cc(cnc2)CCc3nc(N)cc(c3)C)C
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)CCc2cc(cnc2)CCc3cc(nc(c3)N)C
FormulaC21 H25 N5
Name6-(2-{5-[2-(2-amino-6-methylpyridin-4-yl)ethyl]pyridin-3-yl}ethyl)-4-methylpyridin-2-amine
ChEMBLCHEMBL1615289
DrugBank
ZINCZINC000064744249
PDB chain3n5x Chain B Residue 805 [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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PDB3n5x Role of zinc in isoform-selective inhibitor binding to neuronal nitric oxide synthase .
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R596 D600 V677 W678
Binding residue
(residue number reindexed from 1)		R289 D293 V370 W371
Annotation score1
Binding affinityMOAD: Ki=103nM
BindingDB: Ki=103nM
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:3n5x, PDBe:3n5x, PDBj:3n5x
PDBsum3n5x
PubMed21138269
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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