Structure of PDB 3n2r Chain B Binding Site BS05

Receptor Information
>3n2r 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 IDXJH
InChIInChI=1S/C22H23N3O2/c23-22-11-4-6-17(25-22)12-16-14-24-15-21(16)27-20-10-5-9-19(13-20)26-18-7-2-1-3-8-18/h1-11,13,16,21,24H,12,14-15H2,(H2,23,25)/t16-,21+/m1/s1
InChIKeyMKBQBMWQPUXDQQ-IERDGZPVSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1cccc(C[CH]2CNC[CH]2Oc3cccc(Oc4ccccc4)c3)n1
CACTVS 3.370Nc1cccc(C[C@@H]2CNC[C@@H]2Oc3cccc(Oc4ccccc4)c3)n1
OpenEye OEToolkits 1.7.0c1ccc(cc1)Oc2cccc(c2)O[C@H]3CNC[C@H]3Cc4cccc(n4)N
OpenEye OEToolkits 1.7.0c1ccc(cc1)Oc2cccc(c2)OC3CNCC3Cc4cccc(n4)N
ACDLabs 12.01O(c2cc(Oc1ccccc1)ccc2)C3C(CNC3)Cc4nc(N)ccc4
FormulaC22 H23 N3 O2
Name6-{[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine
ChEMBLCHEMBL1222608
DrugBank
ZINCZINC000058591223
PDB chain3n2r 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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PDB3n2r Structure-based design, synthesis, and biological evaluation of lipophilic-tailed monocationic inhibitors of neuronal nitric oxide synthase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		M336 Q478 V567 W587 E592
Binding residue
(residue number reindexed from 1)		M38 Q171 V260 W280 E285
Annotation score1
Binding affinityMOAD: Ki=3uM
BindingDB: Ki=3000nM
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:3n2r, PDBe:3n2r, PDBj:3n2r
PDBsum3n2r
PubMed20673724
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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