Structure of PDB 3pnh Chain A Binding Site BS03

Receptor Information
>3pnh Chain A (length=404) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPPAEQLLSQ
ARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQ
AWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRS
AITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQ
HGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAAL
GLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNIL
EDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVS
FMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQ
PDPW
Ligand information
Ligand ID8CX
InChIInChI=1S/C21H28F2N4O/c1-14-7-18(27-21(24)8-14)10-16-11-26-13-20(16)28-6-5-25-12-19(23)15-3-2-4-17(22)9-15/h2-4,7-9,16,19-20,25-26H,5-6,10-13H2,1H3,(H2,24,27)/t16-,19+,20+/m1/s1
InChIKeyNOLWAWWUERSXHH-UXPWSPDFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3cccc(c3)F)F
CACTVS 3.370Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNC[CH](F)c3cccc(F)c3)c1
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCNC[C@@H](c3cccc(c3)F)F
CACTVS 3.370Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNC[C@H](F)c3cccc(F)c3)c1
ACDLabs 12.01Fc1cccc(c1)C(F)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
FormulaC21 H28 F2 N4 O
Name6-{[(3R,4R)-4-(2-{[(2R)-2-fluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
ChEMBL
DrugBank
ZINCZINC000049054895
PDB chain3pnh Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pnh Improved Synthesis of Chiral Pyrrolidine Inhibitors and Their Binding Properties to Neuronal Nitric Oxide Synthase.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		L107 Q249 P336 F355 W358 E363 W449 Y477
Binding residue
(residue number reindexed from 1)		L41 Q171 P258 F277 W280 E285 W371 Y399
Annotation score1
Binding affinityMOAD: Ki=19uM
BindingDB: Ki=36000nM
Enzymatic activity
Catalytic site (original residue number in PDB) C186 R189 W358 E363
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
GO:0020037 heme binding
Biological Process
GO:0006809 nitric oxide biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3pnh, PDBe:3pnh, PDBj:3pnh
PDBsum3pnh
PubMed21809851
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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