Structure of PDB 3nlf Chain A Binding Site BS03

Receptor Information
>3nlf 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 IDJRS
InChIInChI=1S/C21H29FN4O/c1-15-9-19(26-21(23)10-15)12-17-13-25-14-20(17)27-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-25H,5-8,12-14H2,1H3,(H2,23,26)/t17-,20-/m0/s1
InChIKeyNESZTSPBRDBHCW-PXNSSMCTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)CC2CNCC2OCCNCCc3cccc(c3)F
ACDLabs 12.01Fc1cccc(c1)CCNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)C[C@H]2CNC[C@@H]2OCCNCCc3cccc(c3)F
CACTVS 3.370Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCCc3cccc(F)c3)c1
CACTVS 3.370Cc1cc(N)nc(C[C@H]2CNC[C@@H]2OCCNCCc3cccc(F)c3)c1
FormulaC21 H29 F N4 O
Name6-{[(3S,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
ChEMBLCHEMBL1233765
DrugBank
ZINCZINC000040977389
PDB chain3nlf 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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PDB3nlf Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives.
Resolution2.32 Å
Binding residue
(original residue number in PDB)		F355 W358 E363
Binding residue
(residue number reindexed from 1)		F277 W280 E285
Annotation score1
Binding affinityMOAD: Ki=18.78uM
BindingDB: Ki=36190000nM
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
Biological Process
GO:0006809 nitric oxide biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3nlf, PDBe:3nlf, PDBj:3nlf
PDBsum3nlf
PubMed20958055
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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