Structure of PDB 3jwx Chain B Binding Site BS05

Receptor Information
>3jwx Chain B (length=401) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPAEQLLSQARD
FINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWR
NAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAIT
VFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGW
TPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLR
WYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDV
AVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVSFMK
HLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQPDP
W
Ligand information
Ligand IDJI5
InChIInChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m1/s1
InChIKeyPUOKPLCASUFBAN-XLIONFOSSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Cc1cc(N)nc(C[CH]2CNC[CH]2NCCNCCc3cccc(F)c3)c1
ACDLabs 11.02Fc1cccc(c1)CCNCCNC2C(CNC2)Cc3nc(N)cc(c3)C
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2NCCNCCc3cccc(c3)F
CACTVS 3.352Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc3cccc(F)c3)c1
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)CC2CNCC2NCCNCCc3cccc(c3)F
FormulaC21 H30 F N5
NameN-{(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine;
N1-{(3'R,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride
ChEMBLCHEMBL594682
DrugBank
ZINCZINC000040943285
PDB chain3jwx 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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PDB3jwx Unexpected binding modes of nitric oxide synthase inhibitors effective in the prevention of a cerebral palsy phenotype in an animal model.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V106 L107 P336 W358 E363 Y477
Binding residue
(residue number reindexed from 1)		V38 L39 P255 W277 E282 Y396
Annotation score1
Binding affinityMOAD: Ki=20300nM
BindingDB: Ki=28000nM
Enzymatic activity
Catalytic site (original residue number in PDB) C186 R189 W358 E363
Catalytic site (residue number reindexed from 1) C105 R108 W277 E282
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:3jwx, PDBe:3jwx, PDBj:3jwx
PDBsum3jwx
PubMed20337441
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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