Structure of PDB 4cx1 Chain B Binding Site BS04

Receptor Information
>4cx1 Chain B (length=404) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKPAEQLLSQ
ARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQ
AWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRS
AITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQ
HGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAAL
GLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNIL
EDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVS
FMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQ
PDPW
Ligand information
Ligand IDHW9
InChIInChI=1S/C22H32N4O/c1-16-7-8-25-19(10-16)6-4-3-5-9-27-21-15-24-14-18(21)13-20-11-17(2)12-22(23)26-20/h7-8,10-12,18,21,24H,3-6,9,13-15H2,1-2H3,(H2,23,26)/t18-,21+/m1/s1
InChIKeyZWYPXJQSZOXLSP-NQIIRXRSSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O(CCCCCc1nccc(c1)C)C2C(CNC2)Cc3nc(N)cc(c3)C
OpenEye OEToolkits 1.7.6Cc1ccnc(c1)CCCCCOC2CNCC2Cc3cc(cc(n3)N)C
CACTVS 3.370Cc1ccnc(CCCCCO[C@H]2CNC[C@H]2Cc3cc(C)cc(N)n3)c1
OpenEye OEToolkits 1.7.6Cc1ccnc(c1)CCCCCO[C@H]2CNC[C@H]2Cc3cc(cc(n3)N)C
CACTVS 3.370Cc1ccnc(CCCCCO[CH]2CNC[CH]2Cc3cc(C)cc(N)n3)c1
FormulaC22 H32 N4 O
Name4-methyl-6-{[(3R,4R)-4-{[5-(4-methylpyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine
ChEMBL
DrugBank
ZINCZINC000095921163
PDB chain4cx1 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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PDB4cx1 Mobility of a Conserved Tyrosine Residue Controls Isoform-Dependent Enzyme-Inhibitor Interactions in Nitric Oxide Synthases.
Resolution2.13 Å
Binding residue
(original residue number in PDB)		V338 M341 F355 W358 E363 W449 Y477
Binding residue
(residue number reindexed from 1)		V260 M263 F277 W280 E285 W371 Y399
Annotation score1
Binding affinityBindingDB: Kd=5.58e+4nM
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:4cx1, PDBe:4cx1, PDBj:4cx1
PDBsum4cx1
PubMed25089924
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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