Structure of PDB 4cww Chain B Binding Site BS04

Receptor Information
>4cww Chain B (length=405) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLPAEQLLS
QARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAK
QAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLR
SAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCI
QHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAA
LGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNI
LEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATV
SFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRY
QPDPW
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 chain4cww 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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PDB4cww Mobility of a Conserved Tyrosine Residue Controls Isoform-Dependent Enzyme-Inhibitor Interactions in Nitric Oxide Synthases.
Resolution2.16 Å
Binding residue
(original residue number in PDB)		V338 N340 M341 W358 E363 W449 Y477
Binding residue
(residue number reindexed from 1)		V261 N263 M264 W281 E286 W372 Y400
Annotation score1
Binding affinityMOAD: Ki=45.2uM
BindingDB: Kd=5.58e+4nM
Enzymatic activity
Catalytic site (original residue number in PDB) C186 R189 W358 E363
Catalytic site (residue number reindexed from 1) C109 R112 W281 E286
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:4cww, PDBe:4cww, PDBj:4cww
PDBsum4cww
PubMed25089924
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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