Structure of PDB 4kcq Chain A Binding Site BS03

Receptor Information
>4kcq Chain A (length=405) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRPAEQLLS
QARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAK
QAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLR
SAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCI
QHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAA
LGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNI
LEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATV
SFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRY
QPDPW
Ligand information
Ligand ID1QF
InChIInChI=1S/C27H29N5S2/c1-2-32(19-21-6-3-7-23(18-21)31-27(29)25-9-5-17-34-25)15-14-20-10-12-22(13-11-20)30-26(28)24-8-4-16-33-24/h3-13,16-18H,2,14-15,19H2,1H3,(H2,28,30)(H2,29,31)
InChIKeyZAOJVZLLICOZMJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6[H]/N=C(\c1cccs1)/Nc2ccc(cc2)CCN(CC)Cc3cccc(c3)N/C(=N/[H])/c4cccs4
CACTVS 3.370CCN(CCc1ccc(NC(=N)c2sccc2)cc1)Cc3cccc(NC(=N)c4sccc4)c3
ACDLabs 12.01s1cccc1C(=[N@H])Nc2ccc(cc2)CCN(CC)Cc3cc(ccc3)NC(=[N@H])c4sccc4
OpenEye OEToolkits 1.7.6CCN(CCc1ccc(cc1)NC(=N)c2cccs2)Cc3cccc(c3)NC(=N)c4cccs4
FormulaC27 H29 N5 S2
NameN-(4-{2-[ethyl(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
ChEMBLCHEMBL3128247
DrugBank
ZINCZINC000098208010
PDB chain4kcq Chain A Residue 506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kcq Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		V106 L107 P336 V338 F355 S356 G357 E363 Y477
Binding residue
(residue number reindexed from 1)		V40 L41 P259 V261 F278 S279 G280 E286 Y400
Annotation score1
Binding affinityMOAD: Ki=41.4uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4kcq, PDBe:4kcq, PDBj:4kcq
PDBsum4kcq
PubMed24447275
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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