Structure of PDB 4kcs Chain B Binding Site BS05

Receptor Information
>4kcs 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 ID5H4
InChIInChI=1S/C22H24FN3S/c1-2-26(12-11-17-6-3-8-19(23)14-17)16-18-7-4-9-20(15-18)25-22(24)21-10-5-13-27-21/h3-10,13-15H,2,11-12,16H2,1H3,(H2,24,25)
InChIKeyDFFRHUPAEPPGQC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1cccc(c1)CCN(CC)Cc2cc(ccc2)NC(=[N@H])c3sccc3
OpenEye OEToolkits 1.7.6CCN(CCc1cccc(c1)F)Cc2cccc(c2)NC(=N)c3cccs3
OpenEye OEToolkits 1.7.6[H]/N=C(\c1cccs1)/Nc2cccc(c2)CN(CC)CCc3cccc(c3)F
CACTVS 3.370CCN(CCc1cccc(F)c1)Cc2cccc(NC(=N)c3sccc3)c2
FormulaC22 H24 F N3 S
NameN-[3-({ethyl[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]thiophene-2-carboximidamide
ChEMBLCHEMBL3125049
DrugBank
ZINCZINC000098208519
PDB chain4kcs Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kcs Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		L107 P336 V338 F355 S356 G357 E363 Y477
Binding residue
(residue number reindexed from 1)		L39 P259 V261 F278 S279 G280 E286 Y400
Annotation score1
Binding affinityMOAD: Ki=21.7uM
BindingDB: Ki=21700nM
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:4kcs, PDBe:4kcs, PDBj:4kcs
PDBsum4kcs
PubMed24447275
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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