Structure of PDB 6cif Chain D Binding Site BS05

Receptor Information
>6cif Chain D (length=404) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKAPEQLLSQ
ARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQ
AWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRS
AITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQ
HGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAAL
GLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNIL
EDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATAS
FMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQ
PDPW
Ligand information
Ligand IDF2J
InChIInChI=1S/C18H20N4S/c19-18(17-2-1-11-23-17)21-14-3-4-16-13(12-14)7-10-22(16)15-5-8-20-9-6-15/h1-4,7,10-12,15,20H,5-6,8-9H2,(H2,19,21)
InChIKeyXLCWIOAUURXLIX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N=C(Nc1ccc2n(ccc2c1)C3CCNCC3)c4sccc4
OpenEye OEToolkits 2.0.6c1cc(sc1)C(=N)Nc2ccc3c(c2)ccn3C4CCNCC4
OpenEye OEToolkits 2.0.6[H]/N=C(\c1cccs1)/Nc2ccc3c(c2)ccn3C4CCNCC4
ACDLabs 12.01c4(/C(Nc1cc2c(cc1)n(cc2)C3CCNCC3)=N)cccs4
FormulaC18 H20 N4 S
NameN-[1-(piperidin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide
ChEMBL
DrugBank
ZINC
PDB chain6cif Chain D Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6cif Structural Basis for Isoform Selective Nitric Oxide Synthase Inhibition by Thiophene-2-carboximidamides.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		P334 V336 F353 S354 E361
Binding residue
(residue number reindexed from 1)		P258 V260 F277 S278 E285
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C184 R187 W356 E361
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6cif, PDBe:6cif, PDBj:6cif
PDBsum6cif
PubMed30335983
UniProtP29474|NOS3_HUMAN Nitric oxide synthase 3 (Gene Name=NOS3)

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