Structure of PDB 7m56 Chain A Binding Site BS03

Receptor Information
>7m56 Chain A (length=400) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FPRVKNWEVGSITYDTLSAQQQDGPCTPRRCLGSLVFPAPEQLLSQARDF
INQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRN
APRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITV
FPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWT
PGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRW
YALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVA
VCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKH
LENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW
Ligand information
Ligand IDV5G
InChIInChI=1S/C23H22N4O/c24-22-6-2-4-19(26-22)11-8-16-3-1-5-20(13-16)28-15-17-7-9-18-10-12-23(25)27-21(18)14-17/h1-7,9-10,12-14H,8,11,15H2,(H2,24,26)(H2,25,27)
InChIKeyWNELLCJMJQCVPO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1cccc(CCc2cccc(OCc3ccc4ccc(N)nc4c3)c2)n1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CCc4cccc(n4)N
ACDLabs 12.01c1(nc(ccc1)CCc2cccc(c2)OCc3cc4c(cc3)ccc(N)n4)N
FormulaC23 H22 N4 O
Name7-({3-[2-(6-aminopyridin-2-yl)ethyl]phenoxy}methyl)quinolin-2-amine
ChEMBL
DrugBank
ZINC
PDB chain7m56 Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7m56 Inhibition of bacterial nitric oxide synthase as an antimicrobial tool in fighting some antibiotic-resistant pathogens
Resolution1.957 Å
Binding residue
(original residue number in PDB)		V336 N338 M339 W356 E361 Y475
Binding residue
(residue number reindexed from 1)		V256 N258 M259 W276 E281 Y395
Annotation score1
Enzymatic activity
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
View graph for
Biological Process
External links
PDB RCSB:7m56, PDBe:7m56, PDBj:7m56
PDBsum7m56
PubMed
UniProtP29474|NOS3_HUMAN Nitric oxide synthase 3 (Gene Name=NOS3)

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