Structure of PDB 4jsl Chain B Binding Site BS05

Receptor Information
>4jsl Chain B (length=403) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRPAEQLLSQA
RDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQA
WRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSA
ITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQH
GWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALG
LRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILE
DVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVSF
MKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQP
DPW
Ligand information
Ligand IDQJ4
InChIInChI=1S/C19H28N4/c1-14-10-16(22-18(20)12-14)8-6-4-3-5-7-9-17-11-15(2)13-19(21)23-17/h10-13H,3-9H2,1-2H3,(H2,20,22)(H2,21,23)
InChIKeyFSVLONGGRYPEKX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCCCCCCc2cc(cc(n2)N)C
ACDLabs 12.01n1c(N)cc(cc1CCCCCCCc2nc(N)cc(c2)C)C
CACTVS 3.370Cc1cc(N)nc(CCCCCCCc2cc(C)cc(N)n2)c1
FormulaC19 H28 N4
Name6,6'-heptane-1,7-diylbis(4-methylpyridin-2-amine)
ChEMBLCHEMBL2414428
DrugBank
ZINCZINC000096282516
PDB chain4jsl 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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PDB4jsl In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		L107 P336 V338 S356 W358 E363 Y477
Binding residue
(residue number reindexed from 1)		L39 P257 V259 S277 W279 E284 Y398
Annotation score1
Binding affinityMOAD: Ki=2154nM
BindingDB: Ki=2154nM
Enzymatic activity
Catalytic site (original residue number in PDB) C186 R189 W358 E363
Catalytic site (residue number reindexed from 1) C107 R110 W279 E284
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:4jsl, PDBe:4jsl, PDBj:4jsl
PDBsum4jsl
PubMed23867386
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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