Structure of PDB 4k5i Chain A Binding Site BS03

Receptor Information
>4k5i 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 ID1Q7
InChIInChI=1S/C17H25N5O2/c1-11-3-13(21-16(19)5-11)8-23-10-15(7-18)24-9-14-4-12(2)6-17(20)22-14/h3-6,15H,7-10,18H2,1-2H3,(H2,19,21)(H2,20,22)/t15-/m1/s1
InChIKeyFVCUZJIKIIWHJD-OAHLLOKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COCC(CN)OCc2cc(cc(n2)N)C
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COC[C@@H](CN)OCc2cc(cc(n2)N)C
CACTVS 3.370Cc1cc(N)nc(COC[CH](CN)OCc2cc(C)cc(N)n2)c1
CACTVS 3.370Cc1cc(N)nc(COC[C@@H](CN)OCc2cc(C)cc(N)n2)c1
ACDLabs 12.01n1c(N)cc(cc1COCC(OCc2nc(N)cc(c2)C)CN)C
FormulaC17 H25 N5 O2
Name6,6'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)
ChEMBLCHEMBL2430144
DrugBank
ZINCZINC000095921100
PDB chain4k5i Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4k5i Chiral linkers to improve selectivity of double-headed neuronal nitric oxide synthase inhibitors.
Resolution2.08 Å
Binding residue
(original residue number in PDB)		V338 F355 W358 E363
Binding residue
(residue number reindexed from 1)		V261 F278 W281 E286
Annotation score1
Binding affinityMOAD: Ki=15213nM
BindingDB: Ki=15213nM
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
View graph for
Biological Process
External links
PDB RCSB:4k5i, PDBe:4k5i, PDBj:4k5i
PDBsum4k5i
PubMed23993333
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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