Structure of PDB 4k5j Chain B Binding Site BS05

Receptor Information
>4k5j Chain B (length=402) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPPAEQLLSQAR
DFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAW
RNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAI
TVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHG
WTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGL
RWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILED
VAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVSFM
KHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQPD
PW
Ligand information
Ligand IDQ14
InChIInChI=1S/C18H27N5O2/c1-12-5-14(22-17(20)7-12)10-24-4-3-16(9-19)25-11-15-6-13(2)8-18(21)23-15/h5-8,16H,3-4,9-11,19H2,1-2H3,(H2,20,22)(H2,21,23)/t16-/m0/s1
InChIKeyZLWWYKPNQBCOKF-INIZCTEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cc(N)nc(COCC[CH](CN)OCc2cc(C)cc(N)n2)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COCC[C@@H](CN)OCc2cc(cc(n2)N)C
ACDLabs 12.01n1c(N)cc(cc1COCCC(OCc2nc(N)cc(c2)C)CN)C
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COCCC(CN)OCc2cc(cc(n2)N)C
CACTVS 3.370Cc1cc(N)nc(COCC[C@@H](CN)OCc2cc(C)cc(N)n2)c1
FormulaC18 H27 N5 O2
Name6-[({(2S)-1-amino-4-[(6-amino-4-methylpyridin-2-yl)methoxy]butan-2-yl}oxy)methyl]-4-methylpyridin-2-amine
ChEMBLCHEMBL2430148
DrugBank
ZINCZINC000095921107
PDB chain4k5j 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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PDB4k5j Chiral linkers to improve selectivity of double-headed neuronal nitric oxide synthase inhibitors.
Resolution2.36 Å
Binding residue
(original residue number in PDB)		W358 E363 Y477
Binding residue
(residue number reindexed from 1)		W278 E283 Y397
Annotation score1
Binding affinityMOAD: Ki=20196nM
BindingDB: Ki=20196nM
Enzymatic activity
Catalytic site (original residue number in PDB) C186 R189 W358 E363
Catalytic site (residue number reindexed from 1) C106 R109 W278 E283
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:4k5j, PDBe:4k5j, PDBj:4k5j
PDBsum4k5j
PubMed23993333
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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