Structure of PDB 4c3a Chain B Binding Site BS05

Receptor Information
>4c3a Chain B (length=403) Species: 10116 (Rattus norvegicus) [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 IDQ16
InChIInChI=1S/C19H27N5O2/c1-12-3-15(23-18(20)5-12)10-25-9-14-7-17(8-22-14)26-11-16-4-13(2)6-19(21)24-16/h3-6,14,17,22H,7-11H2,1-2H3,(H2,20,23)(H2,21,24)/t14-,17+/m1/s1
InChIKeyNUKSCYDKRQJOFO-PBHICJAKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(N)nc(COC[C@H]2C[C@@H](CN2)OCc3cc(C)cc(N)n3)c1
ACDLabs 12.01n1c(cc(cc1N)C)COC2CC(NC2)COCc3nc(N)cc(c3)C
OpenEye OEToolkits 1.9.2Cc1cc(nc(c1)N)COCC2CC(CN2)OCc3cc(cc(n3)N)C
CACTVS 3.385Cc1cc(N)nc(COC[CH]2C[CH](CN2)OCc3cc(C)cc(N)n3)c1
OpenEye OEToolkits 1.9.2Cc1cc(nc(c1)N)COC[C@H]2C[C@@H](CN2)OCc3cc(cc(n3)N)C
FormulaC19 H27 N5 O2
Name6-((((3S, 5R)-5-(((6-amino-4-methylpyridin-2-yl)methoxy)methyl)pyrrolidin-3-yl)oxy)methyl)-4-methylpyridin-2-amine
ChEMBLCHEMBL3109188
DrugBank
ZINCZINC000098209329
PDB chain4c3a Chain B Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4c3a An Accessible Chiral Linker to Enhance Potency and Selectivity of Neuronal Nitric Oxide Synthase Inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L107 P336 V338 F355 W358 E363 Y477
Binding residue
(residue number reindexed from 1)		L39 P257 V259 F276 W279 E284 Y398
Annotation score1
Binding affinityMOAD: Ki=6727nM
BindingDB: Ki=6727nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4c3a, PDBe:4c3a, PDBj:4c3a
PDBsum4c3a
PubMed24660051
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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