Structure of PDB 4ctz Chain B Binding Site BS05

Receptor Information
>4ctz Chain B (length=405) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLPAEQLLS
QARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAK
QAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLR
SAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCI
QHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAA
LGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNI
LEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATV
SFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRY
QPDPW
Ligand information
Ligand IDS7K
InChIInChI=1S/C22H26N4/c1-15-8-9-25-19(10-15)7-6-17-4-3-5-18(13-17)21(23)14-20-11-16(2)12-22(24)26-20/h3-5,8-13,21H,6-7,14,23H2,1-2H3,(H2,24,26)/t21-/m0/s1
InChIKeyNRRPWROZZNIOKD-NRFANRHFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccnc(CCc2cccc(c2)[C@@H](N)Cc3cc(C)cc(N)n3)c1
ACDLabs 12.01n1ccc(cc1CCc2cccc(c2)C(N)Cc3nc(N)cc(c3)C)C
OpenEye OEToolkits 1.7.6Cc1ccnc(c1)CCc2cccc(c2)C(Cc3cc(cc(n3)N)C)N
OpenEye OEToolkits 1.7.6Cc1ccnc(c1)CCc2cccc(c2)[C@H](Cc3cc(cc(n3)N)C)N
CACTVS 3.385Cc1ccnc(CCc2cccc(c2)[CH](N)Cc3cc(C)cc(N)n3)c1
FormulaC22 H26 N4
Name(S)-6-(2-amino-2-(3-(2-(4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine
ChEMBLCHEMBL3262020
DrugBank
ZINCZINC000098209391
PDB chain4ctz 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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PDB4ctz Nitric Oxide Synthase Inhibitors that Interact with Both a Heme Propionate and Tetrahydrobiopterin Show High Isoform Selectivity.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		P336 V338 E363 Y477
Binding residue
(residue number reindexed from 1)		P259 V261 E286 Y400
Annotation score1
Binding affinityMOAD: Ki=328000nM
BindingDB: Ki=328000nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4ctz, PDBe:4ctz, PDBj:4ctz
PDBsum4ctz
PubMed24758147
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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