Structure of PDB 1dmk Chain B Binding Site BS04

Receptor Information
>1dmk Chain B (length=414) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTRPSPG
PPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLR
ESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIK
YATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPA
NVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLE
HPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRN
LCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVT
IVDHHAATVSFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVN
YILSPAFRYQPDPW
Ligand information
Ligand IDAP6
InChIInChI=1S/C12H14N6/c13-10-9-11(18-12(14)17-10)15-6-8(16-9)7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H5,13,14,15,17,18)/t8-/m0/s1
InChIKeyVEKRIXRQADJFAG-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2CNc3c(c(nc(n3)N)N)N2
CACTVS 3.341Nc1nc(N)c2N[CH](CNc2n1)c3ccccc3
ACDLabs 10.04n3c(nc2c(NC(c1ccccc1)CN2)c3N)N
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@@H]2CNc3c(c(nc(n3)N)N)N2
CACTVS 3.341Nc1nc(N)c2N[C@@H](CNc2n1)c3ccccc3
FormulaC12 H14 N6
Name2,4-DIAMINO-6-PHENYL-5,6,7,8,-TETRAHYDROPTERIDINE
ChEMBL
DrugBankDB02911
ZINCZINC000003870723
PDB chain1dmk Chain B Residue 2660 [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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PDB1dmk Structural basis for pterin antagonism in nitric-oxide synthase. Development of novel 4-oxo-pteridine antagonists of (6R)-5,6,7,8-tetrahydrobiopterin
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S104 R367 A448 W449
Binding residue
(residue number reindexed from 1)		S36 R299 A380 W381
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C186 R189 W358 E363
Catalytic site (residue number reindexed from 1) C118 R121 W290 E295
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:1dmk, PDBe:1dmk, PDBj:1dmk
PDBsum1dmk
PubMed11590164
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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