Structure of PDB 4cun Chain A Binding Site BS03

Receptor Information
>4cun 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 IDWS6
InChIInChI=1S/C11H13N5O2/c1-11-4-2-3-5(17)7(11)13-6-8(16-11)14-10(12)15-9(6)18/h2-4H2,1H3,(H4,12,14,15,16,18)/t11-/m0/s1
InChIKeyFFUUFCSJQNSUEJ-NSHDSACASA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@]12CCCC(=O)C1=NC3=C(N2)N=C(N)NC3=O
CACTVS 3.385C[C]12CCCC(=O)C1=NC3=C(N2)N=C(N)NC3=O
OpenEye OEToolkits 1.7.6CC12CCCC(=O)C1=NC3=C(N2)N=C(NC3=O)N
ACDLabs 12.01O=C2C=3N=C1C(=O)CCCC1(NC=3N=C(N)N2)C
FormulaC11 H13 N5 O2
Name(9aS)-2-amino-9a-methyl-8,9,9a,10-tetrahydrobenzo[g]pteridine-4,6(3H,7H)-dione
ChEMBL
DrugBank
ZINCZINC000098209588
PDB chain4cun Chain A Residue 800 [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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PDB4cun Communication between the Zinc and Tetrahydrobiopterin Binding Sites in Nitric Oxide Synthase.
Resolution2.48 Å
Binding residue
(original residue number in PDB)		S104 V106 R367 A448 W449
Binding residue
(residue number reindexed from 1)		S38 V40 R290 A371 W372
Annotation score1
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:4cun, PDBe:4cun, PDBj:4cun
PDBsum4cun
PubMed24819538
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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