Structure of PDB 1p6l Chain B Binding Site BS05

Receptor Information
>1p6l Chain B (length=403) Species: 9913 (Bos taurus) [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 IDDP1
InChIInChI=1S/C10H22N8O4/c11-4-3-7(8(13)19)16-9(20)6(12)2-1-5-15-10(14)17-18(21)22/h6-7H,1-5,11-12H2,(H2,13,19)(H,16,20)(H3,14,15,17)/t6-,7-/m0/s1
InChIKeyKUZKVXUOMSVPOA-BQBZGAKWSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[O-][N+](=O)NC(=[N@H])NCCCC(C(=O)NC(C(=O)N)CCN)N
OpenEye OEToolkits 1.5.0C(CC(C(=O)NC(CCN)C(=O)N)N)CNC(=N)N[N+](=O)[O-]
OpenEye OEToolkits 1.5.0C(C[C@@H](C(=O)N[C@@H](CCN)C(=O)N)N)CNC(=N)N[N+](=O)[O-]
CACTVS 3.341NCC[CH](NC(=O)[CH](N)CCCNC(=N)N[N+]([O-])=O)C(N)=O
CACTVS 3.341NCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N[N+]([O-])=O)C(N)=O
FormulaC10 H22 N8 O4
NameL-N(OMEGA)-NITROARGININE-2,4-L-DIAMINOBUTYRIC AMIDE
ChEMBLCHEMBL44833
DrugBankDB01821
ZINCZINC000012501145
PDB chain1p6l Chain B Residue 791 [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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PDB1p6l Structural basis for dipeptide amide isoform-selective inhibition of neuronal nitric oxide synthase.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		Q249 N340 S356 G357 W358 E363
Binding residue
(residue number reindexed from 1)		Q170 N261 S277 G278 W279 E284
Annotation score1
Binding affinityMOAD: Ki=107uM
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
GO:0020037 heme binding
Biological Process
GO:0006809 nitric oxide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1p6l, PDBe:1p6l, PDBj:1p6l
PDBsum1p6l
PubMed14718923
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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