Structure of PDB 1rs8 Chain A Binding Site BS04

Receptor Information
>1rs8 Chain A (length=406) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRPPAEQLL
SQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGA
KQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNL
RSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELC
IQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFA
ALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYN
ILEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAAT
VSFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFR
YQPDPW
Ligand information
Ligand IDDP2
InChIInChI=1S/C12H28N8O4/c13-6-2-1-4-8(14)11(22)18-9(10(15)21)5-3-7-17-12(16)19-20(23)24/h8-9,23-24H,1-7,13-14H2,(H2,15,21)(H,18,22)(H3,16,17,19)/t8-,9-/m1/s1
InChIKeyVKBOUZQMRKGFCB-RKDXNWHRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CCN)C[C@H](C(=O)N[C@H](CCCNC(=N)NN(O)O)C(=O)N)N
OpenEye OEToolkits 1.5.0C(CCN)CC(C(=O)NC(CCCNC(=N)NN(O)O)C(=O)N)N
CACTVS 3.341NCCCC[C@@H](N)C(=O)N[C@H](CCCNC(=N)NN(O)O)C(N)=O
ACDLabs 10.04O=C(N)C(NC(=O)C(N)CCCCN)CCCNC(=[N@H])NN(O)O
CACTVS 3.341NCCCC[CH](N)C(=O)N[CH](CCCNC(=N)NN(O)O)C(N)=O
FormulaC12 H28 N8 O4
NameL-LYSYL-N~5~-[(Z)-(2,2-DIHYDROXYHYDRAZINO)(IMINO)METHYL]-L-ORNITHINAMIDE;
D-LYSINE-D-NITROARGININE AMIDE
ChEMBL
DrugBank
ZINC
PDB chain1rs8 Chain A Residue 792 [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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PDB1rs8 Structures of the neuronal and endothelial nitric oxide synthase heme domain with D-nitroarginine-containing dipeptide inhibitors bound.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Q249 P336 V338 S356 G357 W358 E363 Y477
Binding residue
(residue number reindexed from 1)		Q173 P260 V262 S280 G281 W282 E287 Y401
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C186 R189 W358 E363
Catalytic site (residue number reindexed from 1) C110 R113 W282 E287
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:1rs8, PDBe:1rs8, PDBj:1rs8
PDBsum1rs8
PubMed15122883
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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