Structure of PDB 1q2o Chain A Binding Site BS04

Receptor Information
>1q2o 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]
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPPPAEQLLS
QARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAK
QAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLR
SAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCI
QHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAA
LGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRDLCDPHRYNI
LEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATV
SFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRY
QPDPW
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 chain1q2o Chain A Residue 790 [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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PDB1q2o Structural basis for dipeptide amide isoform-selective inhibition of neuronal nitric oxide synthase.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		S248 Q249 R252 V338 S356 G357 W358 E363
Binding residue
(residue number reindexed from 1)		S171 Q172 R175 V261 S279 G280 W281 E286
Annotation score1
Binding affinityMOAD: Ki=9.5uM
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
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:1q2o, PDBe:1q2o, PDBj:1q2o
PDBsum1q2o
PubMed14718923
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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