Structure of PDB 1zzt Chain A Binding Site BS04

Receptor Information
>1zzt 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]
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLMLPPPAEQLLS
QARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAK
QAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLR
SAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCI
QHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAA
LGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRDLCDPHRYNI
LEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATV
SFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRY
QPDPW
Ligand information
Ligand IDDP9
InChIInChI=1S/C11H22N8O4/c12-7(2-1-3-15-11(14)18-19(22)23)10(21)17-6-4-8(9(13)20)16-5-6/h6-8,16H,1-5,12H2,(H2,13,20)(H,17,21)(H3,14,15,18)/t6-,7+,8+/m1/s1
InChIKeyIUFRDGFKAVLPFZ-CSMHCCOUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCCNC(=N)N[N+]([O-])=O)C(=O)N[CH]1CN[CH](C1)C(N)=O
CACTVS 3.341N[C@@H](CCCNC(=N)N[N+]([O-])=O)C(=O)N[C@H]1CN[C@@H](C1)C(N)=O
OpenEye OEToolkits 1.5.0C1C(CNC1C(=O)N)NC(=O)C(CCCNC(=N)N[N+](=O)[O-])N
OpenEye OEToolkits 1.5.0C1[C@H](CN[C@@H]1C(=O)N)NC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])N
ACDLabs 10.04O=C(NC1CC(C(=O)N)NC1)C(N)CCCNC(=[N@H])N[N+]([O-])=O
FormulaC11 H22 N8 O4
NameL-N(OMEGA)-NITROARGININE-(4R)-AMINO-L-PROLINE AMIDE
ChEMBLCHEMBL228077
DrugBankDB02077
ZINCZINC000013531446
PDB chain1zzt Chain A Residue 799 [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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PDB1zzt Exploring the Binding Conformations of Bulkier Dipeptide Amide Inhibitors in Constitutive Nitric Oxide Synthases.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		Q249 P336 V338 S356 G357 W358 E363 Y477
Binding residue
(residue number reindexed from 1)		Q172 P259 V261 S279 G280 W281 E286 Y400
Annotation score1
Binding affinityMOAD: Ki=1.1uM
BindingDB: IC50=29000nM,Ki=128000nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1zzt, PDBe:1zzt, PDBj:1zzt
PDBsum1zzt
PubMed16285725
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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