Structure of PDB 2hx2 Chain A Binding Site BS04

Receptor Information
>2hx2 Chain A (length=403) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPAEQLLSQA
RDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQA
WRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSA
ITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQH
GWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALG
LRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILE
DVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVSF
MKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQP
DPW
Ligand information
Ligand ID3HX
InChIInChI=1S/C8H21N7O3/c9-3-5-14(16)6-7(10)2-1-4-12-8(11)13-15(17)18/h7,16H,1-6,9-10H2,(H3,11,12,13)/t7-/m0/s1
InChIKeyHUOGRSGQHCPAGO-ZETCQYMHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NCCN(O)C[CH](N)CCCNC(=N)N[N+]([O-])=O
ACDLabs 10.04[O-][N+](=O)NC(=[N@H])NCCCC(N)CN(O)CCN
CACTVS 3.341NCCN(O)C[C@@H](N)CCCNC(=N)N[N+]([O-])=O
OpenEye OEToolkits 1.5.0[H]/N=C(/NCCC[C@@H](CN(CCN)O)N)\N[N+](=O)[O-]
OpenEye OEToolkits 1.5.0[H]N=C(NCCCC(CN(CCN)O)N)N[N+](=O)[O-]
FormulaC8 H21 N7 O3
Name(4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}-N'-NITROGUANIDINE
ChEMBLCHEMBL375949
DrugBank
ZINCZINC000014977537
PDB chain2hx2 Chain A Residue 793 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2hx2 Structure-Based Design and Synthesis of N(omega)-Nitro-l-Arginine-Containing Peptidomimetics as Selective Inhibitors of Neuronal Nitric Oxide Synthase. Displacement of the Heme Structural Water.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		P336 V338 F355 S356 G357 W358 E363
Binding residue
(residue number reindexed from 1)		P257 V259 F276 S277 G278 W279 E284
Annotation score1
Binding affinityMOAD: Ki=73uM
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:2hx2, PDBe:2hx2, PDBj:2hx2
PDBsum2hx2
PubMed17425297
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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