Receptor
PDB id Resolution Class Description Source Keywords
3P8P 2.5 Å EC: 3.5.3.18 CRYSTAL STRUCTURE OF HUMAN DIMETHYLARGININE DIMETHYLAMINOHYD (DDAH-1) VARIANT C274S BOUND WITH N5-(1-IMINOPENTYL)-L-ORNI HOMO SAPIENS DDAH NITRIC OXIDE SYNTHASE REGULATOR HYDROLASE-HYDROLASE ICOMPLEX
Ref.: CHARACTERIZATION OF C-ALKYL AMIDINES AS BIOAVAILABL COVALENT REVERSIBLE INHIBITORS OF HUMAN DDAH-1. CHEMMEDCHEM V. 6 81 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LN6 A:286;
B:286;
 Valid;
Valid;
 none;
none;
 Kd = 28 uM
215.293 C10 H21 N3 O2 [H]/N...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6SZP 1.76 Å EC: 3.5.3.18 HIGH RESOLUTION CRYSTAL STRUCTURE OF HUMAN DDAH-1 IN COMPLEX (4-AMINOBUTYL)-N'-(2-METHOXYETHYL)GUANIDINE HOMO SAPIENS DIMETHYLARGININE DIMETHYLAMINOHYDROLASE GUANIDINE INHIBITORFIT PRODRUG HYDROLASE
Ref.: DISCOVERY OFN-(4-AMINOBUTYL)-N'-(2-METHOXYETHYL)GUA THE FIRST SELECTIVE, NONAMINO ACID, CATALYTIC SITE OF HUMAN DIMETHYLARGININE DIMETHYLAMINOHYDROLASE-1 (HDDAH-1). J.MED.CHEM. V. 63 425 2020
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6SZP Ki = 18 uM M3B C8 H22 N4 O COCCN[C@@H....
2 3P8P Kd = 28 uM LN6 C10 H21 N3 O2 [H]/N=C(CC....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2CI5 - HCS C4 H9 N O2 S C(CS)[C@@H....
2 2JAJ ic50 < 25 uM D20 C9 H20 N4 O3 COCCNC(=N)....
3 2C6Z - CIR C6 H13 N3 O3 C(C[C@@H](....
4 2JAI - CIR C6 H13 N3 O3 C(C[C@@H](....
5 6SZP Ki = 18 uM M3B C8 H22 N4 O COCCN[C@@H....
6 3P8P Kd = 28 uM LN6 C10 H21 N3 O2 [H]/N=C(CC....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2CI5 - HCS C4 H9 N O2 S C(CS)[C@@H....
2 2JAJ ic50 < 25 uM D20 C9 H20 N4 O3 COCCNC(=N)....
3 2C6Z - CIR C6 H13 N3 O3 C(C[C@@H](....
4 2JAI - CIR C6 H13 N3 O3 C(C[C@@H](....
5 6SZP Ki = 18 uM M3B C8 H22 N4 O COCCN[C@@H....
6 3P8P Kd = 28 uM LN6 C10 H21 N3 O2 [H]/N=C(CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LN6; Similar ligands found: 30
No: Ligand ECFP6 Tc MDL keys Tc
1 LN6 1 1
2 JM6 0.686275 0.853659
3 JM8 0.653846 0.875
4 JM7 0.627451 0.897436
5 JM4 0.622642 0.809524
6 VUR 0.617021 0.842105
7 4JK 0.617021 0.820513
8 JM2 0.6 0.85
9 JM5 0.581818 0.875
10 RGE 0.576923 0.641509
11 ILO 0.574468 0.864865
12 NMM 0.55102 0.731707
13 VIO 0.54902 0.945946
14 3AR 0.529412 0.825
15 DA2 0.529412 0.625
16 CIR 0.521739 0.627907
17 HAR 0.52 0.617021
18 DAR 0.510638 0.725
19 ARG 0.510638 0.725
20 WT2 0.509804 0.789474
21 1KJ 0.509434 0.625
22 2KJ 0.5 0.645833
23 NLE 0.477273 0.694444
24 D20 0.473684 0.733333
25 2MR 0.462963 0.714286
26 2YH 0.462963 0.604651
27 HRG 0.45098 0.769231
28 AS1 0.448276 0.630435
29 2YJ 0.446429 0.613636
30 ALY 0.423077 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: LN6; Similar ligands found: 3
No: Ligand Similarity coefficient
1 3S9 0.9101
2 NRG 0.8625
3 HJD 0.8572
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6SZP; Ligand: M3B; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6szp.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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