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...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2JAJ 2 Å EC: 3.5.3.18 DDAH1 COMPLEXED WITH L-257 HOMO SAPIENS DDAH HYDROLASE NITRIC OXIDE SYNTHASE INHIBITOR
Ref.: DISRUPTION OF METHYLARGININE METABOLISM IMPAIRS VAS HOMEOSTASIS. NAT.MED. (N.Y.) V. 13 198 2007
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3P8P Kd = 28 uM LN6 C10 H21 N3 O2 [H]/N=C(CC....
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](....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3P8P Kd = 28 uM LN6 C10 H21 N3 O2 [H]/N=C(CC....
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 2CI5 - HCS C4 H9 N O2 S C(CS)[C@@H....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3P8P Kd = 28 uM LN6 C10 H21 N3 O2 [H]/N=C(CC....
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 2CI5 - HCS C4 H9 N O2 S C(CS)[C@@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LN6; Similar ligands found: 28
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 4JK 0.617021 0.820513
7 VUR 0.617021 0.842105
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 VIO 0.54902 0.945946
13 3AR 0.529412 0.825
14 DA2 0.529412 0.625
15 CIR 0.521739 0.627907
16 HAR 0.52 0.617021
17 ARG 0.510638 0.725
18 DAR 0.510638 0.725
19 WT2 0.509804 0.789474
20 1KJ 0.509434 0.625
21 2KJ 0.5 0.645833
22 NLE 0.477273 0.694444
23 D20 0.473684 0.733333
24 2YH 0.462963 0.604651
25 HRG 0.45098 0.769231
26 AS1 0.448276 0.630435
27 2YJ 0.446429 0.613636
28 ALY 0.423077 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2JAJ; Ligand: D20; Similar sites found: 15
This union binding pocket(no: 1) in the query (biounit: 2jaj.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5FCF GLY GLY GLY 0.005005 0.43161 2.07612
2 4ZGR NGA GAL 0.02093 0.40773 2.83401
3 1JGS SAL 0.01031 0.42397 2.89855
4 1QXO FMN 0.01029 0.40278 3.09278
5 3R6U CHT 0.008002 0.41013 3.16901
6 5AK8 ALA ARG 0.0002172 0.49209 3.46021
7 2VPN 4CS 0.01986 0.40647 3.46021
8 3KFF XBT 0.01848 0.40728 3.7037
9 1WDA BAG 0.00001147 0.56166 4.84429
10 1YNH SUO 0.00004349 0.5062 5.53633
11 1Z6K OAA 0.01916 0.40998 6.22837
12 1AJ8 CIT 0.02269 0.40376 6.22837
13 4AMW 5DI 0.01755 0.41072 7.26644
14 2AQJ FAD 0.02475 0.41395 7.95848
15 2A9G ARG 0.0000001141 0.55007 19.0311
Pocket No.: 2; Query (leader) PDB : 2JAJ; Ligand: D20; Similar sites found: 7
This union binding pocket(no: 2) in the query (biounit: 2jaj.bio2) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3AJ6 NGA 0.01741 0.40863 2.44755
2 5TH5 MET 0.0247 0.4001 3.42205
3 3ZEI AWH 0.01323 0.40515 3.46021
4 3NW7 LGV 0.01033 0.42508 3.80623
5 3VC3 C6P 0.0117 0.40205 5.88235
6 2WET FAD 0.02281 0.40755 6.92042
7 4UP3 FAD 0.02717 0.40211 7.95848
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