Receptor
PDB id Resolution Class Description Source Keywords
1H70 1.8 Å EC: 3.5.3.18 DDAH FROM PSEUDOMONAS AERUGINOSA. C249S MUTANT COMPLEXED WITH CITRULLINE PSEUDOMONAS AERUGINOSA HYDROLASE DDAH NITRIC OXIDE SYNTHASE INHIBITOR
Ref.: STRUCTURAL INSIGHTS INTO THE HYDROLYSIS OF CELLULAR NITRIC OXIDE SYNTHASE INHIBITORS BY DIMETHYLARGININE DIMETHYLAMINOHYDROLASE NAT.STRUCT.BIOL. V. 8 679 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIR A:500;
 Valid;
 none;
 submit data
175.186 C6 H13 N3 O3 C(C[C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1H70 1.8 Å EC: 3.5.3.18 DDAH FROM PSEUDOMONAS AERUGINOSA. C249S MUTANT COMPLEXED WITH CITRULLINE PSEUDOMONAS AERUGINOSA HYDROLASE DDAH NITRIC OXIDE SYNTHASE INHIBITOR
Ref.: STRUCTURAL INSIGHTS INTO THE HYDROLYSIS OF CELLULAR NITRIC OXIDE SYNTHASE INHIBITORS BY DIMETHYLARGININE DIMETHYLAMINOHYDROLASE NAT.STRUCT.BIOL. V. 8 679 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1H70 - CIR C6 H13 N3 O3 C(C[C@@H](....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1H70 - CIR C6 H13 N3 O3 C(C[C@@H](....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1H70 - CIR C6 H13 N3 O3 C(C[C@@H](....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIR; Similar ligands found: 49
No: Ligand ECFP6 Tc MDL keys Tc
1 CIR 1 1
2 DAR 0.735294 0.763158
3 ARG 0.735294 0.763158
4 ILO 0.631579 0.675
5 ONH 0.6 0.619048
6 HAR 0.6 0.681818
7 4JK 0.6 0.725
8 VUR 0.6 0.7
9 WT2 0.585366 0.783784
10 PAO 0.571429 0.615385
11 DA2 0.571429 0.617021
12 3AR 0.571429 0.690476
13 2YH 0.55814 0.810811
14 3KJ 0.55814 0.6
15 VIO 0.55814 0.627907
16 1KJ 0.545455 0.652174
17 JM2 0.545455 0.636364
18 AAR 0.540541 0.675
19 2YJ 0.533333 0.769231
20 RPI 0.533333 0.627451
21 API 0.53125 0.685714
22 LN6 0.521739 0.627907
23 ALY 0.512195 0.74359
24 HRG 0.512195 0.763158
25 JM7 0.510638 0.636364
26 JM8 0.510204 0.622222
27 2KJ 0.5 0.638298
28 AS1 0.5 0.738095
29 D20 0.5 0.652174
30 OLN 0.488372 0.894737
31 ORN 0.485714 0.735294
32 JM4 0.48 0.608696
33 JM6 0.48 0.608696
34 MLZ 0.475 0.634146
35 JM5 0.470588 0.622222
36 UN1 0.459459 0.638889
37 11C 0.459459 0.638889
38 DLY 0.459459 0.714286
39 DHH 0.447368 0.621622
40 LYS 0.447368 0.694444
41 0TF 0.4375 0.769231
42 NPI 0.435897 0.621622
43 2YG 0.428571 0.769231
44 LBY 0.428571 0.688889
45 6CL 0.425 0.666667
46 5CT 0.416667 0.658537
47 HSE 0.411765 0.605263
48 DAB 0.411765 0.666667
49 HCS 0.4 0.611111
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1H70; Ligand: CIR; Similar sites found: 13
This union binding pocket(no: 1) in the query (biounit: 1h70.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4UFH GIF 0.003789 0.41458 1.96078
2 4CU7 GIF 0.007762 0.4014 2.35294
3 1VKF CIT 0.01492 0.40047 2.65957
4 1WDA BAG 0.00002154 0.52978 2.7451
5 5AK8 ALA ARG 0.0009388 0.44215 3.92157
6 2FYF PLP 0.009261 0.40464 4.31373
7 2Y9G LAT 0.002857 0.42011 4.66667
8 2Y9G LBT 0.002857 0.42011 4.66667
9 1YNH SUO 0.00002113 0.43338 5.09804
10 1U1J MET 0.01132 0.41403 6.66667
11 4BIX ADP 0.009187 0.40952 6.66667
12 3ZVS MLI 0.01117 0.4004 10.625
13 2A9G ARG 0.0000003363 0.61556 27.8431
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