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Receptor
PDB id Resolution Class Description Source Keywords
1H70 1.8 Å EC: 3.5.3.18 DDAH FROM PSEUDOMONAS AERUGINOSA. C249S MUTANT COMPLEXED WIT CITRULLINE PSEUDOMONAS AERUGINOSA HYDROLASE DDAH NITRIC OXIDE SYNTHASE INHIBITOR
Ref.: STRUCTURAL INSIGHTS INTO THE HYDROLYSIS OF CELLULAR 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 WIT CITRULLINE PSEUDOMONAS AERUGINOSA HYDROLASE DDAH NITRIC OXIDE SYNTHASE INHIBITOR
Ref.: STRUCTURAL INSIGHTS INTO THE HYDROLYSIS OF CELLULAR 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: 51
No: Ligand ECFP6 Tc MDL keys Tc
1 CIR 1 1
2 ARG 0.735294 0.763158
3 DAR 0.735294 0.763158
4 ILO 0.631579 0.675
5 HAR 0.6 0.681818
6 NMM 0.6 0.725
7 4JK 0.6 0.725
8 VUR 0.6 0.7
9 ONH 0.6 0.619048
10 WT2 0.585366 0.783784
11 3AR 0.571429 0.690476
12 DA2 0.571429 0.617021
13 PAO 0.571429 0.615385
14 2MR 0.55814 0.707317
15 VIO 0.55814 0.627907
16 3KJ 0.55814 0.6
17 2YH 0.55814 0.810811
18 1KJ 0.545455 0.652174
19 JM2 0.545455 0.636364
20 AAR 0.540541 0.675
21 RPI 0.533333 0.627451
22 2YJ 0.533333 0.769231
23 API 0.53125 0.685714
24 LN6 0.521739 0.627907
25 HRG 0.512195 0.763158
26 ALY 0.512195 0.74359
27 JM7 0.510638 0.636364
28 JM8 0.510204 0.622222
29 2KJ 0.5 0.638298
30 AS1 0.5 0.738095
31 D20 0.5 0.652174
32 OLN 0.488372 0.894737
33 ORN 0.485714 0.735294
34 JM4 0.48 0.608696
35 JM6 0.48 0.608696
36 MLZ 0.475 0.634146
37 JM5 0.470588 0.622222
38 DLY 0.459459 0.714286
39 UN1 0.459459 0.638889
40 11C 0.459459 0.638889
41 DHH 0.447368 0.621622
42 LYS 0.447368 0.694444
43 0TF 0.4375 0.769231
44 NPI 0.435897 0.621622
45 2YG 0.428571 0.769231
46 LBY 0.428571 0.688889
47 6CL 0.425 0.666667
48 5CT 0.416667 0.658537
49 HSE 0.411765 0.605263
50 DAB 0.411765 0.666667
51 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 with APoc: 66
This union binding pocket(no: 1) in the query (biounit: 1h70.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2JDU MFU None
2 2O5L MNR 1.96078
3 4A22 TD4 1.96078
4 4UFH GIF 1.96078
5 3OBK PBG 1.96078
6 6CUZ FEV 2.35294
7 3LZW FAD 2.35294
8 4CU7 GIF 2.35294
9 6AM8 PLT 2.35294
10 3IID APR 2.36967
11 1VKF CIT 2.65957
12 1WDA BAG 2.7451
13 1COY FAD 2.7451
14 4KWI NAP 2.7451
15 4KWI 1TJ 2.7451
16 2ZB3 NDP 2.7451
17 5LX9 OLB 3.13725
18 4UDB CV7 3.52941
19 6G1P CIT 3.52941
20 5L7G 6QE 3.52941
21 1P7L MET 3.52941
22 5AK8 ALA ARG 3.92157
23 4KQI RBZ 3.92157
24 4KQI NIO 3.92157
25 5YB7 ORN 3.92157
26 4Y30 SAH 3.92157
27 4B2Z P5S 3.92157
28 5O98 NAP 4.31373
29 2FYF PLP 4.31373
30 3ZLR X0B 4.43038
31 2Y9G LAT 4.66667
32 2Y9G LBT 4.66667
33 1EU8 TRE 4.70588
34 1PNO NAP 5
35 1YNH SUO 5.09804
36 4UXL 5P8 5.09804
37 4HCX NDP 5.4902
38 1YKD CMP 6.27451
39 3QT6 2P0 6.27451
40 3GPO APR 6.54762
41 1U1J MET 6.66667
42 4BIX ADP 6.66667
43 4L9Z OXL 6.66667
44 1Y7P RIP 6.72646
45 2FZH DH1 6.79612
46 2Q97 ATP 6.97674
47 2BIW 3ON 7.05882
48 5A89 ADP 7.69231
49 3CTL S6P 7.79221
50 5XWV 8H6 7.84314
51 5XWV NDP 7.84314
52 3HRD MCN 8.23529
53 4N65 FMN 8.49057
54 4IVN BMX 9.80392
55 2ZB4 5OP 10.5882
56 2ZB4 NAP 10.5882
57 3ZVS MLI 10.625
58 2ORV 4TA 11.5385
59 4D9M 0JO 12.1569
60 1YOK P6L 12.9412
61 6CQF F97 12.9412
62 4PIV 2W4 13.7255
63 6B2W AG2 15.2941
64 4WGF HX2 17.561
65 1W4R TTP 22.0513
66 2A9G ARG 27.8431
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