Receptor
PDB id Resolution Class Description Source Keywords
2C6Z 1.2 Å EC: 3.5.3.18 CRYSTAL STRUCTURE OF DIMETHYLARGININE DIMETHYLAMINOHYDROLASE I IN COMPLEX WITH CITRULLINE BOS TAURUS DDAH I NO NOS ADMA MMA ACETYLATION HYDROLASE METAL- BINDING S-NITROSYLATION ZINC
Ref.: STRUCTURE OF THE MAMMALIAN NOS REGULATOR DIMETHYLARGININE DIMETHYLAMINOHYDROLASE: A BASIS FOR THE DESIGN OF SPECIFIC INBITORS STRUCTURE V. 14 901 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIR A:1281;
Valid;
none;
submit data
175.186 C6 H13 N3 O3 C(C[C...
CIT A:1282;
Invalid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
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: 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 : 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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