Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
D20 A:500;
B:500;
Valid;
Valid;
none;
none;
ic50 < 25 uM
232.28 C9 H20 N4 O3 COCCN...
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: D20; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 D20 1 1
2 1KJ 0.64 0.75
3 2KJ 0.592593 0.734694
4 HAR 0.591837 0.673469
5 ILO 0.55102 0.704545
6 AS1 0.535714 0.723404
7 4JK 0.529412 0.75
8 DA2 0.509434 0.714286
9 CIR 0.5 0.652174
10 3KJ 0.5 0.660377
11 VUR 0.5 0.688889
12 JM2 0.490909 0.777778
13 WT2 0.490566 0.681818
14 ARG 0.489796 0.744186
15 DAR 0.489796 0.744186
16 LN6 0.473684 0.733333
17 RGE 0.473684 0.660714
18 JM8 0.466667 0.723404
19 JM4 0.466667 0.673469
20 JM7 0.465517 0.73913
21 3AR 0.454545 0.795455
22 VIO 0.446429 0.695652
23 JM6 0.442623 0.782609
24 JM5 0.435484 0.723404
25 HRG 0.433962 0.744186
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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