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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. 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: 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 : 2JAJ; Ligand: D20; Similar sites found with APoc: 57
This union binding pocket(no: 1) in the query (biounit: 2jaj.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3CEV ARG 1.7301
2 3PH4 AOS 1.77515
3 3ZVS MLI 1.875
4 5FCF GLY GLY GLY 2.07612
5 5X20 AOT 2.07612
6 3FS1 MYR 2.17391
7 6BND OPE 2.42215
8 5DNK SAH 2.42215
9 5IFK HPA 2.42215
10 4D9M 0JO 2.42215
11 4BIX ADP 2.76817
12 4TVD BGC 2.76817
13 3URB DPF 2.76817
14 4ZGR NGA GAL 2.83401
15 1JGS SAL 2.89855
16 1QXO FMN 3.09278
17 3TTY GLA 3.11419
18 3O03 GCO 3.11419
19 3R6U CHT 3.16901
20 5AK8 ALA ARG 3.46021
21 2VPN 4CS 3.46021
22 3FV1 DYH 3.51562
23 3KFF ZBT 3.7037
24 3KFF XBT 3.7037
25 4YIW NCD 3.80623
26 1NE6 SP1 4.24028
27 6C0B PAM 4.48718
28 6BT6 3GK 4.56274
29 4IJ6 SEP 4.73934
30 5NDB 8TW 4.8
31 1WDA BAG 4.84429
32 4M8E 29V 5.19481
33 4POJ 2VP 5.19481
34 2ALG DAO 5.43478
35 1YNH SUO 5.53633
36 2FHF GLC GLC 5.53633
37 1QH8 HCA 5.88235
38 1Z6K OAA 6.22837
39 1AJ8 CIT 6.22837
40 5YIZ EF2 6.30631
41 5YJ1 6EL 6.30631
42 5YJ0 EF2 6.30631
43 1D6Z HY1 6.57439
44 6B2W AG2 6.92042
45 1TMX BEZ 6.92042
46 4AMW 5DI 7.26644
47 3V1S 0LH 7.61246
48 1DCP HBI 7.69231
49 2AQJ FAD 7.95848
50 6AM8 PLT 7.95848
51 4LS3 HIS 8.65052
52 1Y7P RIP 9.86547
53 3JDW ORN 10.0346
54 2AL2 PEP 11.4187
55 1P0Z FLC 12.9771
56 5A89 ADP 13.4615
57 2A9G ARG 19.0311
Pocket No.: 2; Query (leader) PDB : 2JAJ; Ligand: D20; Similar sites found with APoc: 29
This union binding pocket(no: 2) in the query (biounit: 2jaj.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3KVY URA 1.38408
2 4M00 SUC 1.7301
3 2VZ0 NAP 1.86567
4 2VZ0 D64 1.86567
5 1V59 NAD 2.07612
6 1W3T 3GR 2.42215
7 3AJ6 NGA 2.44755
8 6CI9 F3V 2.7027
9 1M0S CIT 2.73973
10 1GXS BEZ 2.96296
11 1GXS DKA 2.96296
12 1GEE NAD 3.06513
13 5TH5 MET 3.42205
14 3II1 BGC 3.46021
15 6C1S EFV 3.46021
16 3ZEI AWH 3.46021
17 3NW7 LGV 3.80623
18 2WZF BGC 3.80623
19 2AE2 PTO 3.84615
20 5X9D 80F 5.19031
21 4GN8 ASO 5.53633
22 1LK7 DER 5.67686
23 3VC3 C6P 5.88235
24 1Z45 NAD 6.22837
25 2WET FAD 6.92042
26 1Q19 SSC 6.92042
27 4UP3 FAD 7.95848
28 5Z84 CHD 23.4694
29 5ZCO CHD 23.4694
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