Receptor
PDB id Resolution Class Description Source Keywords
3TTM 2 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF SPUD IN COMPLEX WITH PUTRESCINE PSEUDOMONAS AERUGINOSA POLYAMINE BINDING PUTRESCINE TRANSPORT PROTEIN
Ref.: STRUCTURAL BASIS OF SUBSTRATE BINDING SPECIFICITY R BY THE CRYSTAL STRUCTURES OF POLYAMINE RECEPTORS SP SPUE FROM PSEUDOMONAS AERUGINOSA J.MOL.BIOL. V. 416 697 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PUT A:367;
B:367;
Valid;
Valid;
none;
none;
Kd = 3 nM
88.151 C4 H12 N2 C(CCN...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3TTM 2 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF SPUD IN COMPLEX WITH PUTRESCINE PSEUDOMONAS AERUGINOSA POLYAMINE BINDING PUTRESCINE TRANSPORT PROTEIN
Ref.: STRUCTURAL BASIS OF SUBSTRATE BINDING SPECIFICITY R BY THE CRYSTAL STRUCTURES OF POLYAMINE RECEPTORS SP SPUE FROM PSEUDOMONAS AERUGINOSA J.MOL.BIOL. V. 416 697 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 3TTM Kd = 3 nM PUT C4 H12 N2 C(CCN)CN
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 1A99 Kd = 2 uM PUT C4 H12 N2 C(CCN)CN
2 4JDF Kd = 6.4 mM SPD C7 H19 N3 C(CCNCCCN)....
3 3TTN Kd = 14.3 nM SPD C7 H19 N3 C(CCNCCCN)....
4 3TTM Kd = 3 nM PUT C4 H12 N2 C(CCN)CN
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 141 families.
1 1A99 Kd = 2 uM PUT C4 H12 N2 C(CCN)CN
2 4JDF Kd = 6.4 mM SPD C7 H19 N3 C(CCNCCCN)....
3 3TTN Kd = 14.3 nM SPD C7 H19 N3 C(CCNCCCN)....
4 3TTM Kd = 3 nM PUT C4 H12 N2 C(CCN)CN
5 1POT Kd = 3.2 uM SPD C7 H19 N3 C(CCNCCCN)....
6 1POY Kd = 3.2 uM SPD C7 H19 N3 C(CCNCCCN)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PUT; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 PUT 1 1
2 13D 0.666667 0.8
3 16D 0.636364 0.9
4 N2P 0.636364 0.947368
5 DIA 0.583333 0.9
6 AML 0.5 0.652174
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3TTM; Ligand: PUT; Similar sites found: 50
This union binding pocket(no: 1) in the query (biounit: 3ttm.bio2) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1M0W 3GC 0.01198 0.40331 1.44509
2 3GFZ FMN 0.01211 0.41465 1.7341
3 1MXH NAP 0.004363 0.45997 1.81159
4 1MXH DHF 0.004504 0.45919 1.81159
5 2WD7 NAP 0.005586 0.43908 1.86567
6 3E4O SIN 0.01001 0.40631 1.96721
7 2BGM NAJ 0.009807 0.43309 2.15827
8 3SRV S19 0.01619 0.4028 2.16606
9 5IXJ THR 0.007839 0.44336 2.31214
10 3TXO 07U 0.006642 0.42358 2.60116
11 4UAL 3FV 0.01318 0.41409 2.60116
12 4BUZ OAD 0.036 0.4151 2.84553
13 5LXC 7AA 0.009949 0.41339 2.89017
14 3MJE NDP 0.0208 0.40493 2.89017
15 4GLL NAD 0.02213 0.41567 2.96736
16 3OJF IMJ 0.00515 0.46372 3.11284
17 1PIG AGL GLC HMC AGL GLC BGC 0.03622 0.41571 3.17919
18 1QO8 FAD 0.04347 0.40919 3.17919
19 3IHB GLU 0.005526 0.40582 3.17919
20 4D42 NAP 0.01495 0.45295 3.46821
21 4D42 W0I 0.01495 0.45295 3.46821
22 3FRK TQP 0.0452 0.40347 3.46821
23 4YWV SSN 0.03166 0.40844 3.75723
24 4Q9N 0WE 0.01284 0.41568 4.36242
25 1LDN NAD 0.03189 0.40953 4.43038
26 5K6A NAP 0.0107 0.42148 4.51389
27 3JQ9 NAP 0.02019 0.40361 4.51389
28 1PJS NAD 0.01362 0.40573 4.91329
29 4OUC 5ID 0.01084 0.41234 5.04202
30 1Y0G 8PP 0.02655 0.41689 5.2356
31 3CIF NAD 0.02951 0.40982 5.29248
32 2Q1S NAI 0.03928 0.41654 5.49133
33 5GZ9 ANP 0.02126 0.40025 5.57377
34 3HRD FAD 0.0428 0.41327 6.06061
35 3PTG 932 0.006485 0.41814 6.06936
36 4ZGS NAD 0.02486 0.40069 6.06936
37 2DBZ NAP 0.02013 0.41928 6.28743
38 2YNC YNC 0.03598 0.40743 6.35838
39 1RE8 BD2 0.03697 0.40916 6.6474
40 5HES 032 0.01822 0.40484 6.84039
41 1EKO NAP 0.03353 0.40626 6.98413
42 1EKO I84 0.03457 0.40626 6.98413
43 2H04 4UN 0.01515 0.40312 7.66773
44 1AQU A3P 0.01689 0.42031 8.41751
45 2B9H ADP 0.01105 0.4141 8.95954
46 4UIN QI9 0.02056 0.40223 9.34579
47 2C4I BTN 0.004843 0.43461 9.5941
48 4KYS VIB 0.0152 0.40062 9.82659
49 4J7Q B7N 0.0428 0.40405 12.3123
50 3MKN DNB 0.004517 0.43754 16.4557
Pocket No.: 2; Query (leader) PDB : 3TTM; Ligand: PUT; Similar sites found: 10
This union binding pocket(no: 2) in the query (biounit: 3ttm.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3OFM 4B0 0.01007 0.41107 2.28571
2 4BCM T7Z 0.01709 0.40435 2.65781
3 1XE7 GUN 0.004721 0.41312 2.95567
4 3AFN NAP 0.03197 0.41935 3.10078
5 3KN5 ANP 0.01272 0.40046 3.69231
6 3V8S 0HD 0.01794 0.40028 5.49133
7 3ZQ6 ADP ALF 0.02784 0.40389 6.17284
8 1RJD SAM 0.01982 0.40727 6.28743
9 1J3R 6PG 0.007309 0.41202 12.1053
10 2ZPT A3P 0.02695 0.43751 15.2542
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