Receptor
PDB id Resolution Class Description Source Keywords
5TVM 2.41 Å EC: 4.1.1.50 CRYSTAL STRUCTURE OF TRYPANOSOMA BRUCEI ADOMETDC/PROZYME HET TRYPANOSOMA BRUCEI BRUCEI (STRAIN 927/GUTAT10.1) ALLOSTERY PSEUDOENZYME LYASE
Ref.: RELIEF OF AUTOINHIBITION BY CONFORMATIONAL SWITCH E ENZYME ACTIVATION BY A CATALYTICALLY DEAD PARALOG. ELIFE V. 5 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PUT E:401;
F:401;
Valid;
Valid;
none;
none;
submit data
88.151 C4 H12 N2 C(CCN...
B3P B:401;
D:401;
Invalid;
Invalid;
none;
none;
submit data
282.334 C11 H26 N2 O6 C(CNC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TVM 2.41 Å EC: 4.1.1.50 CRYSTAL STRUCTURE OF TRYPANOSOMA BRUCEI ADOMETDC/PROZYME HET TRYPANOSOMA BRUCEI BRUCEI (STRAIN 927/GUTAT10.1) ALLOSTERY PSEUDOENZYME LYASE
Ref.: RELIEF OF AUTOINHIBITION BY CONFORMATIONAL SWITCH E ENZYME ACTIVATION BY A CATALYTICALLY DEAD PARALOG. ELIFE V. 5 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5TVM - PUT C4 H12 N2 C(CCN)CN
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5TVM - PUT C4 H12 N2 C(CCN)CN
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5TVM - PUT C4 H12 N2 C(CCN)CN
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 : 5TVM; Ligand: PUT; Similar sites found: 80
This union binding pocket(no: 1) in the query (biounit: 5tvm.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1LQA NDP 0.03645 0.4082 2.80702
2 5LPZ ADP 0.01867 0.40221 3.50877
3 5T67 SAH 0.04328 0.4082 3.52941
4 4ZS4 ATP 0.01556 0.40592 3.58306
5 1GVE NAP 0.03753 0.4043 3.85965
6 2NVA PL2 0.01199 0.42683 4.21053
7 5VC5 96M 0.01306 0.42207 4.21053
8 4B1L FRU 0.006481 0.40245 4.24242
9 4Q0K GA3 0.008399 0.41943 4.32099
10 3OJI PYV 0.004234 0.44334 4.70588
11 1MH5 HAL 0.01103 0.42867 4.70588
12 1MJJ HAL 0.01558 0.41766 4.70588
13 2AL2 2PG 0.009556 0.41375 4.70588
14 5A5W GUO 0.04099 0.40368 5.13834
15 1ZM1 BGC BGC BGC 0.01206 0.41391 5.80913
16 3ZNR NU9 0.02383 0.40452 5.84615
17 5FM0 WAQ 0.02194 0.41948 5.88235
18 2C91 NAP 0.04321 0.40435 5.88235
19 4B1M FRU FRU 0.01094 0.40378 5.88235
20 1VBJ NAP 0.03625 0.40344 5.88235
21 3B1Q NOS 0.03745 0.40919 6.46154
22 1M5W DXP 0.03244 0.41549 6.99588
23 4R08 UCG 0.001086 0.46561 7.05882
24 1OPB RET 0.005481 0.43746 7.05882
25 4HN1 TYD 0.007488 0.42326 7.05882
26 1XPK HMG 0.01939 0.4169 7.05882
27 1XPM CAA 0.02541 0.40653 7.05882
28 4V24 GYR 0.02318 0.40557 7.05882
29 5MBC FMN 0.01747 0.40121 7.05882
30 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.0283 0.42003 7.14286
31 5VCV 1N1 0.008257 0.43239 8.23529
32 1FO3 KIF 0.02111 0.42 8.23529
33 4I5I NAD 0.02404 0.4061 8.23529
34 5EF7 5OJ 0.01899 0.40593 8.23529
35 2R75 01G 0.0197 0.41927 8.61539
36 5DQ8 FLF 0.01536 0.41403 9.16667
37 4QYN RTL 0.007564 0.43338 9.41177
38 4PAB THG 0.02744 0.40062 9.41177
39 3JRS A8S 0.01111 0.41822 10.5769
40 4RFR RHN 0.009993 0.42162 10.5882
41 5LJB RTL 0.01204 0.41811 10.5882
42 3AMN CBI 0.01861 0.41546 10.5882
43 3AMN CBK 0.01861 0.41546 10.5882
44 1Z03 OCH 0.005885 0.40961 10.5882
45 1H4H XYP XYS XYP 0.02133 0.40327 10.5882
46 2I6A 5I5 0.02218 0.4006 10.5882
47 1FDQ HXA 0.0196 0.41831 10.687
48 4Y9T PA1 0.009473 0.40558 10.7692
49 3NTY NAP 0.007717 0.44752 10.8359
50 3KDJ A8S 0.01449 0.41754 10.8911
51 5N2D 8J8 0.02023 0.40446 11.1111
52 2Q8Z NUP 0.02501 0.40474 11.2281
53 5W10 CMP 0.005842 0.43321 11.2821
54 1ZQ5 E04 0.01436 0.44159 11.7647
55 1ZQ5 NAP 0.01436 0.44159 11.7647
56 4FG8 ATP 0.003929 0.43864 11.7647
57 5JNN 6LM 0.005128 0.43784 11.7647
58 4WVO 3UZ 0.02148 0.4166 11.7647
59 3K3K A8S 0.02382 0.40503 11.7647
60 1Q23 FUA 0.02898 0.40072 11.7647
61 3STD MQ0 0.006517 0.44173 12.7273
62 3MMH SME 0.005825 0.42964 12.9412
63 1ZB6 GST 0.01879 0.42606 13.6808
64 1ZT1 PHE GLU ALA ASN GLY ASN LEU ILE 0.03841 0.41057 14
65 4MNS 2AX 0.03978 0.41443 14.1176
66 4NG2 OHN 0.0188 0.40795 14.1176
67 5MN0 A8S 0.0127 0.41312 14.3541
68 5KEW 6SB 0.01151 0.40009 15.2778
69 1TKK ALA GLU 0.01177 0.41329 15.2941
70 4PJT 2YQ 0.03889 0.40264 15.2941
71 1EWF PC1 0.04599 0.40232 15.2941
72 2X3J X3J 0.02887 0.40464 15.3846
73 4KXQ APR 0.009951 0.42238 16.6667
74 5K2M ADP 0.008761 0.43572 16.9811
75 1ZPT FAD 0.03237 0.41195 20
76 3E1T FAD 0.03545 0.40564 20
77 1NYW DAU 0.0236 0.40035 20.3046
78 4QOM PYG 0.02962 0.40317 25.8824
79 2VC9 NOK 0.005004 0.42769 27.0588
80 3NMV PYV 0.01363 0.41154 28.2353
Pocket No.: 2; Query (leader) PDB : 5TVM; Ligand: PUT; Similar sites found: 42
This union binding pocket(no: 2) in the query (biounit: 5tvm.bio2) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1L2T ATP 0.02381 0.40341 3.82979
2 1ECE BGC BGC BGC BGC 0.02788 0.404 4
3 5T79 NDP 0.008788 0.42554 4.70588
4 3D72 FAD 0.03313 0.40429 5.36913
5 3OTI C0T 0.01297 0.42961 5.53846
6 5JR6 01B PRO PRO ALA NH2 0.011 0.40859 5.61404
7 3MAX LLX 0.03382 0.40127 5.84615
8 4YAG NAI 0.02872 0.42115 5.88235
9 1LRH NLA 0.005567 0.42822 6.74847
10 3L9R L9R 0.04969 0.40369 8.16327
11 3EHH ADP 0.01276 0.40632 8.23529
12 4EES FMN 0.01655 0.40449 8.23529
13 5HIP 61O 0.01974 0.40234 8.23529
14 1MI3 NAD 0.02555 0.41222 8.69565
15 1VAY AZA 0.009932 0.41322 8.77193
16 1LBF 137 0.02082 0.40848 8.90688
17 2V63 CAP 0.02444 0.40751 9.41177
18 2V67 CAP 0.02406 0.40698 9.41177
19 2VDH CAP 0.02695 0.40488 9.41177
20 1UZH CAP 0.0277 0.40298 9.41177
21 1IR2 CAP 0.02715 0.4021 9.41177
22 2V6A CAP 0.02906 0.40148 9.41177
23 3B6R ADP 0.01807 0.41395 10.5882
24 1U6R ADP 0.02924 0.40057 10.5882
25 3NTY 5P3 0.003657 0.46128 10.8359
26 4PMZ BXP 0.007679 0.41532 11.7647
27 1RE9 DSO 0.018 0.41424 14.1176
28 5ML3 DL3 0.04855 0.41333 14.1176
29 1RBL CAP 0.02796 0.40342 14.6789
30 1W4R TTP 0.007308 0.43241 14.8718
31 3MA0 XYP 0.007902 0.40629 15.2941
32 3A72 AHR AHR 0.01478 0.41315 15.7895
33 2P9H IPT 0.01646 0.40137 16.4706
34 2J62 GSZ 0.01355 0.42513 18.8235
35 4DDY DN6 0.009337 0.41803 21.1765
36 5EPQ OLA 0.01138 0.4176 21.1765
37 4DE2 DN3 0.008763 0.41696 21.1765
38 4UA7 3GK 0.01053 0.41459 21.1765
39 4UAA 3GK 0.01243 0.40959 21.1765
40 4DE0 0JB 0.01199 0.40717 21.1765
41 4DDS 0J7 0.01351 0.40619 21.1765
42 4DE1 0J6 0.01526 0.40608 21.1765
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