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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 N2P 0.636364 0.947368
4 16D 0.636364 0.9
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 with APoc: 128
This union binding pocket(no: 1) in the query (biounit: 5tvm.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1LQA NDP 2.80702
2 1PK8 ATP 3.15789
3 5LPZ ADP 3.50877
4 5ZFJ 9BF 3.52423
5 5LU5 M7P 3.52941
6 5T67 SAH 3.52941
7 1L2T ATP 3.82979
8 1GVE NAP 3.85965
9 2NVA PL2 4.21053
10 5VC5 96M 4.21053
11 4B1L FRU 4.24242
12 3OJI PYV 4.70588
13 1MH5 HAL 4.70588
14 5T79 NDP 4.70588
15 1MJJ HAL 4.70588
16 2AL2 2PG 4.70588
17 2AL2 PEP 4.70588
18 6CZY PMP 4.92308
19 2ORV 4TA 5.12821
20 5A5W GUO 5.13834
21 1ZM1 BGC BGC BGC 5.80913
22 3ZNR NU9 5.84615
23 5FM0 WAQ 5.88235
24 2C91 NAP 5.88235
25 4B1M FRU FRU 5.88235
26 1VBJ NAP 5.88235
27 3B1Q NOS 6.46154
28 1M5W DXP 6.99588
29 1EC9 XYH 7.01754
30 1OPB RET 7.05882
31 1M7Y PPG 7.05882
32 1S7G NAD 7.05882
33 1XPK HMG 7.05882
34 5HTL C2E 7.05882
35 1XPM CAA 7.05882
36 6EQS BV8 7.05882
37 4V24 GYR 7.05882
38 6FXR AKG 7.05882
39 2YAB AMP 7.05882
40 3AVR OGA 7.05882
41 5MBC FMN 7.05882
42 5N0L ILE 7.05882
43 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 7.14286
44 1YRX FMN 7.43802
45 5VCV 1N1 8.23529
46 1FO3 KIF 8.23529
47 1RZM PEP 8.23529
48 4F2Q QUS 8.23529
49 4I5I NAD 8.23529
50 5EF7 5OJ 8.23529
51 2C42 PYR 8.23529
52 2C42 TPP 8.23529
53 6F6D AKG 8.42105
54 2R75 01G 8.61539
55 3OYZ ACO 8.61539
56 5XEG AKG 9.09091
57 5DQ8 FLF 9.16667
58 4QYN RTL 9.41177
59 5IXG OTP 9.41177
60 4PAB THG 9.41177
61 5NLD LBT 10.0719
62 1Y0G 8PP 10.4712
63 3JRS A8S 10.5769
64 4RFR RHN 10.5882
65 5LJB RTL 10.5882
66 3AMN CBI 10.5882
67 3AMN CBK 10.5882
68 1Z03 OCH 10.5882
69 4CQ5 TCA 10.5882
70 1H4H XYP XYS XYP 10.5882
71 2I6A 5I5 10.5882
72 1FDQ HXA 10.687
73 4Y9T PA1 10.7692
74 3NTY NAP 10.8359
75 3KDJ A8S 10.8911
76 5N2D 8J8 11.1111
77 2Q8Z NUP 11.2281
78 5W10 CMP 11.2821
79 4FG8 ATP 11.7647
80 5JNN 6LM 11.7647
81 3AXX CBI 11.7647
82 4WVO 3UZ 11.7647
83 1QD1 FON 11.7647
84 1Q23 FUA 11.7647
85 3STD MQ0 12.7273
86 3MMH SME 12.9412
87 5Y72 DST 12.9412
88 2BP1 NDP 12.9412
89 1PX8 XYP 12.9412
90 1ZB6 GST 13.6808
91 1ZT1 PHE GLU ALA ASN GLY ASN LEU ILE 14
92 4MNS 2AX 14.1176
93 4NG2 OHN 14.1176
94 3DER ALA LYS 14.1176
95 5MN0 A8S 14.3541
96 5KEW 6SB 15.2778
97 4ZOA IFM 15.2941
98 1TKK ALA GLU 15.2941
99 1EWF PC1 15.2941
100 4BVA T3 15.2941
101 3QP4 HL0 15.3846
102 2X3J X3J 15.3846
103 1EXB NDP 15.534
104 4B5W PYR 16.4062
105 4JTA NAP 16.4706
106 4C1K PEP 16.4706
107 3VMG 9CA 16.5217
108 4KXQ APR 16.6667
109 5K2M ADP 16.9811
110 2IXC TRH 17.6471
111 5G10 6DK 17.8947
112 2Z77 HE7 17.9856
113 4IE6 UN9 18.8235
114 1ZPT FAD 20
115 3E1T FAD 20
116 1GT4 UNA 20
117 5D2R 56W 20
118 1NYW DAU 20.3046
119 1X0P FAD 24.7059
120 2HFN FMN 24.8366
121 4QOM PYG 25.8824
122 2VC9 NOK 27.0588
123 4FN4 NAD 28.2353
124 3NMV PYV 28.2353
125 5UY8 8UM 31.7647
126 5UY8 AMZ 31.7647
127 1NNU NAD 33.3333
128 1NNU TCT 33.3333
Pocket No.: 2; Query (leader) PDB : 5TVM; Ligand: PUT; Similar sites found with APoc: 66
This union binding pocket(no: 2) in the query (biounit: 5tvm.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 3O3R NAP 3.52941
2 1ECE BGC BGC BGC BGC 4
3 5MUJ RAM ARA RAM 8OQ RAM GAL XXM 8PK 4.21053
4 3D72 FAD 5.36913
5 3OTI C0T 5.53846
6 5JR6 01B PRO PRO ALA NH2 5.61404
7 3MAX LLX 5.84615
8 4YAG NAI 5.88235
9 1LRH NLA 6.74847
10 4P8K FAD 7.05882
11 4P8K 38C 7.05882
12 5GP0 GPP 7.05882
13 3COW 52H 7.05882
14 1XPM HMG 7.05882
15 1E2K TMC 7.05882
16 3L9R L9R 8.16327
17 6C92 EQJ 8.23529
18 6C8T EQJ 8.23529
19 2YGO PCF 8.23529
20 3EHH ADP 8.23529
21 4EES FMN 8.23529
22 5HIP 61O 8.23529
23 1MI3 NAD 8.69565
24 1VAY AZA 8.77193
25 3IU9 T07 9.41177
26 2V63 CAP 9.41177
27 2VDH CAP 9.41177
28 1UZD CAP 9.41177
29 1UZH CAP 9.41177
30 2V68 CAP 9.41177
31 1IR2 CAP 9.41177
32 2V67 CAP 9.41177
33 2V6A CAP 9.41177
34 4R3U 3HC 9.82456
35 4R3U 3KK 9.82456
36 5Z6T NAP 10.1538
37 3B6R ADP 10.5882
38 3LPF Z77 10.5882
39 3GE7 AFQ 10.5882
40 1U6R ADP 10.5882
41 3NTY 5P3 10.8359
42 2RHQ GAX 10.8772
43 4PMZ BXP 11.7647
44 3QUG GIX 11.7647
45 2G50 PYR 12.9412
46 1RE9 DSO 14.1176
47 5ML3 DL3 14.1176
48 2HKA C3S 14.6154
49 1RBL CAP 14.6789
50 1W4R TTP 14.8718
51 3MA0 XYP 15.2941
52 3A72 AHR AHR 15.7895
53 2P9H IPT 16.4706
54 5TBM 79A 18.2609
55 2J62 GSZ 18.8235
56 4DDY DN6 21.1765
57 5EPQ OLA 21.1765
58 4DE2 DN3 21.1765
59 4UA7 3GK 21.1765
60 4UAA 3GK 21.1765
61 4DE0 0JB 21.1765
62 6BU3 3GK 21.1765
63 4DDS 0J7 21.1765
64 4DE1 0J6 21.1765
65 6BT6 3GK 21.1765
66 4DMG SAM 23.5294
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