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Receptor
PDB id Resolution Class Description Source Keywords
5TVF 2.42 Å EC: 4.1.1.50 CRYSTAL STRUCTURE OF TRYPANOSOMA BRUCEI ADOMETDC/PROZYME HET IN COMPLEX WITH INHIBITOR CGP 40215 TRYPANOSOMA BRUCEI BRUCEI (STRAIN 927/GUTAT10.1) ADOMETDC CGP40215 DECARBOXYLASE 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;
B:403;
D:403;
Valid;
Valid;
Valid;
Valid;
none;
none;
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...
CGQ D:402;
B:402;
Valid;
Valid;
none;
none;
submit data
352.417 C17 H22 N9 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TVF 2.42 Å EC: 4.1.1.50 CRYSTAL STRUCTURE OF TRYPANOSOMA BRUCEI ADOMETDC/PROZYME HET IN COMPLEX WITH INHIBITOR CGP 40215 TRYPANOSOMA BRUCEI BRUCEI (STRAIN 927/GUTAT10.1) ADOMETDC CGP40215 DECARBOXYLASE 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 5TVF - CGQ C17 H22 N9 c1cc(cc(c1....
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 5TVF - CGQ C17 H22 N9 c1cc(cc(c1....
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 5TVF - CGQ C17 H22 N9 c1cc(cc(c1....
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
Ligand no: 2; Ligand: CGQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CGQ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5TVF; Ligand: PUT; Similar sites found with APoc: 28
This union binding pocket(no: 1) in the query (biounit: 5tvf.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 4ER2 IVA VAL VAL STA ALA STA 2.80702
2 4IVG ANP 3.69231
3 3DJF BC3 4.21053
4 2GBB CIT 4.48718
5 6GL8 F3Q 5.23256
6 5UC9 MYR 5.75221
7 5K0S 0OU 5.88235
8 4TQ3 GPP 6.27063
9 3QKD HI0 6.62983
10 5A1S FLC 8.23529
11 4UP3 FAD 9.41177
12 2ZIF SAM 10.5882
13 1Z0F GDP 10.5882
14 2I0G I0G 11.7647
15 4UXH T5A 11.7647
16 5CUO COA 12.9412
17 5TB5 GDP 14.1176
18 5XET ME8 16.4706
19 2X1L MET 16.4706
20 3KB6 NAD 16.4706
21 2RHO GSP 17.6471
22 1GXS BEZ 17.7215
23 4PQG UDP 18.8235
24 1GY8 UDP 18.8235
25 3RET PYR 21.1765
26 3RET SAL 21.1765
27 5Z84 PGV 34.0426
28 2GU8 796 35
Pocket No.: 2; Query (leader) PDB : 5TVF; Ligand: PUT; Similar sites found with APoc: 57
This union binding pocket(no: 2) in the query (biounit: 5tvf.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 1LQA NDP 2.80702
2 3WQV GCS GCS GCS GCS GCS 3.38462
3 3O3R NAP 3.52941
4 2NVA PL2 4.21053
5 6MJF SAH 4.21053
6 6BYM HC3 4.4335
7 3KRB NAP 4.5614
8 5T79 NDP 4.70588
9 6CZY PMP 4.92308
10 3OTI C0T 5.53846
11 2C91 NAP 5.88235
12 4H69 10Y 5.88235
13 3S2Y FMN 5.88235
14 5FLJ QUE 5.91398
15 5GP0 GPP 7.05882
16 2HFK E4H 7.05882
17 5KY3 GFB 7.5
18 5BU3 4W9 7.6087
19 1RZM PEP 8.23529
20 3EHH ADP 8.23529
21 2R75 01G 8.61539
22 1MI3 NAD 8.69565
23 2BYC FMN 9.48905
24 5K8P 6R8 10.5882
25 2DW7 SRT 10.5882
26 2OBD PCW 11.2281
27 2A1L PCW 11.4815
28 5EYK 5U5 11.7647
29 4DOO DAO 11.7647
30 2BP1 NDP 12.9412
31 4NDN PPK 12.9412
32 2HKA C3S 14.6154
33 3AJH BL3 15.2941
34 2P9H IPT 16.4706
35 4C1K PEP 16.4706
36 2CJF RP4 16.5605
37 1XC6 GAL 18.1538
38 2J62 GSZ 18.8235
39 4NZF ARB 18.8235
40 1PZ1 NAP 18.8235
41 5G4J EXT 20
42 5D2R 56W 20
43 1NYW DAU 20.3046
44 4DDY DN6 21.1765
45 4DE2 DN3 21.1765
46 4DE3 DN8 21.1765
47 4UA7 3GK 21.1765
48 4UAA 3GK 21.1765
49 4DE0 0JB 21.1765
50 6BU3 3GK 21.1765
51 6BT6 3GK 21.1765
52 4DE1 0J6 21.1765
53 4DDS 0J7 21.1765
54 4DMG SAM 23.5294
55 1X0P FAD 24.7059
56 2HFN FMN 24.8366
57 1G8K MGD 35.2941
Pocket No.: 3; Query (leader) PDB : 5TVF; Ligand: CGQ; Similar sites found with APoc: 176
This union binding pocket(no: 3) in the query (biounit: 5tvf.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3FS8 ACO 1.8315
2 2WLG SOP 3.25581
3 3ZJX BOG 3.52941
4 1RJW ETF 3.52941
5 6B92 SAH 4.08163
6 5O3Q CMP 4.16667
7 1WPY BTN 4.25532
8 3E85 BSU 4.43038
9 5A89 FMN 4.48718
10 5A89 ADP 4.48718
11 5MST FUM 4.70588
12 4C3Y ANB 4.70588
13 4C3Y FAD 4.70588
14 4XTX 590 4.81482
15 1JXN MFU 4.95868
16 5DEP UD1 5.42636
17 3A4T SFG 5.47445
18 5OX6 A1Z 5.55556
19 3KIF GDL 5.66038
20 3DUW SAH 5.8296
21 3IES M24 5.88235
22 3RHJ NAP 5.88235
23 4M37 SAH 5.88235
24 4RF7 ARG 5.88235
25 4WOE ADP 5.88235
26 2IHK CSF 5.88235
27 5KWW 6YA 5.88235
28 5FLJ QUE 5.91398
29 2DXU BT5 5.95745
30 5XVG 8FX 5.96491
31 1QPB PYM 5.96491
32 1GS5 ANP 6.20155
33 1GS5 NLG 6.20155
34 3MAG SAH 6.31579
35 3MCT SAH 6.31579
36 2P9T 3PG 6.66667
37 4GLW NMN 6.88525
38 2PWY SAH 6.97674
39 3HVJ 705 7.05882
40 5TVA COA 7.05882
41 3X0D SAH 7.05882
42 1OFL NGK GCD 7.05882
43 5U98 1KX 7.07071
44 2GN3 MAN 7.53968
45 2GN3 MMA 7.53968
46 2GNB MAN 7.53968
47 2GNM MAN 7.53968
48 5AYT L6Y 7.54717
49 1UYY BGC BGC 7.63359
50 2HRL SIA GAL SIA BGC NGA CEQ 7.87402
51 4L3L 5FI 7.89474
52 5N5D SAM 7.9646
53 3EM0 CHD 7.97101
54 5BVE 4VG 8.07018
55 6GNO XDI 8.14815
56 3L9R L9R 8.16327
57 3L9R L9Q 8.16327
58 2AG4 OLA 8.23529
59 2AG4 LP3 8.23529
60 3H0L ADP 8.23529
61 4GN8 ASO 8.23529
62 1JG3 ADN 8.23529
63 4LH0 GLV 8.23529
64 1VKF CIT 8.23529
65 1ELI PYC 8.23529
66 2GMH UQ5 8.23529
67 4F7E 0SH 8.23529
68 2I7N ACO 8.23529
69 6BC3 SIS 8.23529
70 6BC3 COA 8.23529
71 6ALW BNV 8.23529
72 5E72 SAM 8.30769
73 5FUI APY 8.33333
74 5L2M 6ZY 8.42105
75 3EFS BTN 8.42105
76 3TAY MN0 8.58896
77 1N07 FMN 8.58896
78 5THZ SAH 8.77193
79 2HNK SAH 8.78661
80 6C6O ENG 9.23077
81 4BLW SAH 9.34256
82 5WL1 CUY 9.41177
83 5WL1 D3D 9.41177
84 5ZW3 SAH 9.41177
85 2Z3U CRR 9.41177
86 1M5B BN1 9.41177
87 4C4A SAH 9.41177
88 2YRX AMP 9.41177
89 2OJW ADP 9.41177
90 1R27 MGD 9.41177
91 4M73 SAH 9.41177
92 4M73 M72 9.41177
93 4PZ2 NAD 9.41177
94 5TS5 FAD 9.41177
95 5L13 6ZE 9.47368
96 6E1Q CFA 9.47368
97 3SAO DBH 10
98 2BVE PH5 10.084
99 1HXD BTN 10.1754
100 2BJK NAD 10.1754
101 1VA6 ADP 10.5263
102 1VA6 P2S 10.5263
103 3MB5 SAM 10.5882
104 2QE0 NAP 10.5882
105 1XCL SAH 10.5882
106 5TUF TDC 10.5882
107 3NCQ ATP 10.5882
108 2IMP NAI 10.5882
109 3EFV NAD 10.5882
110 1P1C SAH 10.5882
111 3LKJ LKJ 10.6383
112 4OYA 1VE 11.0769
113 5N2D 8J8 11.1111
114 5JFL NAD 11.7647
115 1H82 FAD 11.7647
116 4YMH SAH 11.7647
117 3E9I XAH 11.7647
118 5DBV COA 11.7647
119 4I3V NAD 12
120 5XDT ZI7 12.2807
121 3JZ4 NAP 12.3077
122 5NIU 8YZ 12.5
123 5N2F 8HW 12.9032
124 3OV6 MK0 12.9231
125 3PE2 E1B 12.9412
126 4YWV SSN 12.9412
127 4PXL NAD 12.9412
128 4L2I FAD 12.9412
129 4L2I NAD 12.9412
130 3DMH SAM 12.9412
131 3DMH GMP 12.9412
132 2VVM FAD 12.9412
133 1JQ3 AAT 12.9825
134 2VL1 GLY GLY 13.2308
135 1LSH PLD 14.1176
136 3FPF MTA 14.1176
137 3FPF TNA 14.1176
138 5L2R MLA 14.1176
139 5BW4 SAM 14.1176
140 4B2Z P5S 14.1176
141 6MVU K4V 14.1176
142 5OFW 9TW 14.7982
143 3GDH SAH 14.9378
144 3Q9T FAY 15.2941
145 5LXT GTP 15.6923
146 3VZ3 NAP 16
147 3VZ3 SSN 16
148 2RKV ZBA 16.4706
149 2RKV COA 16.4706
150 4DQ2 BTX 16.4706
151 3CBC DBS 16.6667
152 5N53 8NB 16.9231
153 2YC5 6BC 17.1053
154 4WO4 JLS 17.1533
155 3QXQ CE5 17.193
156 2AZ5 307 17.5676
157 2IU8 PLM 17.6471
158 2QIA U20 17.6471
159 3SSO SAH 17.6471
160 2RCU BUJ 18.8235
161 2O07 SPD 18.8235
162 2O07 MTA 18.8235
163 4M38 SAH 19.0476
164 3I3X U22 20
165 3A7R LAQ 21.1765
166 2P1O IHP 21.25
167 2P1O NLA 21.25
168 3HRD NIO 21.7544
169 4FZV SAM 21.7573
170 1KY8 NAP 23.5294
171 3HUJ AGH 24.7059
172 1T90 NAD 25.8824
173 1CLU DBG 31.7647
174 4Z87 GDP 31.7647
175 4Z87 5GP 31.7647
176 2GU8 796 35
Pocket No.: 4; Query (leader) PDB : 5TVF; Ligand: PUT; Similar sites found with APoc: 27
This union binding pocket(no: 4) in the query (biounit: 5tvf.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1LLO NAA NAA AMI 1.8315
2 1PK8 ATP 3.15789
3 6FE1 V14 3.50195
4 5OJ7 AR6 3.85965
5 3LOO B4P 4.70588
6 4BUZ NAD 5.88235
7 1S7G NAD 7.05882
8 3Q2H QHF 7.05882
9 4K2M O1G 7.05882
10 3ZXR IQ1 7.36842
11 3ZXR P3S 7.36842
12 4I5I NAD 8.23529
13 2DKH 3HB 9.47368
14 6C8X BVR 11.1111
15 6FFK D7Z 11.1111
16 4QC6 30N 11.1732
17 5A8R TP7 11.3208
18 1PVS 7HP 11.7021
19 1D2N ANP 13.2353
20 4KXQ APR 16.6667
21 1ATL 0QI 16.8317
22 5K2M ADP 16.9811
23 3GYQ SAM 18.8235
24 5DJU FMN 19.6721
25 5F2T PLM 20
26 4CNG SAH 21.5686
27 3KV8 FAH 25.8824
Pocket No.: 5; Query (leader) PDB : 5TVF; Ligand: PUT; Similar sites found with APoc: 15
This union binding pocket(no: 5) in the query (biounit: 5tvf.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 3H7U NAP 3.38462
2 5O4F 8VE 3.52941
3 2J8Z NAP 4.70588
4 1ZM1 BGC BGC BGC 5.80913
5 4ZL4 4PK 7.05882
6 4AUT FAD 7.05882
7 5ZCM NDP DTT 8
8 5IXH OTP 9.31677
9 1M5B BN1 9.41177
10 5NCJ SIN 10.5882
11 1KGI T4A 11.0236
12 5ABF XRJ 16
13 1GT4 UNA 20
14 5EPQ OLA 21.1765
15 4QOM PYG 25.8824
Pocket No.: 6; Query (leader) PDB : 5TVF; Ligand: CGQ; Similar sites found with APoc: 168
This union binding pocket(no: 6) in the query (biounit: 5tvf.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2ART LPA AMP 3.43511
2 3GD4 FAD 3.50877
3 5T67 JHZ 3.52941
4 3IAL PR8 3.52941
5 1O6Z NAD 4.21053
6 4RT1 C2E 4.46429
7 3TWD GOB 4.5045
8 1UJP CIT 4.70588
9 1OLT SAM 4.70588
10 6GAS FAD 4.70588
11 6GFK SAH 4.78088
12 3T4L ZEA 4.81482
13 2CJU PHX 4.95868
14 5EJL C2E 5.24194
15 2PNC CLU 5.26316
16 5O2D 9HH 5.5
17 2HQM FAD 5.88235
18 3NKS ACJ 5.88235
19 3GMB FAD 5.88235
20 4L80 1VU 5.88235
21 4BG4 ADP 5.96491
22 1M15 ARG 5.96491
23 1M15 ADP 5.96491
24 1U7Z PMT 6.19469
25 4CS4 AXZ 6.20438
26 4CS4 ANP 6.20438
27 3FPZ AHZ 6.31579
28 5YJS SAL 6.66667
29 1C3X 8IG 6.76692
30 3H2B SAH 7.05882
31 5IUW IAC 7.05882
32 2UUU FAD 7.05882
33 2UUU PL3 7.05882
34 5IUW NAD 7.05882
35 1ZEA DVA DPR GLY DSN DGN DHI DTY DAS DSN 7.05882
36 1GQG DCD 7.05882
37 5H2U 1N1 7.05882
38 3ESS 18N 7.05882
39 1RP0 AHZ 7.05882
40 2GJ5 VD3 7.05882
41 4I9B NAD 7.05882
42 3ZXR IQ1 7.36842
43 3ZXR P3S 7.36842
44 4UUG PXG 7.38462
45 5THY SAH 8.07018
46 6B3V ANP 8.23529
47 5TTJ FAD 8.23529
48 5UCD NAP 8.23529
49 4KBA 1QM 8.23529
50 3SMA ACO 8.23529
51 2FY3 CHT 8.23529
52 2F1K NAP 8.24373
53 4WCX MET 8.42105
54 1N07 ADP 8.58896
55 2FV5 541 9.1954
56 3KYG 5GP 5GP 9.41177
57 2F5Z FAD 9.41177
58 2RDE C2E 9.41177
59 5HWV MBN 9.41177
60 2DFV NAD 9.41177
61 3TCT 3MI 9.44882
62 2WOX NDP 9.47368
63 1BW9 PPY 9.47368
64 1GR0 NAD 9.47368
65 1C1X HFA 9.47368
66 4JK3 NAD 9.65251
67 2NU8 COA 9.82456
68 4CE5 PDG 10.1538
69 5KVA SAM 10.5882
70 3GRU AMP 10.5882
71 5LIA 6XN 10.5882
72 2JHP SAH 10.5882
73 1I9G SAM 10.5882
74 2BII MTV 10.5882
75 5DX0 SFG 10.5882
76 5KD6 LBU 10.5882
77 3NZ1 3NY 10.5882
78 5DX8 SFG 10.5882
79 3KYF 5GP 5GP 10.5882
80 5KD6 6C7 10.5882
81 2XGT NSS 10.5882
82 1KYQ NAD 10.5882
83 1U6R ADP 10.5882
84 5DWQ SFG 10.5882
85 4RYV ZEA 10.5882
86 2ZIF SAM 10.5882
87 5ZBC FAD 10.8772
88 1GPM AMP 10.8772
89 5VM0 9EG 10.9375
90 1KGI T4A 11.0236
91 2NXE SAM 11.0236
92 3G5D 1N1 11.7647
93 5AE2 FYC 11.7647
94 1H82 GZZ 11.7647
95 3L9W AMP 11.7647
96 5N5U 7N8 11.7647
97 5C5H 4YB 11.7647
98 5J75 6GQ 11.7647
99 3K56 IS3 12.0301
100 3CM2 X23 12.3077
101 5LUN ARG 12.3077
102 5LUN OGA 12.3077
103 1NV8 SAM 12.3239
104 1BC5 SAH 12.6394
105 2VVL FAD 12.9412
106 2Z3Y F2N 12.9412
107 5Y72 DST 12.9412
108 4NV7 COA 12.9412
109 4IGQ THR M3L GLN 12.9412
110 5ULP KB1 13.0597
111 1ZB6 GST 13.6808
112 3RNM FAD 13.7931
113 3MVH WFE 14.0351
114 5KF6 NAD 14.1176
115 5J60 FAD 14.1176
116 2AOT SAH 14.1176
117 1JQD SAH 14.1176
118 4XUC SAM 14.2202
119 4XUC 43G 14.2202
120 4XIZ LPP 14.7059
121 4ONA UW1 15.0877
122 5Y4R C2E 15.1724
123 5U19 827 15.2941
124 5U19 SAH 15.2941
125 1ZQ9 SAM 15.2941
126 5EYP LOC 15.6923
127 3ACL 3F1 16.4706
128 3LAD FAD 16.4706
129 2IVD FAD 16.4706
130 5XLY C2E 16.5414
131 2XCG XCG 16.6154
132 1DL5 SAH 17.6471
133 5MBX SP5 17.6471
134 5MBX FAD 17.6471
135 2J9D ADP 17.6471
136 5KJW 53C 17.6471
137 1T7Q 152 18.8235
138 1T7Q COA 18.8235
139 1EM6 NBG 18.8235
140 1EU8 TRE 18.8235
141 4NS3 NAD 18.8235
142 4OE4 NAD 18.8235
143 4ZUL UN1 19.6923
144 1RSG FAD 20
145 3LF0 ATP 20
146 2XG5 EC5 20.6422
147 2XG5 EC2 20.6422
148 4D79 ATP 21.1765
149 2P1M IHP 21.25
150 6MPT C30 22.3529
151 5MW4 5JU 23.5294
152 4U03 GTP 23.5294
153 4U03 TLL 23.5294
154 1O9J NAD 23.5294
155 4X9X OLA 23.5294
156 5N5S NAP 24.7059
157 3KV8 FAH 25.8824
158 4GUT FAD 26.6129
159 1V3S ATP 27.0588
160 6ECT SAM 27.0588
161 6F3M NAD 27.0588
162 1S4M LUM 27.0588
163 5XIJ ANP 28.2353
164 5XIJ 873 28.2353
165 2IID FAD 29.4118
166 2IID PHE 29.4118
167 5OM2 DXT 32.5
168 4B0T ADP 32.9412
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