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Receptor
PDB id Resolution Class Description Source Keywords
4UBT 1.7 Å EC: 2.3.1.16 STRUCTURE OF THE C93S VARIANT OF THE 3-KETOACYL-COA THIOLASE FROM M. TUBERCULOSIS IN COMPLEX WITH A STEROID AND COA. MYCOBACTERIUM TUBERCULOSIS DEGRADATIVE THIOLASE STEROID-COMPLEX TRANSFERASE
Ref.: FADA5 A THIOLASE FROM MYCOBACTERIUM TUBERCULOSIS: A STEROID-BINDING POCKET REVEALS THE POTENTIAL FOR DR DEVELOPMENT AGAINST TUBERCULOSIS. STRUCTURE V. 23 21 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:404;
A:403;
C:403;
A:405;
D:402;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
CL B:405;
B:404;
D:403;
A:407;
B:403;
C:405;
A:406;
B:407;
D:404;
B:406;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
NA C:406;
Invalid;
none;
submit data
22.99 Na [Na+]
PEG C:404;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
COA C:402;
A:401;
D:401;
B:401;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
3G6 C:401;
B:402;
A:402;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
344.488 C22 H32 O3 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UBT 1.7 Å EC: 2.3.1.16 STRUCTURE OF THE C93S VARIANT OF THE 3-KETOACYL-COA THIOLASE FROM M. TUBERCULOSIS IN COMPLEX WITH A STEROID AND COA. MYCOBACTERIUM TUBERCULOSIS DEGRADATIVE THIOLASE STEROID-COMPLEX TRANSFERASE
Ref.: FADA5 A THIOLASE FROM MYCOBACTERIUM TUBERCULOSIS: A STEROID-BINDING POCKET REVEALS THE POTENTIAL FOR DR DEVELOPMENT AGAINST TUBERCULOSIS. STRUCTURE V. 23 21 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4UBT - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 4UBV - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4UBT - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 4UBV - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4UBT - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 4UBV - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 2VU0 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 1M1O - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
5 1QFL - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 1M3Z - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
7 1DM3 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
8 2WKV Kd = 128 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 1NL7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
10 2VTZ Kd = 307 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
11 1OU6 - 168 C18 H32 N2 O7 CC(=O)OCCN....
12 2VU1 - OPI C16 H30 N2 O6 CC(C)(C)C(....
13 1DLV - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
14 4XL4 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
15 6BJB - 1VU C24 H40 N7 O17 P3 S CCC(=O)SCC....
16 2IBY - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
17 2IBU - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
18 2IBW - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
19 1WL4 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
20 5BZ4 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
21 6BJA - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
22 4O9C - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: COA; Similar ligands found: 211
No: Ligand ECFP6 Tc MDL keys Tc
1 COA 1 1
2 0T1 0.894737 0.976744
3 DCA 0.893805 0.954023
4 COS 0.887931 0.977012
5 ETB 0.877193 0.920455
6 AMX 0.871795 0.988235
7 30N 0.871795 0.913979
8 CAO 0.871795 0.965909
9 CMX 0.864407 0.976744
10 SCO 0.864407 0.976744
11 ACO 0.857143 0.965909
12 FCX 0.857143 0.94382
13 FAM 0.857143 0.954545
14 HAX 0.85 0.954545
15 3KK 0.842975 0.977012
16 FYN 0.842975 1
17 SOP 0.836066 0.977012
18 MCD 0.836066 0.954545
19 OXK 0.836066 0.977012
20 CA6 0.836066 0.885417
21 COK 0.836066 0.977012
22 CO6 0.829268 0.977012
23 NMX 0.829268 0.903226
24 1VU 0.829268 0.965909
25 CMC 0.829268 0.977012
26 CAJ 0.822581 0.954545
27 SCD 0.822581 0.976744
28 2MC 0.822581 0.934066
29 2CP 0.81746 0.965909
30 A1S 0.816 0.977012
31 3HC 0.816 0.988372
32 IVC 0.816 0.988372
33 1HE 0.816 0.955056
34 MLC 0.816 0.977012
35 BCO 0.816 0.977012
36 COD 0.810345 0.988235
37 COO 0.809524 0.977012
38 MCA 0.809524 0.965909
39 CAA 0.809524 0.988372
40 YE1 0.809524 0.965517
41 MC4 0.80315 0.923913
42 SCA 0.80315 0.977012
43 CA8 0.796875 0.885417
44 COF 0.796875 0.955056
45 BYC 0.796875 0.977012
46 COW 0.796875 0.965909
47 3CP 0.796875 0.977012
48 IRC 0.796875 0.988372
49 1GZ 0.796875 0.965909
50 HGG 0.796875 0.977012
51 2KQ 0.796875 0.955056
52 BCA 0.790698 0.965909
53 4CA 0.790698 0.965909
54 FAQ 0.790698 0.977012
55 HXC 0.784615 0.955056
56 GRA 0.784615 0.977012
57 1CV 0.781955 0.977012
58 TGC 0.778626 0.965909
59 2NE 0.772727 0.955056
60 1CZ 0.772727 0.965909
61 CO8 0.772727 0.955056
62 S0N 0.772727 0.954545
63 CIC 0.772727 0.977012
64 DCC 0.766917 0.955056
65 UCC 0.766917 0.955056
66 0FQ 0.766917 0.977012
67 MYA 0.766917 0.955056
68 ST9 0.766917 0.955056
69 4CO 0.766917 0.965909
70 5F9 0.766917 0.955056
71 MFK 0.766917 0.955056
72 01A 0.761194 0.934066
73 0ET 0.761194 0.955056
74 WCA 0.755556 0.955056
75 CS8 0.755556 0.944444
76 UOQ 0.75 0.955056
77 NHW 0.75 0.955056
78 NHM 0.75 0.955056
79 4KX 0.75 0.944444
80 HDC 0.75 0.955056
81 MRR 0.744526 0.955056
82 MRS 0.744526 0.955056
83 HFQ 0.744526 0.955056
84 YNC 0.73913 0.965909
85 DAK 0.73913 0.944444
86 8Z2 0.733813 0.944444
87 NHQ 0.723404 0.988372
88 F8G 0.715278 0.913979
89 1HA 0.713287 0.955056
90 01K 0.708333 0.977012
91 COT 0.703448 0.977012
92 CCQ 0.695652 0.934066
93 CA3 0.693878 0.977012
94 7L1 0.692308 0.965909
95 CA5 0.671053 0.934066
96 UCA 0.666667 0.955056
97 93P 0.666667 0.965909
98 CO7 0.664234 0.977012
99 93M 0.64557 0.965909
100 OXT 0.634146 0.913979
101 5TW 0.607143 0.913979
102 4BN 0.607143 0.913979
103 PAP 0.603604 0.811765
104 JBT 0.598837 0.894737
105 BSJ 0.592814 0.944444
106 HMG 0.581081 0.943182
107 COA PLM 0.573333 0.922222
108 PLM COA 0.573333 0.922222
109 A3P 0.54955 0.8
110 PPS 0.547009 0.752688
111 ASP ASP ASP ILE CMC NH2 0.536585 0.932584
112 0WD 0.521739 0.788889
113 SFC 0.490683 0.955056
114 RFC 0.490683 0.955056
115 191 0.490196 0.865979
116 ACE SER ASP ALY THR NH2 COA 0.483333 0.932584
117 3AM 0.482143 0.788235
118 PTJ 0.48062 0.872093
119 4PS 0.477477 0.682353
120 A22 0.468254 0.813953
121 A2D 0.465517 0.802326
122 PUA 0.462585 0.820225
123 PAJ 0.460938 0.883721
124 ATR 0.459016 0.8
125 SAP 0.459016 0.806818
126 AGS 0.459016 0.806818
127 3OD 0.458015 0.825581
128 ADP 0.453782 0.823529
129 A2R 0.448819 0.813953
130 BA3 0.445378 0.802326
131 OAD 0.442748 0.825581
132 NA7 0.442748 0.858824
133 ATP 0.442623 0.823529
134 HEJ 0.442623 0.823529
135 AP5 0.441667 0.802326
136 B4P 0.441667 0.802326
137 AR6 0.439024 0.802326
138 APR 0.439024 0.802326
139 2A5 0.439024 0.847059
140 5FA 0.439024 0.823529
141 AQP 0.439024 0.823529
142 AN2 0.438017 0.813953
143 AT4 0.438017 0.816092
144 48N 0.435714 0.808989
145 M33 0.434426 0.813953
146 9X8 0.431818 0.806818
147 SRP 0.429688 0.837209
148 ANP 0.428571 0.804598
149 ADQ 0.427481 0.804598
150 YLB 0.426573 0.908046
151 YLP 0.425532 0.886364
152 5AL 0.425197 0.813953
153 7D3 0.425 0.793103
154 AD9 0.424 0.804598
155 APU 0.423611 0.786517
156 7D4 0.422764 0.793103
157 CA0 0.422764 0.804598
158 25L 0.422222 0.813953
159 ATF 0.421875 0.795455
160 F2R 0.421769 0.865169
161 NJP 0.421769 0.806818
162 A2P 0.421488 0.788235
163 A A A 0.421053 0.813953
164 8QN 0.419847 0.813953
165 PNS 0.419643 0.682353
166 ACP 0.419355 0.825581
167 NDP 0.417808 0.788889
168 ACQ 0.417323 0.825581
169 A1R 0.416667 0.882353
170 ATP A A A 0.416058 0.770115
171 A 0.415254 0.8
172 AMP 0.415254 0.8
173 1ZZ 0.414815 0.842697
174 NB8 0.414815 0.808989
175 TXA 0.414815 0.816092
176 FYA 0.414815 0.813953
177 DLL 0.413534 0.793103
178 00A 0.413534 0.758242
179 AHX 0.413534 0.829545
180 PAX 0.412903 0.793478
181 DQV 0.411348 0.813953
182 OMR 0.409722 0.853933
183 9ZD 0.409091 0.818182
184 25A 0.409091 0.802326
185 OOB 0.409091 0.793103
186 9ZA 0.409091 0.818182
187 NPW 0.408163 0.822222
188 6YZ 0.407692 0.825581
189 A A 0.407407 0.781609
190 WAQ 0.407407 0.860465
191 TAT 0.40625 0.816092
192 T99 0.40625 0.816092
193 AMO 0.406015 0.837209
194 4AD 0.406015 0.827586
195 A3R 0.406015 0.882353
196 FA5 0.405797 0.816092
197 YAP 0.405797 0.806818
198 B5Y 0.405797 0.786517
199 TXP 0.405405 0.829545
200 ABM 0.404959 0.781609
201 PRX 0.404762 0.825581
202 ME8 0.404412 0.842697
203 BIS 0.404412 0.818182
204 AFH 0.404255 0.78022
205 J7V 0.403846 0.778947
206 NAI 0.402778 0.777778
207 ODP 0.402685 0.78022
208 DAL AMP 0.401515 0.793103
209 AU1 0.4 0.804598
210 ADX 0.4 0.752688
211 SRA 0.4 0.784091
Ligand no: 2; Ligand: 3G6; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 3G6 1 1
2 DL4 0.695122 0.923077
3 K2B 0.641975 0.74359
4 TES 0.621622 0.868421
5 FFA 0.621622 0.868421
6 STR 0.618421 0.861111
7 1CA 0.580247 0.853659
8 TH2 0.576471 0.853659
9 ASD 0.487179 0.861111
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UBT; Ligand: 3G6; Similar sites found with APoc: 28
This union binding pocket(no: 1) in the query (biounit: 4ubt.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 4PZ6 GMP 2.00501
2 4Y24 TD2 2.5974
3 4K91 SIN 2.89017
4 1JPA ANP 3.20513
5 1UPR 4IP 3.25203
6 5WS9 OXL 3.25815
7 5GM9 CBI 3.28639
8 4LS7 1X9 4.01003
9 1YFS ALA 4.01003
10 2WBV SIA 4.2328
11 4JGP PYR 4.26065
12 4J6W C 4.87805
13 5LUB 3Y7 4.96183
14 4RUS NAG 5.46218
15 5AB7 MLC 5.51378
16 3GXA MET 6.18182
17 2G50 PYR 6.51629
18 1CT9 AMP 6.76692
19 3IR1 MET 6.93878
20 4ZXA H8N 7.7381
21 3U1T MLI 7.76699
22 6EOM ALA LYS 11.7794
23 3K0T BGC 13.986
24 4UYF 73B 15.5844
25 1MID LAP 18.6813
26 6HSP CO8 30.8271
27 6HSP COA 30.8271
28 6HSJ COA 30.8271
Pocket No.: 2; Query (leader) PDB : 4UBT; Ligand: COA; Similar sites found with APoc: 17
This union binding pocket(no: 2) in the query (biounit: 4ubt.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 4PZ6 GMP 2.00501
2 1UY4 XYP XYP XYP XYP 2.06897
3 1JPA ANP 3.20513
4 1SJD NPG 3.53261
5 2XOC ADP 3.83142
6 2WBV SIA 4.2328
7 4JGP PYR 4.26065
8 2HHP FLC 4.7619
9 5JCJ 6JM 4.86111
10 5AB7 MLC 5.51378
11 1B4P GPS 6.91244
12 2QLX RM4 8.33333
13 6EOM ALA LYS 11.7794
14 1II7 DA 14.1141
15 6HSP COA 30.8271
16 6HSJ COA 30.8271
17 6HSP CO8 30.8271
Pocket No.: 3; Query (leader) PDB : 4UBT; Ligand: 3G6; Similar sites found with APoc: 20
This union binding pocket(no: 3) in the query (biounit: 4ubt.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 3PIJ FRU 2.00501
2 2J0W ASP 2.25564
3 4KCT PYR 2.50627
4 3E4O SIN 2.62295
5 3VPD CIT 2.84698
6 2FN1 SAL 3.00752
7 4HPP GLU 3.00752
8 4IP7 FLC 3.50877
9 2AJH MET 3.57143
10 5OFW 9TW 4.03587
11 4PTN GXV 4.66472
12 1L7N ALF 4.73934
13 1LNX URI 4.93827
14 4KJG 4NP 5.01253
15 1CT9 GLN 6.76692
16 5IFK HPA 7.37179
17 2YVE MBT 8.64865
18 2C3H GLC GLC 9.18367
19 2CJU PHX 9.73451
20 3V1S 0LH 11.1801
Pocket No.: 4; Query (leader) PDB : 4UBT; Ligand: COA; Similar sites found with APoc: 6
This union binding pocket(no: 4) in the query (biounit: 4ubt.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 1UPR 4IP 3.25203
2 1OBD AMP 3.59477
3 4G0P U5P 4.7619
4 3WBZ ATP 4.79705
5 1JW0 GUA 8.22785
6 3K0T BGC 13.986
Pocket No.: 5; Query (leader) PDB : 4UBT; Ligand: COA; Similar sites found with APoc: 5
This union binding pocket(no: 5) in the query (biounit: 4ubt.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 3VSV XYP 2.75689
2 4TVD BGC 3.00752
3 1ZX5 LFR 4
4 5D63 FUC GLA GLA 5.76441
5 4OWK NGA 18.1159
Pocket No.: 6; Query (leader) PDB : 4UBT; Ligand: COA; Similar sites found with APoc: 2
This union binding pocket(no: 6) in the query (biounit: 4ubt.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4PTN PYR 4.66472
2 3C8F MT2 6.93878
Pocket No.: 7; Query (leader) PDB : 4UBT; Ligand: 3G6; Similar sites found with APoc: 12
This union binding pocket(no: 7) in the query (biounit: 4ubt.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1TB4 PEJ 1.88679
2 1VKO NAD 2.00501
3 3WN0 FUB 2.75689
4 2EAE FUC 3.7594
5 2AE2 PTO 4.23077
6 2AE2 NAP 4.23077
7 5YS9 FAD 4.26065
8 5K0A FAD 4.54545
9 5Y9D FAD 5.01253
10 4R5M 4NO 5.85106
11 5U98 1KX 9.74729
12 4NG2 OHN 15.0442
Pocket No.: 8; Query (leader) PDB : 4UBT; Ligand: COA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4ubt.bio3) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4UBT; Ligand: COA; Similar sites found with APoc: 1
This union binding pocket(no: 9) in the query (biounit: 4ubt.bio3) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 6CGN DA 2.75689
Pocket No.: 10; Query (leader) PDB : 4UBT; Ligand: 3G6; Similar sites found with APoc: 4
This union binding pocket(no: 10) in the query (biounit: 4ubt.bio3) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 5T9F TYR 3.32103
2 4N7C AEF 3.40909
3 1GTE IUR 7.01754
4 1GTE FMN 7.01754
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