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Receptor
PDB id Resolution Class Description Source Keywords
5TCI 2.45 Å EC: 4.2.1.20 CRYSTAL STRUCTURE OF TRYPTOPHAN SYNTHASE FROM M. TUBERCULOSI BRD4592-BOUND FORM MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) PLP HETEROTETRAMER AMINO ACID BIOSYNTHESIS SUBSTRATE CHANALLOSTERY STRUCTURAL GENOMICS CENTER FOR STRUCTURAL GENOMINFECTIOUS DISEASES CSGID LYASE
Ref.: A SMALL-MOLECULE ALLOSTERIC INHIBITOR OF MYCOBACTER TUBERCULOSIS TRYPTOPHAN SYNTHASE. NAT. CHEM. BIOL. V. 13 943 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MLI A:301;
E:301;
G:301;
C:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
102.046 C3 H2 O4 C(C(=...
FMT A:302;
G:302;
D:503;
F:502;
F:503;
G:303;
C:302;
H:503;
B:504;
B:503;
D:502;
B:502;
H:502;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
79V F:501;
D:501;
H:501;
B:501;
Valid;
Valid;
Valid;
Valid;
none;
none;
Atoms found LESS than expected: % Diff = 0;
none;
ic50 = 22.6 nM
282.312 C17 H15 F N2 O c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TCI 2.45 Å EC: 4.2.1.20 CRYSTAL STRUCTURE OF TRYPTOPHAN SYNTHASE FROM M. TUBERCULOSI BRD4592-BOUND FORM MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) PLP HETEROTETRAMER AMINO ACID BIOSYNTHESIS SUBSTRATE CHANALLOSTERY STRUCTURAL GENOMICS CENTER FOR STRUCTURAL GENOMINFECTIOUS DISEASES CSGID LYASE
Ref.: A SMALL-MOLECULE ALLOSTERIC INHIBITOR OF MYCOBACTER TUBERCULOSIS TRYPTOPHAN SYNTHASE. NAT. CHEM. BIOL. V. 13 943 2017
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5TCJ - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
2 5TCI ic50 = 22.6 nM 79V C17 H15 F N2 O c1ccc(c(c1....
3 5TCH - MLI C3 H2 O4 C(C(=O)[O-....
4 5TCG - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5TCJ - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
2 5TCI ic50 = 22.6 nM 79V C17 H15 F N2 O c1ccc(c(c1....
3 5TCH - MLI C3 H2 O4 C(C(=O)[O-....
4 5TCG - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
50% Homology Family (54)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1TJP - HPF C9 H14 N O7 P c1ccc(c(c1....
2 1QOQ - IGP C11 H14 N O6 P c1ccc2c(c1....
3 4Y6G - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
4 1K8Y - 13P C3 H7 O6 P C(C(=O)COP....
5 2CLM - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
6 2TYS - PLT C19 H20 N3 O7 P Cc1c(c(c(c....
7 1KFC - IPL C11 H14 N O4 P c1ccc2c(c1....
8 1C8V ic50 = 472 nM HE1 C10 H13 O4 P S c1ccc(c(c1....
9 4KKX - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
10 2CLL - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
11 3CEP - G3P IDM n/a n/a
12 2TRS - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
13 1KFJ - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
14 4HPX - F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
15 1A5S Kd = 0.35 uM FIP C11 H13 F N O4 P c1cc2c(cc1....
16 2CLI Kd = 50 uM F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
17 5BW6 - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
18 3PR2 - F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
19 1K8Z - IAG C12 H12 N2 O3 c1ccc2c(c1....
20 1CW2 ic50 = 715 nM HSP C10 H15 O5 P S c1ccc(c(c1....
21 1KFE - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
22 2J9X - G3P C3 H9 O6 P C([C@H](CO....
23 1BEU - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
24 4HT3 - F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
25 2CLK Kd = 164 uM G3H C3 H7 O6 P C([C@H](C=....
26 1A50 Kd = 0.35 uM FIP C11 H13 F N O4 P c1cc2c(cc1....
27 2CLH Kd = 87.6 uM F19 C12 H14 N O6 P S c1ccc2cc(c....
28 1C29 ic50 = 472 nM HE1 C10 H13 O4 P S c1ccc(c(c1....
29 1QOP - IPL C11 H14 N O4 P c1ccc2c(c1....
30 1K7E - IAG C12 H12 N2 O3 c1ccc2c(c1....
31 1FUY - FIP C11 H13 F N O4 P c1cc2c(cc1....
32 1A5B - IGP C11 H14 N O6 P c1ccc2c(c1....
33 2J9Y - FOO C11 H13 N2 O7 P Cc1c(c(c(c....
34 4ZQC - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
35 1KFB - IGP C11 H14 N O6 P c1ccc2c(c1....
36 2CLE Kd = 280 uM F6F C10 H11 F3 N O6 P c1cc(ccc1C....
37 1CX9 ic50 = 178 nM NHP C10 H16 N O3 P S c1ccc(c(c1....
38 2CLO - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
39 1WBJ Kd = 0.31 mM G3P C3 H9 O6 P C([C@H](CO....
40 1K3U - IAD C14 H14 N2 O5 c1ccc2c(c1....
41 2CLF Kd = 280 uM F6F C10 H11 F3 N O6 P c1cc(ccc1C....
42 4HN4 - F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
43 1UBS - SER PLP n/a n/a
44 1K7F - IAV C15 H18 N2 O3 CC(C)[C@@H....
45 2TSY - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
46 4HPJ - 1D0 C17 H20 N3 O8 P Cc1c(c(c(c....
47 1C9D ic50 = 499 nM HF1 C10 H12 F O4 P S c1cc(c(cc1....
48 4WX2 - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
49 6AM8 - TRP C11 H12 N2 O2 c1ccc2c(c1....
50 6CUZ - FEV C13 H17 N2 O7 P CC/C=C(C(=....
51 5TCJ - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
52 5TCI ic50 = 22.6 nM 79V C17 H15 F N2 O c1ccc(c(c1....
53 5TCH - MLI C3 H2 O4 C(C(=O)[O-....
54 5TCG - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MLI; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 MLI 1 1
2 OAA 0.5 0.666667
3 OXL 0.416667 0.642857
Ligand no: 2; Ligand: 79V; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 79V 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5TCI; Ligand: 79V; Similar sites found with APoc: 45
This union binding pocket(no: 1) in the query (biounit: 5tci.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 2IZ1 ATR 2.17391
2 3HYW DCQ 2.53623
3 3UWB BB2 2.5974
4 2VT3 ATP 2.7907
5 2VZ6 FEF 2.8754
6 2DUR MAN MAN 3.16206
7 2P1C GG3 3.26087
8 4UX9 ANP 3.2967
9 2VAR AMP 3.51438
10 6F5W KG1 3.52304
11 3LDW ZOL 4.29293
12 3KYQ DPV 4.52261
13 3E3U NVC 4.56853
14 1NAA ABL 5.60976
15 1NAA 6FA 5.60976
16 4JZX 476 5.7971
17 3N26 ARG 6.09756
18 3P7G MAN 6.16438
19 5G3U FDA 6.34146
20 5G3U ITW 6.34146
21 5G6U YJM 6.52174
22 3ISN EDM 6.52174
23 2Y91 98J 6.88406
24 2CJU PHX 7.43802
25 5UIU 8CG 7.73994
26 1RDL MMA 7.9646
27 1M5B BN1 7.98479
28 1T0S BML 8.13953
29 3UN3 G16 8.69565
30 2RNF UM3 9.16667
31 4M3P HCS 9.42029
32 1ZEI CRS 9.43396
33 5Y77 KYN 9.78261
34 1TV5 N8E 10.1449
35 3G5K BB2 11.2319
36 5IDB BMA 11.2676
37 5IDB MAN 11.2676
38 5OCA 9QZ 11.7647
39 1UBY DMA 12.5341
40 4JE7 BB2 14.7208
41 5MTE BB2 16.0584
42 2ZX2 RAM 16.4103
43 4LPG 1MV 16.5854
44 4NFE BEN 17.3913
45 3RMK BML 36.1446
Pocket No.: 2; Query (leader) PDB : 5TCI; Ligand: MLI; Similar sites found with APoc: 447
This union binding pocket(no: 2) in the query (biounit: 5tci.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 3LAD FAD 1.81159
2 2X68 CTE 1.81159
3 6CR2 LFV 1.81159
4 5U8U FAD 1.81159
5 6AR9 3L4 1.95122
6 2VD9 IN5 2.17391
7 2VD9 EPC 2.17391
8 4Q9N NAI 2.17391
9 1GXU 2HP 2.1978
10 4JWH SAH 2.23642
11 1V47 ADX 2.29226
12 1RYI FAD 2.35602
13 3MJY IJZ 2.53623
14 3MJY FMN 2.53623
15 4CTA ATP 2.53623
16 5KJW 53C 2.53623
17 3A5Y KAA 2.53623
18 1KYQ NAD 2.55474
19 4LUT DCS 2.5974
20 4BI7 PGA 2.72374
21 1TPY SAH 2.78746
22 3FIU AMP 2.81124
23 2FFC U5P 2.83286
24 2YPI PGA 2.83401
25 1Z41 FMN 2.89855
26 1Z48 FMN 2.89855
27 3GLC R5P 2.89855
28 1Z44 FMN 2.89855
29 4RZ3 ADP 2.89855
30 1MXH DHF 2.89855
31 6B3V 7DQ 2.89855
32 6B3V ANP 2.89855
33 2V58 LZJ 2.89855
34 3GDN FAD 2.89855
35 3GDN HBX 2.89855
36 3OA2 NAD 2.89855
37 1MXH NAP 2.89855
38 3VC1 SAH 2.89855
39 3KRU FMN 2.91545
40 1GET NAP 2.92683
41 1GET FAD 2.92683
42 4RD0 GDP 2.92683
43 2IXE ATP 2.95203
44 3FG2 FAD 2.9703
45 5L9O GOP 2.98507
46 5GJO PLP 3.04569
47 4AUT FAD 3.17073
48 2Q8Z NUP 3.21637
49 4JWF SAH 3.22581
50 5ZW7 FAD 3.23383
51 6APV 3L4 3.24074
52 1FEC FAD 3.26087
53 1ME8 RVP 3.26087
54 2JG1 ANP 3.26087
55 1GPM AMP 3.26087
56 2JGV ADP 3.26087
57 2GCE RFC 3.26087
58 2GCE SFC 3.26087
59 5C5H 4YB 3.26087
60 5O96 SAM 3.26531
61 4P86 5GP 3.27869
62 2BKX F6R 3.30579
63 1DQX BMP 3.37079
64 6FP4 FAD 3.41463
65 3MKH FAD 3.41463
66 1QK3 5GP 3.43348
67 5OCM NAP 3.43643
68 3CTL S6P 3.4632
69 4RHY 3QG 3.48259
70 3FWY ADP 3.50318
71 6F5W KG1 3.52304
72 4CW5 FMN 3.62319
73 4XP7 FNR 3.62319
74 1RQ2 CIT 3.62319
75 5OC1 FAD 3.62319
76 4EDK GTP 3.64742
77 5VN0 NAI 3.66795
78 6BVE PGA 3.67347
79 5Z2L NDP 3.67347
80 1VYP TNF 3.84615
81 1VYP FMN 3.84615
82 2BLE 5GP 3.98551
83 1DBT U5P 3.98551
84 4X9M FAD 3.98551
85 3HU3 AGS 3.98551
86 4QNW FMN 3.98551
87 1YQS BSA 3.98551
88 5IFS ADP 3.98551
89 5WS9 AMP 3.98551
90 1KBI FMN 3.98551
91 1KBI PYR 3.98551
92 2P41 SAH 3.98551
93 1UPF URF 4.01786
94 5Y5Q DUT 4.02299
95 5WP4 SAH 4.07332
96 2ZA5 2FF 4.08163
97 4JEJ 1GP 4.09836
98 4L50 D8X 4.13534
99 2CET PGI 4.14634
100 1GVF PGH 4.34783
101 5AHS COA 4.34783
102 5AHS FAD 4.34783
103 2Q3R FMN 4.34783
104 5OE4 3UK 4.34783
105 1ZFJ IMP 4.39024
106 2WPX ACO 4.42478
107 2BP1 NDP 4.44444
108 1Z2I NAD 4.46927
109 1WOQ BGC 4.49438
110 1LQA NDP 4.62428
111 1XTT U5P 4.62963
112 1BZL FAD 4.63415
113 5MSD BEZ 4.63415
114 2NVK FAD 4.63415
115 3GAY P6T 4.64396
116 4O9S 2RY 4.65116
117 4Q4K FMN 4.71014
118 1DIG L37 4.71014
119 1DIG NAP 4.71014
120 4USQ FAD 4.71014
121 5TUK FAD 4.71014
122 5K4W THR 4.71014
123 5MQ6 NDP 4.71014
124 2RDT FMN 4.71014
125 2RDT 2RD 4.71014
126 2IL4 COA 4.85437
127 3TAO PGH 4.86891
128 2VJM COA 4.87805
129 1VGR COA 4.87805
130 4JYD SAH 4.88506
131 4WCX SAM 5.07246
132 5OYA CAP 5.07246
133 4I9A NCN 5.07246
134 6C8R EQV 5.07246
135 5VM6 9EG 5.10949
136 3KJS NAP 5.12195
137 1V35 NAI 5.16717
138 1ORR NAD 5.18732
139 2B82 ADN 5.21327
140 1PZM 5GP 5.21327
141 1RP0 AHZ 5.28169
142 1ICP FMN 5.31915
143 3GCZ SAM 5.31915
144 1W8S FBP 5.32319
145 4YJI TYL 5.36585
146 2Q3O FMN 5.37084
147 3QH2 3NM 5.42986
148 1PS9 FMN 5.43478
149 2VZ0 NAP 5.43478
150 2VZ0 D64 5.43478
151 3NGL NAP 5.43478
152 4YKG FAD 5.43478
153 3B0P FMN 5.43478
154 2WD7 NAP 5.43478
155 1SQA UI1 5.43478
156 1ZOT EMA 5.43478
157 4YMZ 13P 5.57769
158 6FCH PRP 5.61798
159 3F8K COA 5.625
160 3OVR 5SP 5.70175
161 5AHN IMP 5.72597
162 1ZXM ANP 5.75
163 4IGH FMN 5.7971
164 4IGH 1EA 5.7971
165 4IGH ORO 5.7971
166 1UUO FMN 5.7971
167 1UUO BRF 5.7971
168 1UUO ORO 5.7971
169 1T9D PYD 5.7971
170 1T9D 1MM 5.7971
171 1T9D FAD 5.7971
172 1T9D P25 5.7971
173 5OCS FMN 5.7971
174 2PLK P3D 5.7971
175 3W9Z FMN 5.7971
176 1GPE FAD 5.7971
177 3QVP FAD 5.7971
178 2I3G NAP 5.7971
179 5A04 BGC 5.7971
180 5A04 NDP 5.7971
181 4XDY NAI 5.91716
182 3EAU NDP 6.11621
183 3EAU PDN 6.11621
184 1PVN MZP 6.11702
185 2Y88 2ER 6.14754
186 1F76 FMN 6.15942
187 3FC4 EDO 6.15942
188 1V59 FAD 6.15942
189 5W5R PYR 6.15942
190 2C6Q NDP 6.26781
191 2C6Q IMP 6.26781
192 2OEM 1AE 6.34146
193 5X8G S0N 6.34146
194 4IXH IMP 6.37119
195 5E9W SAH 6.41026
196 4JWJ SAH 6.43564
197 3DLG GWE 6.52174
198 2ZRU FMN 6.52174
199 4KRI SAH 6.52174
200 2HKJ RDC 6.52174
201 2C91 NAP 6.52174
202 4IPE ANP 6.52174
203 1QZR ANP 6.52174
204 4JLS 3ZE 6.57895
205 1NPD NAD 6.59722
206 1P19 IMP 6.78733
207 1OFD FMN 6.82927
208 1OFD AKG 6.82927
209 2H8Z 8CM 6.88406
210 2H8Z FMN 6.88406
211 2OO0 PLP 6.88406
212 3O84 HTJ 6.88406
213 4GID 0GH 6.88406
214 2VVL FAD 6.88406
215 2VVM FAD 6.88406
216 1WY7 SAH 6.88406
217 2HW1 ANP 6.88406
218 2TPS TPS 6.88406
219 2XGT NSS 6.88406
220 4JTA NAP 6.90691
221 5VJN IR8 6.95187
222 3AXK NDP 6.97674
223 5AHM IMP 7
224 1WDD CAP 7.03125
225 3KJI ADP 7.08661
226 4R38 RBF 7.14286
227 5N9Z CAP 7.19424
228 2Z6I FMN 7.22892
229 3OIX FMN 7.24638
230 5ERR ADP 7.24638
231 2I4O ATP 7.24638
232 2I7N ACO 7.24638
233 1FDJ 13P 7.24638
234 4WZH FMN 7.4928
235 4CJX NAP 7.52351
236 1GTE FMN 7.6087
237 1GTE IUR 7.6087
238 1YBQ BDH 7.6087
239 1ONX ASP 7.6087
240 2CDU FAD 7.6087
241 4Z24 FAD 7.6087
242 3MBI HSX 7.6087
243 3VZ3 NAP 7.6087
244 3VZ3 SSN 7.6087
245 1XDS SAM 7.6087
246 3KB6 NAD 7.6087
247 1LYX PGA 7.66129
248 1OVD ORO 7.71704
249 1OVD FMN 7.71704
250 3KDN CAP 7.80488
251 4UTW RFW 7.86026
252 4UTU LRY 7.86026
253 6EHH 2GE 7.95455
254 3C3N FMN 7.97101
255 4D57 ARG AMP 7.97101
256 1PN0 IPH 7.97101
257 1PN0 FAD 7.97101
258 1FFU FAD 7.97546
259 5EYW PGA 8.03213
260 3UWV 2PG 8.04598
261 3UCL FAD 8.04878
262 3UCL NAP 8.04878
263 3UCL CYH 8.04878
264 5JIC ADP 8.05861
265 5JIC N7E 8.05861
266 1EIX BMQ 8.16327
267 1ERB ETR 8.19672
268 1JIF CU BLM 8.19672
269 1YB5 NAP 8.26211
270 3UBM COA 8.29268
271 3VGL BGC 8.29268
272 2J3M PRI 8.33333
273 3MI2 PFU 8.33333
274 2QCD U5P 8.33333
275 4HKP TKW 8.33333
276 4HKP 16B 8.33333
277 2NVA PL2 8.33333
278 2ZPA ADP 8.33333
279 5T79 NDP 8.33333
280 2J3M ATP 8.33333
281 4JAL SAH 8.38323
282 2HSA FMN 8.45771
283 1YNQ NDP 8.51735
284 3QMN COA 8.52713
285 3EXS 5RP 8.59729
286 2OHH FMN 8.66337
287 4M52 FAD 8.69565
288 4M52 M52 8.69565
289 5CSS G3P 8.69565
290 3HF3 FMN 8.69565
291 2A8X FAD 8.69565
292 1AL8 DHP 8.69565
293 2BTM PGA 8.73016
294 1MXI SAH 8.75
295 1IR1 CAP 8.78049
296 1MO9 FAD 8.78049
297 1MO9 KPC 8.78049
298 1TUF AZ1 8.78049
299 2HJ4 PNZ 8.88889
300 3BW2 FMN 8.94309
301 1OX5 1PR 9.02439
302 1DJN FMN 9.02439
303 6BKA FMN 9.05797
304 1T3Q FAD 9.05797
305 5K04 COA 9.41177
306 3WR7 COA 9.41177
307 3G6K FAD 9.42029
308 3G6K POP 9.42029
309 1M5W DXP 9.46502
310 5LS7 ACO 9.48905
311 4CRZ ACO 9.48905
312 4X6F 3XU 9.52381
313 3IQE F42 9.54064
314 3IQE H4M 9.54064
315 1SW0 PGA 9.67742
316 5CUQ NSC 9.73783
317 5IRR GSP 9.74026
318 2GJN FMN 9.7561
319 2GJN NIS 9.7561
320 5YGE GLU 9.77011
321 5YGE ACO 9.77011
322 1UWK NAD 9.78261
323 1UWK URO 9.78261
324 1TRD PGH 10
325 4ORM 2V6 10.1449
326 4ORM FMN 10.1449
327 4ORM ORO 10.1449
328 1TV5 FMN 10.1449
329 1Q7E MET 10.1449
330 3BBH SFG 10.2439
331 1QDS PGA 10.3586
332 5GVH FMN 10.5072
333 1KY8 NAP 10.5072
334 1FS5 TLA 10.5072
335 2BNF UTP 10.5072
336 1LBF 137 10.5263
337 5J1J ANP 10.5263
338 5DYO FLU 10.5505
339 2VZZ SCA 10.5505
340 1IR2 CAP 10.7143
341 2V63 CAP 10.7143
342 2V6A CAP 10.7143
343 1GK8 CAP 10.7143
344 2VDH CAP 10.7143
345 2V68 CAP 10.7143
346 2V67 CAP 10.7143
347 3OZG SSI 10.8
348 3VKC FPQ 10.8696
349 5VJE GOS 10.8696
350 1COY FAD 10.9756
351 4KOT CE3 11.1111
352 1UZD CAP 11.194
353 2RAB FAD 11.2319
354 2Z6J FMN 11.4634
355 4AF0 IMP 11.5942
356 5J5R 6G1 11.5942
357 5J5R IMP 11.5942
358 4H8N NDP 11.6129
359 2FZW NAD 11.7962
360 2PHN GDP 11.811
361 2IYA UDP 11.9565
362 5EZ7 FAD 11.9565
363 4D9C PMP 11.9883
364 1UZH CAP 12.2951
365 4Z0G 5GP 12.3188
366 6FRN FMN 12.3188
367 3RNM FAD 12.439
368 5J5Z FAD 12.439
369 4EWN 0VR 12.6482
370 2ZFZ ARG 12.6582
371 5XDT MB3 12.6812
372 5XDT ZI7 12.6812
373 5KMS FAD 12.6812
374 3LKZ SFG 12.6812
375 1G51 AMP 12.9268
376 1MUU NAD 12.9268
377 5A5W GUO 13.0435
378 1EP2 FMN 13.0435
379 1EP2 ORO 13.0435
380 1JCM 137 13.0435
381 1MV8 NAD 13.1707
382 2EW5 Y12 13.2597
383 6G0X RAM GLC GLA NAG NDG NAG 13.4058
384 3GNE FLC 13.4921
385 1I1D COA 13.6646
386 1I1D 16G 13.6646
387 3TE4 ACO 13.7681
388 1BZY IMU 13.8249
389 3B9O FMN 13.9024
390 2F6U CIT 14.1026
391 1X1Z BMP 14.6825
392 2FLI DX5 15
393 3WGT QSC 15.2174
394 3WGT FAD 15.2174
395 1UYY BGC BGC 15.2672
396 1Z5U CMP 15.4206
397 5OOH NAP 15.534
398 5OOH 9ZZ 15.534
399 1GKZ ADP 15.5797
400 1NVT NAP 15.6794
401 4Z87 5GP 15.942
402 4ZOH MCN 16.0714
403 5XFV FMN 16.3043
404 1NJJ ORX 16.3043
405 3BXF FBP 16.4706
406 3BXF 13P 16.4706
407 1IIU RTL 16.6667
408 4A22 TD4 16.8605
409 4MAF ADX 17.029
410 4NFE BEN 17.3913
411 1Q6O LG6 17.5926
412 1BWV CAP 18.1159
413 1RBL CAP 18.3486
414 4CM8 NAP 18.4028
415 5JCJ NAP 18.4028
416 4CM4 NAP 18.4028
417 3BMQ NAP 18.4028
418 5K6A NAP 18.4028
419 4CMI NAP 18.4028
420 3JQ7 NAP 18.4028
421 3BMO NAP 18.4028
422 5JDC NAP 18.4028
423 5JDI NAP 18.4028
424 3JQF NAP 18.4028
425 4CLR NAP 18.4028
426 3JQA NAP 18.4028
427 3JQB NAP 18.4028
428 3BMN NAP 18.4028
429 3JQ8 NAP 18.4028
430 4CME NAP 18.4028
431 4CM9 NAP 18.4028
432 3JQ9 NAP 18.4028
433 2JBH 5GP 18.4783
434 2HMT NAI 18.75
435 1LOR BMP 19.2982
436 4LHW GNP 21.2644
437 3ZJ0 ACO 21.8447
438 1J0D 5PA 23.7537
439 1W85 TDP 24.4898
440 3NKV GNP 24.5714
441 3AD8 FAD 26.2626
442 3AD8 PYC 26.2626
443 1NNU TCT 28.3333
444 1NNU NAD 28.3333
445 2F5Z FAD 35.9375
446 1V7C HEY 36.1823
447 4NAE 1GP 40.4444
Pocket No.: 3; Query (leader) PDB : 5TCI; Ligand: MLI; Similar sites found with APoc: 134
This union binding pocket(no: 3) in the query (biounit: 5tci.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1RYI GOA 2.35602
2 4XPL ACO 2.45399
3 2BSA FAD 2.53623
4 2BSA NAP 2.53623
5 1OS1 ATP 2.53623
6 2ZKJ ADP 2.53623
7 4XDA ADP 2.589
8 5NDF UDP 2.68293
9 2DBZ NAP 2.69461
10 3A7R LAQ 2.89855
11 5C9P FUC 2.89855
12 3NTA COA 2.89855
13 4I54 1C1 3.26087
14 5K5Z ANP 3.26087
15 3AB1 FAD 3.33333
16 4HBM 0Y7 3.33333
17 1JXZ BCA 3.34572
18 5AE2 FAD 3.41463
19 1EB1 ZAL PRO MMO 3.50195
20 5NMX NAP 3.62319
21 1D2N ANP 3.67647
22 3D3W NAP 3.68852
23 4V15 PLP 3.69393
24 2E7Z MGD 3.90244
25 3OTH TYD 3.90244
26 2PEZ DAT 3.91061
27 1XG5 NAP 3.94265
28 1KBJ FMN 3.98551
29 3DEF GDP 4.19847
30 3LZW FAD 4.21687
31 2VBQ BSJ 4.24242
32 3MF2 AMP 4.33526
33 1R6D DAU 4.34783
34 2Z49 AMG 4.34783
35 6DVH FMN 4.34783
36 4AP3 FAD 4.39024
37 4AP3 NAP 4.39024
38 4ZLU 4PW 4.39024
39 4ZLU ADP 4.39024
40 2WPW ACO 4.42478
41 4JDR FAD 4.63415
42 2X61 CH 4.65116
43 3Q9T FAY 4.71014
44 1QO8 FAD 4.71014
45 2EQA AMP 4.71014
46 3S5W NAP 4.71014
47 1H65 GDP 4.81482
48 3CQD ATP 4.85437
49 3FPZ AHZ 4.90798
50 2OZE AGS 5.03356
51 1KPG SAH 5.07246
52 1D4D FAD 5.07246
53 9LDT NAD 5.07246
54 1W5T ANP 5.12195
55 1W5T ADP 5.12195
56 2C31 TZD 5.36585
57 2C31 ADP 5.36585
58 5WM2 SAL 5.43478
59 1KPH SAH 5.43478
60 4NV7 COA 5.43478
61 1NE7 AGP 5.43478
62 1TDF FAD 5.43478
63 1GVE NAP 5.50459
64 1NAA 6FA 5.60976
65 4M73 SAH 5.93472
66 4M73 M72 5.93472
67 3ACC 5GP 6.07735
68 3F8D FAD 6.15942
69 4LX0 BEF GDP 6.21469
70 3PT9 SAH 6.34146
71 5NN0 92H 6.42722
72 1LSS NAD 6.42857
73 1XKQ NDP 6.42857
74 3AYI HCI 6.52174
75 3AYI FAD 6.52174
76 5G5G MCN 6.52174
77 1FP6 ADP 6.57439
78 2GOU FMN 6.57534
79 1TIQ COA 6.66667
80 1OYB HBA 6.75
81 1OYB FMN 6.75
82 5GSN NAP 7.07317
83 5GSN FAD 7.07317
84 3RG9 WRA 7.08333
85 3RG9 NDP 7.08333
86 4LNU GTP 7.31707
87 3RYC GTP 7.31707
88 5I34 GDP 7.31707
89 2BEK ATP 7.393
90 5VSM MET 7.54717
91 2CDU ADP 7.6087
92 2DC1 NAD 7.62712
93 5T8U LPA 7.77778
94 3UOY NAP 7.97101
95 3UOY FAD 7.97101
96 2CNT COA 8.125
97 4ZGS NAD 8.29016
98 1AL8 FMN 8.69565
99 2B4B COA 8.77193
100 3NTD COA 8.78049
101 1BW9 PPY 8.98876
102 1C1X HFA 9.01408
103 6GNO XDI 9.05797
104 2OFW ADX 9.61539
105 5L3R GCP 9.63455
106 1ZC3 GNP 9.71429
107 6GAS FAD 9.96979
108 1B7Y FYA 10.2857
109 1O94 ADP 10.5072
110 5WGR FAD 10.5072
111 5LRT ADP 10.8696
112 2RAB NAD 11.2319
113 1PI5 SM2 11.2319
114 5LMC FMN 11.5942
115 4V03 ADP 11.6732
116 1WWZ ACO 12.5786
117 5XDT GDP 12.6812
118 2GVC FAD 12.6829
119 2I0K FAD 12.6829
120 2Q4V ACO 12.9412
121 2C7G FAD 13.0435
122 2C7G ODP 13.0435
123 1H74 ADP 13.1757
124 1TH8 ADP 13.7931
125 5E1M PRO PRO LYS ARG ILE ALA 14.1079
126 5E1M SAH 14.1079
127 1PQ7 ARG 14.2857
128 4OLT GCS GCS GCS GCS GCS GCS 15.7258
129 2PXX SAH 16.2791
130 3JQG NAP 18.4028
131 3QFA FAD 18.9655
132 5G5W R8C 22.1014
133 3AD8 NAD 26.2626
134 1TZJ A3B 26.6272
Pocket No.: 4; Query (leader) PDB : 5TCI; Ligand: 79V; Similar sites found with APoc: 38
This union binding pocket(no: 4) in the query (biounit: 5tci.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 6F7L FAD 1.44928
2 5L2R MLA 2.43902
3 4Y3O OGA 2.53623
4 5C9P FUC 2.89855
5 1CZA ADP 3.41463
6 4GQP B40 3.61446
7 2PFZ PCA 3.62319
8 5ARK UMP 3.73134
9 2H21 SAM 3.98551
10 3VYK MMA MAN NAG MAN NAG NAG 4.65116
11 3WH2 FLC 4.7619
12 1J84 BGC BGC BGC BGC 5
13 6BE0 COA 5.29801
14 1ZX5 LFR 5.33333
15 2Q4X HMH 5.42986
16 1WUU GLA 5.43478
17 4Z7X 3CX 5.46218
18 4CCN OGA 5.71429
19 1PVN MZP 6.11702
20 1SJD NPG 6.15942
21 2X8S AHR AHR AHR 6.82927
22 3AXM 6PG 6.97674
23 1VBJ CIT 7.11744
24 2YG3 FAD 7.24638
25 5NXX 3Q7 7.46269
26 4NMC 2OP 7.56098
27 4NMC FAD 7.56098
28 4XFR CIT 7.72834
29 5OD2 GLC 7.80488
30 3CL7 HYN 9.09091
31 2X2T GAL NGA 9.15033
32 3SQP 3J8 10.1449
33 5OFW 9TW 11.6592
34 5N53 8NB 13.3333
35 2WCV FUC 13.5714
36 2PEL LBT 14.4068
37 2ITM XUL 14.8551
38 4WQQ MAN 19.1489
Pocket No.: 5; Query (leader) PDB : 5TCI; Ligand: 79V; Similar sites found with APoc: 17
This union binding pocket(no: 5) in the query (biounit: 5tci.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 3CXO 1N5 2.89855
2 3KL3 GCU 2.89855
3 4DR9 BB2 3.125
4 5U5G 7VD 3.62319
5 5FPE 3TR 4.65116
6 2F2G HMH 5.42986
7 2OKL BB2 5.43478
8 6CB2 OLC 5.46075
9 6F7X MFU 5.55556
10 5G1N PAL 5.7971
11 2GJP MAL 5.85366
12 6GNF GLC 5.88235
13 4D52 GXL 6.88406
14 4DD8 BAT 10.5769
15 3ZPG 5GP 10.733
16 3CYQ AMU 10.8696
17 1S17 GNR 22.2222
Pocket No.: 6; Query (leader) PDB : 5TCI; Ligand: MLI; Similar sites found with APoc: 50
This union binding pocket(no: 6) in the query (biounit: 5tci.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 4P8K FAD 2.92683
2 4P8K 38C 2.92683
3 3L9W AMP 2.92683
4 4EI7 GDP 3.26087
5 2QA1 FAD 3.90244
6 3QO8 SSA 3.98551
7 4CL6 7SB 4.09357
8 4I4Z 2NE 4.36364
9 1X87 NAD 4.63415
10 4A1O JLN 4.71014
11 3OJO NAD 4.71014
12 1KYZ SAH 4.71014
13 2IU8 PLM 4.71014
14 4UTG ANP 4.91329
15 2WOE AR6 5.35117
16 5E72 SAM 5.43478
17 1Q1R FAD 5.43478
18 5NII FAD 5.50162
19 2YKL NLD 5.55556
20 5JPH COA 5.55556
21 1NAA ABL 5.60976
22 2VBU CDP 5.88235
23 1QY1 PRZ 6.52174
24 4KCF FMN 6.88406
25 1ADO 13P 6.88705
26 1FDJ 2FP 7.24638
27 2Y4O DLL 7.6087
28 4ELG 52J 7.83133
29 5H4J FKM 7.92683
30 1EWJ BLM 7.93651
31 4MOP 2H5 9.26829
32 1D6S PLP MET 9.62733
33 1D6S MET PLP 9.62733
34 2C94 TSF 10
35 3O9Z NAD 10.1449
36 3O9Z AKG 10.1449
37 5TBM 79A 10.2564
38 2BRY FAD 10.5072
39 1C0I FAD 10.8696
40 1C0I BE2 10.8696
41 3D36 ADP 11.4754
42 1YRE COA 12.1827
43 4DXD 9PC 12.6812
44 6CS8 F9Y 13.0435
45 2CBZ ATP 13.0802
46 3A5Z KAA 13.6126
47 1ZK7 FAD 14.1304
48 4LFL TG6 16.2791
49 1N07 ADP 19.6319
50 5B3A 0JO 24.6787
Pocket No.: 7; Query (leader) PDB : 5TCI; Ligand: 79V; Similar sites found with APoc: 13
This union binding pocket(no: 7) in the query (biounit: 5tci.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 4ZUL UN1 2.19512
2 2NYA MGD 2.53623
3 1Q6I FK5 3.57143
4 3CGD FAD 3.65854
5 3CGD COA 3.65854
6 4ITU 1HS 3.71747
7 3UYW TAU 3.73832
8 6E1Q CFA 5.43478
9 5Z2F PDC 5.66038
10 2V57 PRL 7.36842
11 2C2A ADP 8.13953
12 5KTI TRE 6X6 10.0671
13 3TD3 GLY 16.2602
Pocket No.: 8; Query (leader) PDB : 5TCI; Ligand: MLI; Similar sites found with APoc: 55
This union binding pocket(no: 8) in the query (biounit: 5tci.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 1OS1 PYR 2.53623
2 4AVB ACO 2.53623
3 2WSI FAD 2.89855
4 3RUV ANP 3.65854
5 5VN0 FAD 3.66795
6 1TL2 NDG 3.81356
7 3OQJ 3CX 3.89105
8 5I39 FAD 3.92157
9 4JD3 PLM 4.34783
10 5VHC BEF ADP 4.39024
11 2NVK NAP 4.63415
12 5TC4 NAD 4.71014
13 4NSQ COA 4.73684
14 3QV1 NAD 4.87805
15 3KJS DQ1 5.12195
16 1I1N SAH 5.30973
17 1IWE IMP 5.43478
18 5CEO 50D 5.43478
19 1SZ2 BGC 5.7971
20 4FBL SPD 5.7971
21 1ON3 MCA 5.7971
22 5UY8 AMZ 5.99002
23 5TUF FAD 6.15942
24 3BNK FMN 6.63265
25 3RFV NAI 6.74157
26 4WZA ACP 6.88406
27 4WZA ADP 6.88406
28 5XXS COA 7.57576
29 2DKH FAD 7.6087
30 4RLQ 3SK 7.6087
31 3K7S R52 8.37989
32 5FVJ ACO 8.43373
33 3KIF GDL 8.49057
34 5WB6 9ZM 8.60656
35 4PTZ FMN 8.90052
36 3ICT ADP 9.05797
37 3ICS ADP 9.05797
38 3KIH GDL 9.27835
39 2GMH UQ5 9.78261
40 2JFN UMA 9.82456
41 1RJ9 GCP 10
42 5W8Q BU4 10.1449
43 1BOB ACO 10.1449
44 1E6E FAD 10.1562
45 3BBD SAH 10.2439
46 2GAG NAD 11.2319
47 1T5B FMN 11.9403
48 5JCA FAD 11.9565
49 4L8V NAP 11.9565
50 2WC1 FMN 12.6374
51 1G51 AMO 12.9268
52 3VX3 ADP 14.9194
53 2EFE GNH 18.7845
54 5I7A 68Q 19.0184
55 1QSM ACO 30.9211
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