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Receptor
PDB id Resolution Class Description Source Keywords
4QYS 1.94 Å EC: 4.2.1.20 TRPB2 ENZYMES SULFOLOBUS SOLFATARICUS P2 ENZYME EVOLUTION FUNCTIONAL ANNOTATION TRYPTOPHAN SYNTHASE
Ref.: TRPB2 ENZYMES ARE O-PHOSPHO-L-SERINE DEPENDENT TRYP SYNTHASES BIOCHEMISTRY V. 53 6078 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PLR B:501;
Valid;
none;
submit data
233.158 C8 H12 N O5 P Cc1c(...
PLP SEP A:501;
Valid;
none;
submit data
412.184 n/a P(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QYS 1.94 Å EC: 4.2.1.20 TRPB2 ENZYMES SULFOLOBUS SOLFATARICUS P2 ENZYME EVOLUTION FUNCTIONAL ANNOTATION TRYPTOPHAN SYNTHASE
Ref.: TRPB2 ENZYMES ARE O-PHOSPHO-L-SERINE DEPENDENT TRYP SYNTHASES BIOCHEMISTRY V. 53 6078 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4QYS - PLP SEP n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4QYS - PLP SEP n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4QYS - PLP SEP n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PLR; Similar ligands found: 59
No: Ligand ECFP6 Tc MDL keys Tc
1 PLR 1 1
2 PLP 0.58 0.895833
3 GT1 0.576923 0.846154
4 PZP 0.568627 0.86
5 PXP 0.568627 0.843137
6 PMP 0.557692 0.781818
7 P0P 0.557692 0.895833
8 AN7 0.47541 0.86
9 EPC 0.47541 0.88
10 PLG 0.467742 0.704918
11 FOO 0.467742 0.796296
12 IN5 0.467742 0.803571
13 EXT 0.467742 0.781818
14 2BK 0.454545 0.745763
15 2BO 0.454545 0.745763
16 TLP 0.454545 0.745763
17 4LM 0.453125 0.8
18 0JO 0.453125 0.754386
19 PDA 0.446154 0.775862
20 PP3 0.446154 0.775862
21 F0G 0.446154 0.846154
22 PDD 0.446154 0.775862
23 P1T 0.446154 0.671875
24 MPM 0.446154 0.830189
25 PY5 0.441176 0.6875
26 PLA 0.441176 0.714286
27 33P 0.439394 0.758621
28 IK2 0.439394 0.671875
29 FEV 0.439394 0.785714
30 KOU 0.439394 0.754386
31 EVM 0.432836 0.741379
32 P3D 0.432836 0.716667
33 HCP 0.432836 0.754386
34 5PA 0.432836 0.671875
35 PLS 0.432836 0.704918
36 PMH 0.432836 0.605634
37 ILP 0.428571 0.721311
38 PGU 0.428571 0.68254
39 PDG 0.428571 0.68254
40 7XF 0.428571 0.68254
41 PPD 0.426471 0.704918
42 C6P 0.426471 0.704918
43 MP5 0.425926 0.678571
44 QLP 0.422535 0.641791
45 LPI 0.422535 0.681818
46 PY6 0.416667 0.692308
47 PL6 0.414286 0.767857
48 6DF 0.414286 0.862745
49 PXG 0.413333 0.704918
50 N5F 0.410959 0.671875
51 ORX 0.410959 0.671875
52 Z98 0.408451 0.704918
53 PFM 0.408451 0.754386
54 FEJ 0.408451 0.8
55 CBA 0.408451 0.68254
56 P89 0.407895 0.725806
57 PE1 0.405405 0.671875
58 PMG 0.402778 0.692308
59 PL2 0.402778 0.661538
Ligand no: 2; Ligand: PLP SEP; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 SEP PLP 1 1
2 PLP SEP 1 1
3 PLP CYS 0.791045 0.95
4 LEU PLP 0.757143 0.934426
5 GLU PLP 0.736111 0.934426
6 PLP MET 0.716216 0.863636
7 PLP 2TL 0.680556 0.933333
8 PLP BH2 0.671233 0.933333
9 ASP PLP 0.506173 0.864407
10 PLP SUO 0.505495 0.863636
11 PLP 2KZ 0.5 0.885246
12 CAN PLP 0.488372 0.876923
13 ACZ PLP 0.446809 0.904762
14 TZA PLP 0.446809 0.904762
15 GAB PLP 0.444444 0.870968
16 GBC PLP 0.444444 0.870968
17 PMP 0.405405 0.85
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QYS; Ligand: PLR; Similar sites found with APoc: 162
This union binding pocket(no: 1) in the query (biounit: 4qys.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2YPI PGA 1.21457
2 3WMX NAD 1.39665
3 5KGS 6SR 1.58371
4 2OG2 MLI 1.94986
5 4UP4 NAG 1.99501
6 4UP4 NDG 1.99501
7 4UP4 GAL NAG 1.99501
8 3WGT FAD 2.01729
9 1LVL FAD 2.0362
10 1EU1 GLC 2.0362
11 4JB1 NAP 2.05882
12 4JB1 FAD 2.05882
13 3BP1 GUN 2.06897
14 5EXK MET 2.1148
15 5MB4 NDG 2.24439
16 5MB4 NAG 2.24439
17 6BSX E7S 2.24719
18 1DJN FMN 2.26244
19 4M00 SUC 2.26244
20 3B9Q MLI 2.31788
21 5Y1G NAD 2.43902
22 3OA2 NAD 2.51572
23 1WPQ 13P 2.5788
24 4RFM 3P6 2.63158
25 2WZF BGC 2.66667
26 1D4D FAD 2.71493
27 5D63 FUC GLA GLA 2.73038
28 3MBI HSX 2.78746
29 5EYW PGA 2.81124
30 2CYC TYR 2.93333
31 3JU6 ARG 2.94118
32 5AE2 FAD 2.94118
33 5HSA FAS 2.94118
34 3GC8 B45 2.97297
35 2PS1 ORO 3.09735
36 1G6H ADP 3.11284
37 5AK0 8V1 3.16742
38 6F97 FAD 3.16742
39 5KUT GDP 3.1746
40 5V8E CIT 3.23625
41 4HE2 AMP 3.25444
42 4P83 U5P 3.2967
43 1XPK HMG 3.35052
44 3N6M GTP 3.39367
45 2NYA MGD 3.39367
46 2UUU FAD 3.59589
47 2UUU PL3 3.59589
48 2D2F ADP 3.6
49 4JUI EGR 3.61702
50 4IXH IMP 3.61991
51 2JGV ADP 3.61991
52 1SW0 PGA 3.62903
53 1LYX PGA 3.62903
54 1Q6O LG6 3.7037
55 3UWV 2PG 3.83142
56 5GVR LMR 3.84615
57 4AVB ACO 3.9039
58 4YMZ 13P 3.98406
59 2BES RES 4.06977
60 4AF0 IMP 4.0724
61 2C3H GLC GLC 4.08163
62 3B5J 12D 4.11523
63 1JI0 ATP 4.16667
64 3MMH SME 4.19162
65 5H4S RAM 4.22535
66 1L7N ALF 4.2654
67 5D85 P1T 4.29448
68 1Q19 SSC 4.29864
69 2BTM PGA 4.36508
70 4NAT 2W5 4.375
71 4WOP CTP 4.44444
72 2Q8M AMP 4.52489
73 4LZJ 22H 4.62046
74 4BI7 PGA 4.66926
75 4OOE FOM 4.70297
76 1PVN MZP 4.78723
77 5KY3 GFB 4.78873
78 1DQX BMP 4.86891
79 5YJS SAL 4.87179
80 4U00 ADP 4.91803
81 6ARJ SAH 5.15759
82 2R42 FPS 5.31646
83 5UY8 AMZ 5.42986
84 4WHZ 3NL 5.45455
85 2I6U NVA 5.53746
86 4D9C PMP 5.55556
87 3AB4 THR 5.61798
88 2FXV 5GP 5.6701
89 2C6Q NDP 5.69801
90 5ODQ 9SB 5.71429
91 4GKY MAN 5.74713
92 5AHM IMP 5.75
93 2BNE U5P 5.80913
94 5NII FAD 5.82524
95 1J0D 5PA 5.8651
96 5K4W THR 5.919
97 5K4W NAI 5.919
98 3A4V NAD 5.99369
99 3A4V PYR 5.99369
100 3C3N FMN 6.08974
101 4C12 ADP 6.1086
102 2JK0 ASP 6.15385
103 4KOT CE3 6.17284
104 1I1N SAH 6.19469
105 1IH7 GMP 6.33484
106 1WDK ACO 6.33484
107 2FHK MFN 6.41892
108 1V0C ACO 6.93069
109 1V0C KNC 6.93069
110 3HRD MCN 6.9697
111 4B2D FBP 7.01357
112 1JXN MFU 7.02479
113 1OJ4 ANP 7.06714
114 2OFW ADX 7.21154
115 3TAO PGH 7.49064
116 5LQ8 GB 7.80142
117 1G8S MET 7.82609
118 2PZE ATP 7.86026
119 1UM0 FMN 7.94521
120 1V7C HEY 7.97721
121 5AOA PPI 8.04196
122 3TD3 GLY 8.13008
123 1QF9 C5P 8.24742
124 1QF9 ADP 8.24742
125 1QF9 ALF 8.24742
126 1FIW PBZ 8.27586
127 5BWD FUM 8.33333
128 4Y30 49L 8.54701
129 4Y30 SAH 8.54701
130 3PC3 P1T 8.59729
131 4Z87 5GP 8.59729
132 4GK9 MAN BMA MAN MAN MAN 8.60215
133 4TQK NAG 8.62069
134 3VC3 C6P 8.72093
135 5DEP UD1 8.91473
136 2V7B BEZ 9.04977
137 4NAE 1GP 9.33333
138 3MQG ACO 9.375
139 1QDS PGA 9.56175
140 2AWN ADP 9.72851
141 6BVE PGA 9.79592
142 3QF7 ANP 10
143 3LN9 FLC 10.0719
144 4WZA ADP 10.1449
145 4WZA ACP 10.1449
146 3GD8 GOL 10.3139
147 1LH0 PRP 10.3286
148 4QC6 30N 10.6145
149 1XTT U5P 11.5741
150 1H74 ADP 12.1622
151 1OIJ AKG 12.9568
152 2V2G BEZ 13.7339
153 1N62 MCN 13.8554
154 6C2Z P1T 13.8667
155 4GNC ASO 14.0468
156 1VBO MAN MAN MAN 17.4497
157 1D6S MET PLP 17.7019
158 1D6S PLP MET 17.7019
159 1JJ7 ADP 19.2308
160 5B3A 0JO 20.8226
161 4D9M 0JO 21.1055
162 3ZEI AWH 33.5484
Pocket No.: 2; Query (leader) PDB : 4QYS; Ligand: PLP SEP; Similar sites found with APoc: 261
This union binding pocket(no: 2) in the query (biounit: 4qys.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZEI CRS None
2 2YPI PGA 1.21457
3 5O4F 8VE 1.55039
4 2BOY BHO 1.5748
5 3EQO LGC 1.58371
6 3N71 SFG 1.58371
7 1F6D UDP 1.59574
8 2FN1 SAL 1.60183
9 1C9K 5GP 1.66667
10 6FU4 HSM 1.73913
11 4X1B MLI 1.80995
12 4PFT MAB 1.80995
13 5DNC ASN 1.80995
14 2OG2 MLI 1.94986
15 4YMJ 4EJ 1.97368
16 4UP4 GAL NAG 1.99501
17 3K5X P8D 2
18 2R09 4IP 2.01729
19 1EU1 GLC 2.0362
20 4IV9 TSR 2.0362
21 5CAD PCA 2.04082
22 5JY4 ISC 2.04604
23 3BP1 GUN 2.06897
24 4LUT DCS 2.07792
25 4JP3 CIT 2.09205
26 2FGQ MLT 2.10843
27 5EXK MET 2.1148
28 5MB4 NAG 2.24439
29 5MB4 NDG 2.24439
30 6BSX E7S 2.24719
31 4M00 SUC 2.26244
32 4ZUL UN1 2.26244
33 5H2U 1N1 2.26244
34 1OHE ACE ALA SEP PRO 2.29885
35 4CNK MEU 2.30179
36 2R0D 4IP 2.30548
37 3B9Q MLI 2.31788
38 1KW6 BPY 2.39726
39 4ICS TRP GLY 2.42131
40 4WA2 SIA GAL NAG 2.48869
41 3LTW HLZ 2.5
42 4Z1D PEP 2.53623
43 1WPQ 13P 2.5788
44 1DQN IMU 2.6087
45 1JT2 FER 2.61194
46 3R3V FAH 2.61438
47 2WPB ZZI 2.63158
48 5CDH TLA 2.67857
49 1U1W 3HA 2.68456
50 6F90 MVL 2.71493
51 3HQP FDP 2.71493
52 4TVD BGC 2.71493
53 3MBI HSX 2.78746
54 1VB3 KPA 2.80374
55 5EYW PGA 2.81124
56 3WUC GLC GAL 2.91971
57 1PMO PLR 2.94118
58 1US2 XYP XYP XYP XYP 2.94118
59 4K38 SAM 2.97297
60 4K7O EKZ 2.97619
61 1V6A TRE 3.01205
62 1OYJ GSH 3.0303
63 5K8P 6R8 3.05882
64 2PS1 ORO 3.09735
65 1FHX 4IP 3.10078
66 1G6H ADP 3.11284
67 3PIJ FRU 3.16742
68 5HJQ I3P 3.19149
69 3FYP PEP 3.21429
70 6HT0 GQ8 3.22581
71 1B7A OPE 3.22581
72 4L77 CNL 3.26633
73 4P83 U5P 3.2967
74 4TWP AXI 3.32103
75 2OEM 1AE 3.38983
76 3N6M GTP 3.39367
77 1CT9 GLN 3.39367
78 5WXU FLC 3.39367
79 4DE1 0J6 3.42205
80 4DE3 DN8 3.42205
81 2FCR FMN 3.46821
82 2BO4 FLC 3.52645
83 2HJ9 AI2 3.53982
84 1YRE COA 3.5533
85 2D2F ADP 3.6
86 1MO9 KPC 3.61991
87 1MO9 FAD 3.61991
88 5DEQ ARA 3.61991
89 5A1S FLC 3.61991
90 4IXH IMP 3.61991
91 1JA9 PYQ 3.64964
92 5NNW GCS 3.65297
93 4XH0 ADP 3.72208
94 4M8D 23J 3.80228
95 5HVJ ANP 3.80952
96 1J1R ADE 3.83142
97 5GVR LMR 3.84615
98 2W8Q SIN 3.90144
99 4AVB CMP 3.9039
100 5XCZ GLC BGC 3.91061
101 4E1O PLP PVH 3.9501
102 1FAO 4IP 3.96825
103 4YMZ 13P 3.98406
104 1WAP TRP 4
105 2QS8 MET 4.06699
106 2BES RES 4.06977
107 4AF0 IMP 4.0724
108 2C3H GLC GLC 4.08163
109 1M5W DXP 4.11523
110 3B5J 12D 4.11523
111 1JI0 ATP 4.16667
112 2HIM ASN 4.18994
113 3NOJ PYR 4.20168
114 3RK1 ATP 4.21941
115 1O9U ADZ 4.28571
116 5D85 P1T 4.29448
117 5BU2 AMP 4.29864
118 2Q8M AMP 4.52489
119 5NM7 GLY 4.52489
120 4KTP BGC 4.52489
121 5JOX EDG 4.52489
122 3BY9 SIN 4.61538
123 4BI7 PGA 4.66926
124 5WNL STU 4.67836
125 4IHL 1F5 4.68085
126 4OOE FOM 4.70297
127 5VSM MET 4.71698
128 5CXX FER 4.72727
129 3BRE C2E 4.7486
130 2V9M CIT 4.75113
131 1PVN MZP 4.78723
132 4URG C2E 4.79042
133 3V2U GLA 4.79452
134 5YJS SAL 4.87179
135 4U00 ADP 4.91803
136 1W8S FBP 4.94297
137 3CMJ SRT 4.94624
138 6D3U 83Y BDP 83Y GCD 4.9505
139 3IP6 PRO 4.97738
140 4OQR 2UO 4.97738
141 1MJJ HAL 5.02283
142 2YFO GAL 5.20362
143 2YFO GLA 5.20362
144 3ZO7 K6H 5.31915
145 4LEB THR THR THR THR THR THR THR 5.33333
146 5CGE 51F 5.41516
147 3V8S 0HD 5.42986
148 1O5Q PYR 5.42986
149 3TY3 GGG 5.42986
150 2CZL TLA 5.51471
151 2I6U NVA 5.53746
152 4D9C PMP 5.55556
153 2V5K OXM 5.57491
154 1U59 STU 5.57491
155 4QDF 30Q 5.58376
156 3AB4 LYS 5.61798
157 2XDQ MGX 5.65611
158 4N2R FUB 5.65611
159 3LXN MI1 5.66038
160 4GKY MAN 5.74713
161 1J0D 5PA 5.8651
162 2XCU C5P 5.88235
163 1H82 FAD 5.88235
164 3JUC PCA 5.88235
165 4H4D 10E 5.88235
166 3C0G 3AM 5.98291
167 3HYW DCQ 6.04651
168 4XFR CIT 6.08899
169 4AG5 ADP 6.12245
170 2JK0 ASP 6.15385
171 2AL2 2PG 6.19266
172 2AL2 PEP 6.19266
173 1AG9 FMN 6.28571
174 1B4U DHB 6.29139
175 1MFA GLA MMA ABE 6.29921
176 5X2N ALA 6.33484
177 1IH7 GMP 6.33484
178 2FHK MFN 6.41892
179 1H8P PC 6.42202
180 4WZ6 ATP 6.55172
181 5OKU 0L1 6.58683
182 5HWK BEZ 6.66667
183 4Z7X 3CX 6.72269
184 4IRX INS 6.75676
185 3CL7 HYN 6.81818
186 5ZCT ANP 6.86275
187 6FHQ DE5 6.89655
188 5HWV MBN 6.92308
189 2VMG MBG 7.00637
190 1OJ4 ANP 7.06714
191 3H4L ANP 7.46606
192 5GNX BGC 7.49465
193 2ZFZ ARG 7.59494
194 6H45 QEI 7.65306
195 2X1L ADN 7.69231
196 2V2V V12 7.74908
197 1IXI 2HP 7.78816
198 1G8S MET 7.82609
199 4AVV GHE 7.84314
200 4AVV CD 7.84314
201 2PZE ATP 7.86026
202 3GTD MLI 7.91855
203 4ZLA BES 7.91855
204 1V7C HEY 7.97721
205 3PPQ CHT 8.03859
206 1QAW TRP 8.10811
207 4BIX ADP 8.1448
208 4CPB GAL CN8 8.26446
209 5W7B MYR 8.51064
210 3PC3 P1T 8.59729
211 4TQK NAG 8.62069
212 3DOO SKM 8.66426
213 5A5W GUO 8.69565
214 3VC3 C6P 8.72093
215 4XZ3 ACP 9.13043
216 2WG9 OCA 9.23077
217 3W6G FLC 9.25926
218 5TXR PLP 9.27602
219 4NAE 1GP 9.33333
220 2OCI TYC 9.44882
221 5AHO TLA 9.52381
222 3CQ5 PMP 9.72851
223 1MZV AMP 9.78723
224 6BVE PGA 9.79592
225 2X2T GAL NGA 9.80392
226 2DUR MAN MAN 9.88142
227 3LN9 FLC 10.0719
228 1RLJ FMN 10.0719
229 6B5K TYD 10.1351
230 4KAX 4IP 10.6509
231 3GM5 CIT 10.6918
232 1C3M MAN MAN 10.8844
233 1M7G AV2 10.9005
234 1WUW TSU 11.1111
235 4CQM NAP 11.4943
236 1XTT U5P 11.5741
237 1O5O U5P 12.2172
238 2JBH 5GP 12.8889
239 5XL4 SIA 13.0682
240 6C2Z P1T 13.8667
241 4GNC ASO 14.0468
242 6F7X MFU 14.4444
243 5V6F MAN BMA MAN 14.4928
244 5U5G 7VD 14.5763
245 4D1J DGJ 15.6109
246 3L6C MLI 16.2242
247 2WDQ TEO 16.5217
248 43CA NPO 16.8142
249 5I7A 68Q 16.8712
250 1D6S MET PLP 17.7019
251 1D6S PLP MET 17.7019
252 3X44 PUS 17.7711
253 3O5N BR0 17.8571
254 4FGC PQ0 18.7879
255 1XXA ARG 20.5128
256 5B3A 0JO 20.8226
257 4D9M 0JO 21.1055
258 4C2W ANP 23.0769
259 5JAX 6J7 24.4444
260 4JBL MET 29.4985
261 3ZEI AWH 33.5484
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