Receptor
PDB id Resolution Class Description Source Keywords
2Y61 0.99 Å EC: 5.3.1.1 CRYSTAL STRUCTURE OF LEISHMANIAL E65Q-TIM COMPLEXED WITH S-G PHOSPHATE LEISHMANIA MEXICANA ISOMERASE FATTY ACID BIOSYNTHESIS TRANSITION STATE ANALOGUGLYCOLYSIS PENTOSE SHUNT GLUCONEOGENESIS ENZYME-LIGAND C
Ref.: HIGH RESOLUTION CRYSTAL STRUCTURES OF TRIOSEPHOSPHA ISOMERASE COMPLEXED WITH ITS SUICIDE INHIBITORS: TH CONFORMATIONAL FLEXIBILITY OF THE CATALYTIC GLUTAMA CLOSED, LIGANDED ACTIVE SITE. PROTEIN SCI. V. 20 1387 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1GP A:2250;
 Valid;
 none;
 submit data
172.074 C3 H9 O6 P C([C@...
G3P A:2251;
 Valid;
 none;
 submit data
172.074 C3 H9 O6 P C([C@...
GOL A:2252;
A:2253;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1QDS 2 Å EC: 5.3.1.1 SUPERSTABLE E65Q MUTANT OF LEISHMANIA MEXICANA TRIOSEPHOSPHA ISOMERASE (TIM) LEISHMANIA MEXICANA TIM LEISHMANIA STABILITY MUTAGENESIS PKA ISOMERASE
Ref.: THE IONIZATION OF A BURIED GLUTAMIC ACID IS THERMODYNAMICALLY LINKED TO THE STABILITY OF LEISHM MEXICANA TRIOSE PHOSPHATE ISOMERASE. EUR.J.BIOCHEM. V. 267 2516 2000
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 2VXN - PGA C2 H5 O6 P C(C(=O)O)O....
2 2Y62 - G3P C3 H9 O6 P C([C@H](CO....
3 1AMK Ki = 0.05 mM PGA C2 H5 O6 P C(C(=O)O)O....
4 2Y61 - G3P C3 H9 O6 P C([C@H](CO....
5 1QDS Ki = 0.048 mM PGA C2 H5 O6 P C(C(=O)O)O....
6 1N55 - PGA C2 H5 O6 P C(C(=O)O)O....
7 1IF2 - 129 C3 H8 N O5 P C(CP(=O)(O....
70% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1IIH Ki = 1.3 mM 3PG C3 H7 O7 P C([C@H](C(....
2 2X1T - RES C4 H10 N O8 P C([C@H]([C....
3 5I3K Ki = 12 uM PGA C2 H5 O6 P C(C(=O)O)O....
4 2VEL - PGA C2 H5 O6 P C(C(=O)O)O....
5 5I3I Ki = 2.6 mM PGA C2 H5 O6 P C(C(=O)O)O....
6 2V2C Ki = 0.39 mM PGA C2 H5 O6 P C(C(=O)O)O....
7 2VEN - CIT C6 H8 O7 C(C(=O)O)C....
8 5I3H Ki = 120 uM PGA C2 H5 O6 P C(C(=O)O)O....
9 2X1S - X1S C3 H6 O5 S C(CS(=O)(=....
10 1KV5 Ki = 60 uM PGA C2 H5 O6 P C(C(=O)O)O....
11 4TIM Ki = 6.9 mM 2PG C3 H7 O7 P C([C@H](C(....
12 1TTJ - PGH C2 H6 N O6 P C(C(=O)NO)....
13 6TIM Ki = 0.61 mM G3P C3 H9 O6 P C([C@H](CO....
14 1TRD Ki = 4 uM PGH C2 H6 N O6 P C(C(=O)NO)....
15 2VEK - CIT C6 H8 O7 C(C(=O)O)C....
16 2V2H Ki = 0.17 mM PGA C2 H5 O6 P C(C(=O)O)O....
17 2J27 Ki = 0.3 mM PGA C2 H5 O6 P C(C(=O)O)O....
18 4PC8 - GOA C2 H4 O3 C(C(=O)O)O
19 2X1R - X1R C6 H12 O4 S CCCS(=O)(=....
20 2X2G - 3PG C3 H7 O7 P C([C@H](C(....
21 1TTI - PGA C2 H5 O6 P C(C(=O)O)O....
22 1SUX - BTS C10 H11 N O3 S3 c1ccc2c(c1....
23 2VXN - PGA C2 H5 O6 P C(C(=O)O)O....
24 2Y62 - G3P C3 H9 O6 P C([C@H](CO....
25 1AMK Ki = 0.05 mM PGA C2 H5 O6 P C(C(=O)O)O....
26 2Y61 - G3P C3 H9 O6 P C([C@H](CO....
27 1QDS Ki = 0.048 mM PGA C2 H5 O6 P C(C(=O)O)O....
28 1N55 - PGA C2 H5 O6 P C(C(=O)O)O....
29 1IF2 - 129 C3 H8 N O5 P C(CP(=O)(O....
50% Homology Family (68)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1IIH Ki = 1.3 mM 3PG C3 H7 O7 P C([C@H](C(....
2 2X1T - RES C4 H10 N O8 P C([C@H]([C....
3 5I3K Ki = 12 uM PGA C2 H5 O6 P C(C(=O)O)O....
4 2VEL - PGA C2 H5 O6 P C(C(=O)O)O....
5 5I3I Ki = 2.6 mM PGA C2 H5 O6 P C(C(=O)O)O....
6 2V2C Ki = 0.39 mM PGA C2 H5 O6 P C(C(=O)O)O....
7 2VEN - CIT C6 H8 O7 C(C(=O)O)C....
8 5I3H Ki = 120 uM PGA C2 H5 O6 P C(C(=O)O)O....
9 2X1S - X1S C3 H6 O5 S C(CS(=O)(=....
10 1KV5 Ki = 60 uM PGA C2 H5 O6 P C(C(=O)O)O....
11 4TIM Ki = 6.9 mM 2PG C3 H7 O7 P C([C@H](C(....
12 1TTJ - PGH C2 H6 N O6 P C(C(=O)NO)....
13 6TIM Ki = 0.61 mM G3P C3 H9 O6 P C([C@H](CO....
14 1TRD Ki = 4 uM PGH C2 H6 N O6 P C(C(=O)NO)....
15 2VEK - CIT C6 H8 O7 C(C(=O)O)C....
16 2V2H Ki = 0.17 mM PGA C2 H5 O6 P C(C(=O)O)O....
17 2J27 Ki = 0.3 mM PGA C2 H5 O6 P C(C(=O)O)O....
18 4PC8 - GOA C2 H4 O3 C(C(=O)O)O
19 2X1R - X1R C6 H12 O4 S CCCS(=O)(=....
20 2X2G - 3PG C3 H7 O7 P C([C@H](C(....
21 1TTI - PGA C2 H5 O6 P C(C(=O)O)O....
22 6UP5 - PGA C2 H5 O6 P C(C(=O)O)O....
23 6UPF - PGA C2 H5 O6 P C(C(=O)O)O....
24 1NF0 - 13P C3 H7 O6 P C(C(=O)COP....
25 7TIM - PGH C2 H6 N O6 P C(C(=O)NO)....
26 2YPI Ki = 15 uM PGA C2 H5 O6 P C(C(=O)O)O....
27 1NEY - 13P C3 H7 O6 P C(C(=O)COP....
28 2BTM - PGA C2 H5 O6 P C(C(=O)O)O....
29 5EYW - PGA C2 H5 O6 P C(C(=O)O)O....
30 6NEE - PGH C2 H6 N O6 P C(C(=O)NO)....
31 4YMZ - 13P C3 H7 O6 P C(C(=O)COP....
32 3UWV - 2PG C3 H7 O7 P C([C@H](C(....
33 3UWW - 3PG C3 H7 O7 P C([C@H](C(....
34 3UWZ - G2H C3 H9 O6 P C(C(CO)OP(....
35 3M9Y - CIT C6 H8 O7 C(C(=O)O)C....
36 3UWU - G3P C3 H9 O6 P C([C@H](CO....
37 1LYX Ki = 0.029 mM PGA C2 H5 O6 P C(C(=O)O)O....
38 1O5X - 3PY C3 H4 O4 C(C(=O)C(=....
39 2VFH - 3PG C3 H7 O7 P C([C@H](C(....
40 1M7O - 3PG C3 H7 O7 P C([C@H](C(....
41 2VFE - 3PG C3 H7 O7 P C([C@H](C(....
42 2VFI Ki = 1.9 mM 3PG C3 H7 O7 P C([C@H](C(....
43 1M7P - G3H C3 H7 O6 P C([C@H](C=....
44 3PVF - PGA C2 H5 O6 P C(C(=O)O)O....
45 2VFG - 3PG C3 H7 O7 P C([C@H](C(....
46 3TAO Kd = 7.28 uM PGH C2 H6 N O6 P C(C(=O)NO)....
47 1SUX - BTS C10 H11 N O3 S3 c1ccc2c(c1....
48 1TPW Ki = 0.5 mM PGH C2 H6 N O6 P C(C(=O)NO)....
49 1SW3 - PGA C2 H5 O6 P C(C(=O)O)O....
50 1TPB - PGH C2 H6 N O6 P C(C(=O)NO)....
51 1SW0 - PGA C2 H5 O6 P C(C(=O)O)O....
52 1TPH - PGH C2 H6 N O6 P C(C(=O)NO)....
53 1TPU - PGH C2 H6 N O6 P C(C(=O)NO)....
54 1TPV - PGH C2 H6 N O6 P C(C(=O)NO)....
55 1SW7 - PGA C2 H5 O6 P C(C(=O)O)O....
56 1TPC - PGH C2 H6 N O6 P C(C(=O)NO)....
57 2VXN - PGA C2 H5 O6 P C(C(=O)O)O....
58 2Y62 - G3P C3 H9 O6 P C([C@H](CO....
59 1AMK Ki = 0.05 mM PGA C2 H5 O6 P C(C(=O)O)O....
60 2Y61 - G3P C3 H9 O6 P C([C@H](CO....
61 1QDS Ki = 0.048 mM PGA C2 H5 O6 P C(C(=O)O)O....
62 1N55 - PGA C2 H5 O6 P C(C(=O)O)O....
63 1IF2 - 129 C3 H8 N O5 P C(CP(=O)(O....
64 6OOI - PGA C2 H5 O6 P C(C(=O)O)O....
65 6BVE - PGA C2 H5 O6 P C(C(=O)O)O....
66 4BI6 Kd = 113.3 uM PGA C2 H5 O6 P C(C(=O)O)O....
67 4BI7 Kd = 26.4 uM PGA C2 H5 O6 P C(C(=O)O)O....
68 6OOG - PGA C2 H5 O6 P C(C(=O)O)O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1GP; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 G3P 1 1
2 1GP 1 1
3 GP9 0.551724 0.90625
4 GPE 0.514286 0.731707
5 GOS 0.5 0.882353
6 M2P 0.5 0.882353
7 DX5 0.484848 0.911765
8 LX1 0.484848 0.828571
9 A5P 0.484848 0.911765
10 LXP 0.484848 0.911765
11 PSE 0.483871 0.736842
12 HG3 0.482759 0.90625
13 S6P 0.470588 0.939394
14 DXP 0.457143 0.828571
15 G3H 0.4375 0.848485
16 3PG 0.4375 0.852941
17 D5X 0.432432 0.805556
18 CH5 0.425 0.6
19 EFS 0.423077 0.69697
20 AGP 0.421053 0.756098
21 M6R 0.421053 0.756098
22 GSE 0.414634 0.714286
23 E4P 0.411765 0.878788
24 R52 0.405405 0.828571
25 DG6 0.405405 0.885714
26 TX4 0.405405 0.630435
27 R5P 0.405405 0.828571
28 FQ8 0.4 0.885714
Ligand no: 2; Ligand: G3P; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 G3P 1 1
2 1GP 1 1
3 GP9 0.551724 0.90625
4 GPE 0.514286 0.731707
5 GOS 0.5 0.882353
6 M2P 0.5 0.882353
7 DX5 0.484848 0.911765
8 LX1 0.484848 0.828571
9 A5P 0.484848 0.911765
10 LXP 0.484848 0.911765
11 PSE 0.483871 0.736842
12 HG3 0.482759 0.90625
13 S6P 0.470588 0.939394
14 DXP 0.457143 0.828571
15 G3H 0.4375 0.848485
16 3PG 0.4375 0.852941
17 D5X 0.432432 0.805556
18 CH5 0.425 0.6
19 EFS 0.423077 0.69697
20 AGP 0.421053 0.756098
21 M6R 0.421053 0.756098
22 GSE 0.414634 0.714286
23 E4P 0.411765 0.878788
24 R52 0.405405 0.828571
25 DG6 0.405405 0.885714
26 TX4 0.405405 0.630435
27 R5P 0.405405 0.828571
28 FQ8 0.4 0.885714
Similar Ligands (3D)
Ligand no: 1; Ligand: 1GP; Similar ligands found: 523
No: Ligand Similarity coefficient
1 PGA 1.0000
2 13P 1.0000
3 X1S 0.9987
4 PGH 0.9917
5 LTL 0.9827
6 3PP 0.9751
7 129 0.9655
8 PEP 0.9647
9 1SH 0.9644
10 CYX 0.9637
11 FUM 0.9535
12 3SL 0.9510
13 SIN 0.9503
14 PPR 0.9497
15 LLQ 0.9494
16 PIS 0.9486
17 HX2 0.9483
18 SPV 0.9474
19 PMB 0.9470
20 GLU 0.9442
21 4MV 0.9433
22 KVV 0.9431
23 GZ3 0.9428
24 A20 0.9411
25 2PN 0.9407
26 GPJ 0.9402
27 AKG 0.9401
28 FB2 0.9400
29 1SA 0.9391
30 PPV 0.9382
31 OPE 0.9379
32 GPF 0.9370
33 HPV 0.9363
34 AT3 0.9356
35 H95 0.9353
36 POP 0.9352
37 2PG 0.9349
38 SEP 0.9342
39 OGA 0.9340
40 7VD 0.9331
41 LUQ 0.9329
42 IP8 0.9308
43 PAH 0.9301
44 PEQ 0.9301
45 LMR 0.9297
46 MDN 0.9293
47 RTK 0.9292
48 GLY GLY 0.9290
49 0V5 0.9290
50 4LR 0.9282
51 ICF 0.9281
52 8K2 0.9281
53 OSE 0.9265
54 ACH 0.9264
55 PCT 0.9264
56 51R 0.9263
57 KVP 0.9257
58 CCE 0.9257
59 HMS 0.9247
60 DQY 0.9247
61 NMG 0.9241
62 3S5 0.9241
63 CCD 0.9232
64 SAN 0.9231
65 AL0 0.9228
66 DGL 0.9227
67 OKG 0.9226
68 QMP 0.9221
69 MEQ 0.9215
70 XCZ 0.9213
71 CHH 0.9211
72 PLU 0.9209
73 NM3 0.9204
74 NF3 0.9201
75 SHF 0.9187
76 FOM 0.9185
77 ASP 0.9185
78 2HG 0.9181
79 EHM 0.9178
80 MLT 0.9177
81 DE5 0.9175
82 MHN 0.9172
83 ZGL 0.9172
84 G2H 0.9166
85 PC 0.9165
86 COM 0.9164
87 TSU 0.9164
88 HPS 0.9162
89 MAE 0.9162
90 DGN 0.9159
91 AG2 0.9158
92 7OD 0.9157
93 3OL 0.9157
94 1DV 0.9155
95 FBW 0.9154
96 GLN 0.9150
97 6PC 0.9150
98 VKC 0.9149
99 MUC 0.9149
100 OAA 0.9147
101 9J3 0.9146
102 FB1 0.9146
103 N6C 0.9145
104 ACA 0.9144
105 9GB 0.9142
106 PAE 0.9141
107 BEZ 0.9138
108 HBU 0.9135
109 SHV 0.9134
110 152 0.9129
111 DIR 0.9128
112 TB6 0.9128
113 HSO 0.9127
114 SS2 0.9127
115 FCR 0.9126
116 DHM 0.9124
117 AMS 0.9123
118 HL5 0.9121
119 PMF 0.9121
120 SRT 0.9117
121 S0H 0.9116
122 MSL 0.9116
123 9ON 0.9112
124 FOC 0.9110
125 9X6 0.9104
126 URQ 0.9100
127 FCN 0.9099
128 4J8 0.9089
129 GUA 0.9085
130 7BC 0.9081
131 SAT 0.9080
132 3OC 0.9080
133 KMH 0.9077
134 2IT 0.9075
135 FBV 0.9075
136 0VT 0.9073
137 GGL 0.9073
138 TAU 0.9072
139 ORN 0.9071
140 ABU 0.9070
141 5XA 0.9067
142 FBS 0.9067
143 P22 0.9065
144 SD4 0.9065
145 TLA 0.9065
146 XRG 0.9065
147 A09 0.9064
148 BNS 0.9063
149 LEU 0.9062
150 1DQ 0.9061
151 FBU 0.9059
152 HIS 0.9058
153 CRN 0.9057
154 NSB 0.9057
155 OVV 0.9056
156 DLY 0.9056
157 2RH 0.9056
158 UYA 0.9055
159 BEN 0.9054
160 LYS 0.9053
161 COI 0.9053
162 PBC 0.9052
163 7WG 0.9051
164 HTX 0.9050
165 TEO 0.9048
166 OK7 0.9048
167 A13 0.9047
168 BHH 0.9045
169 CP 0.9043
170 KPC 0.9040
171 B85 0.9037
172 S2G 0.9035
173 PG0 0.9034
174 MPD 0.9031
175 XYL 0.9031
176 HPN 0.9028
177 ASN 0.9026
178 PAC 0.9026
179 4CS 0.9025
180 NPO 0.9025
181 DAS 0.9021
182 98J 0.9020
183 KQY 0.9020
184 LEA 0.9019
185 3LR 0.9018
186 QY9 0.9018
187 DS0 0.9017
188 ONL 0.9016
189 AAS 0.9015
190 OEG 0.9012
191 BAM 0.9012
192 EOU 0.9010
193 6NA 0.9010
194 URP 0.9006
195 3NT 0.9006
196 XLS 0.9001
197 VGL 0.8996
198 3OM 0.8994
199 MJ2 0.8992
200 GVM 0.8991
201 CFI 0.8991
202 3HB 0.8991
203 SYC 0.8989
204 ISZ 0.8987
205 PHB 0.8986
206 THE 0.8986
207 SVD 0.8984
208 NIO 0.8984
209 SPA 0.8983
210 TAR 0.8983
211 3YP 0.8982
212 RHU 0.8978
213 NCA 0.8978
214 PAB 0.8977
215 GWM 0.8976
216 SSN 0.8973
217 PCA 0.8973
218 PZI 0.8972
219 NLP 0.8971
220 NIZ 0.8971
221 AC6 0.8970
222 K6V 0.8970
223 RNT 0.8969
224 GAB 0.8969
225 ILE 0.8969
226 EDR 0.8968
227 DHI 0.8967
228 8GL 0.8966
229 K6H 0.8966
230 GJZ 0.8965
231 DAV 0.8964
232 NLE 0.8961
233 GOJ 0.8961
234 XM0 0.8961
235 53C 0.8959
236 K5W 0.8958
237 MNN 0.8957
238 RMN 0.8955
239 IXW 0.8953
240 NTN 0.8952
241 ROR 0.8950
242 HSE 0.8949
243 LYN 0.8944
244 P7I 0.8943
245 GLY ALA 0.8943
246 LNO 0.8942
247 HIC 0.8940
248 7N0 0.8938
249 IZC 0.8936
250 GG6 0.8934
251 GRO 0.8933
252 BHO 0.8931
253 RB5 0.8930
254 40E 0.8928
255 SG3 0.8928
256 IFP 0.8926
257 S8V 0.8925
258 ETM 0.8923
259 3AB 0.8923
260 PG3 0.8918
261 PZA 0.8918
262 MPH 0.8917
263 HGA 0.8916
264 IHG 0.8915
265 J9N 0.8915
266 FBM 0.8913
267 M6W 0.8912
268 1DJ 0.8911
269 HYA 0.8910
270 DMV 0.8909
271 NBZ 0.8909
272 F9P 0.8909
273 RSO 0.8909
274 RB0 0.8907
275 DYT 0.8907
276 TPO 0.8905
277 ALA ALA 0.8904
278 UNU 0.8904
279 K34 0.8903
280 RNS 0.8903
281 DAL DAL 0.8902
282 3BU 0.8899
283 SHO 0.8898
284 J9T 0.8897
285 2FT 0.8896
286 2EH 0.8896
287 5FX 0.8895
288 6JN 0.8890
289 3BZ 0.8890
290 MZT 0.8889
291 X1R 0.8889
292 PSJ 0.8889
293 URO 0.8888
294 FAN 0.8888
295 FQI 0.8887
296 MHO 0.8886
297 IOM 0.8886
298 FBJ 0.8886
299 NXA 0.8884
300 2CO 0.8884
301 YCP 0.8883
302 SS1 0.8881
303 51F 0.8880
304 CHT 0.8880
305 DZA 0.8880
306 MXN 0.8879
307 CXF 0.8879
308 FEH 0.8877
309 XBT 0.8877
310 2AS 0.8877
311 XUL 0.8876
312 MTL 0.8875
313 PRO 0.8874
314 TP5 0.8873
315 DYA 0.8872
316 B3U 0.8870
317 X0V 0.8870
318 ORO 0.8870
319 AOS 0.8869
320 16D 0.8869
321 ZBT 0.8869
322 TZL 0.8869
323 DOR 0.8866
324 JYD 0.8864
325 HQJ 0.8862
326 CIZ 0.8860
327 9YL 0.8850
328 ONH 0.8850
329 9SB 0.8849
330 HCS 0.8849
331 TIH 0.8848
332 RUJ 0.8848
333 DCL 0.8848
334 6OT 0.8848
335 NFA 0.8847
336 HHI 0.8846
337 UGC 0.8844
338 GLY CYS 0.8844
339 AHB 0.8844
340 WCE 0.8844
341 OCT 0.8842
342 ITN 0.8842
343 3FH 0.8841
344 069 0.8841
345 6M4 0.8839
346 R9M 0.8837
347 PHE 0.8837
348 LFC 0.8836
349 EKZ 0.8836
350 MRZ 0.8835
351 POA 0.8835
352 2HE 0.8835
353 TPA 0.8834
354 PHU 0.8834
355 HBD 0.8834
356 49F 0.8828
357 M4S 0.8826
358 4SX 0.8824
359 HY1 0.8824
360 Q07 0.8822
361 HZP 0.8821
362 173 0.8820
363 SMN 0.8819
364 I4B 0.8818
365 8X3 0.8817
366 MEV 0.8815
367 271 0.8812
368 14J 0.8811
369 RBL 0.8811
370 HFA 0.8810
371 R67 0.8809
372 HIO 0.8809
373 TAG 0.8804
374 HYP 0.8801
375 7C3 0.8801
376 UY7 0.8798
377 SOR 0.8796
378 GLO 0.8795
379 R20 0.8795
380 CMS 0.8794
381 PO6 0.8794
382 XSP 0.8793
383 1X4 0.8792
384 DA4 0.8790
385 PEZ 0.8789
386 MET 0.8789
387 Q9Z 0.8787
388 HSM 0.8787
389 PJL 0.8785
390 HF2 0.8785
391 DPN 0.8784
392 SOL 0.8784
393 CCU 0.8782
394 PIM 0.8779
395 9RW 0.8779
396 URS 0.8778
397 QSC 0.8776
398 FJO 0.8774
399 UN1 0.8774
400 9X7 0.8773
401 RAT 0.8772
402 TZE 0.8771
403 DAR 0.8770
404 FK8 0.8770
405 650 0.8769
406 BTL 0.8769
407 XPO 0.8768
408 K7M 0.8768
409 5AC 0.8768
410 M4T 0.8767
411 8EW 0.8767
412 B40 0.8766
413 54D 0.8763
414 NSD 0.8762
415 KMT 0.8762
416 KIV 0.8761
417 VX 0.8759
418 KDG 0.8758
419 8OZ 0.8757
420 3HP 0.8756
421 SME 0.8753
422 0OC 0.8752
423 0L1 0.8750
424 DER 0.8747
425 L5V 0.8745
426 M58 0.8741
427 JZ5 0.8741
428 I1E 0.8740
429 A8C 0.8740
430 3HG 0.8740
431 S2P 0.8736
432 273 0.8735
433 HCI 0.8733
434 KTA 0.8732
435 1P3 0.8731
436 PEA 0.8728
437 ODV 0.8726
438 DEZ 0.8724
439 HDA 0.8724
440 BNF 0.8723
441 OOG 0.8720
442 MED 0.8716
443 3QM 0.8716
444 NM2 0.8712
445 64Z 0.8709
446 AFS 0.8707
447 CSS 0.8705
448 SSB 0.8697
449 IPU 0.8694
450 4FH 0.8693
451 QDK 0.8691
452 BUB 0.8688
453 J0Z 0.8687
454 C21 0.8686
455 3MB 0.8684
456 NMJ 0.8683
457 PPY 0.8683
458 OHP 0.8678
459 OTR 0.8675
460 264 0.8675
461 O8Y 0.8674
462 PKU 0.8673
463 CXP 0.8669
464 1CO 0.8666
465 MAH 0.8666
466 M45 0.8664
467 8GC 0.8656
468 PRS 0.8656
469 R2P 0.8656
470 SYM 0.8655
471 PEL 0.8655
472 LPK 0.8655
473 FUD 0.8653
474 ARG 0.8651
475 A3M 0.8651
476 2D8 0.8651
477 DHS 0.8650
478 JBN 0.8648
479 ASC 0.8640
480 SC2 0.8639
481 7UC 0.8636
482 SHI 0.8634
483 LY0 0.8634
484 MES 0.8633
485 5HN 0.8631
486 JZ7 0.8631
487 11C 0.8626
488 I38 0.8624
489 7A8 0.8624
490 BRT 0.8623
491 KBB 0.8623
492 BHU 0.8622
493 IT2 0.8619
494 1DU 0.8616
495 HY3 0.8616
496 DBX 0.8609
497 6TZ 0.8603
498 GYE 0.8601
499 HHA 0.8601
500 AC0 0.8600
501 DTT 0.8592
502 268 0.8590
503 XRX 0.8589
504 1KA 0.8583
505 PBA 0.8580
506 GCO 0.8580
507 MRY 0.8578
508 CEE 0.8577
509 TIU 0.8575
510 69O 0.8574
511 PRA 0.8572
512 LNR 0.8570
513 OXQ 0.8563
514 PIY 0.8561
515 GIF 0.8559
516 NYL 0.8554
517 Q02 0.8552
518 WOT 0.8550
519 XXG 0.8547
520 RUY 0.8546
521 GBD 0.8545
522 3MV 0.8527
523 DLT 0.8523
Ligand no: 2; Ligand: G3P; Similar ligands found: 749
No: Ligand Similarity coefficient
1 13P 1.0000
2 PGH 1.0000
3 PGA 1.0000
4 LTL 0.9939
5 SEP 0.9870
6 129 0.9848
7 X1S 0.9830
8 CYX 0.9812
9 3PP 0.9716
10 HPV 0.9649
11 PEP 0.9589
12 4LR 0.9585
13 SIN 0.9548
14 1SH 0.9543
15 CCE 0.9535
16 GLN 0.9535
17 1SA 0.9521
18 FUM 0.9516
19 OKG 0.9513
20 A20 0.9509
21 ACH 0.9498
22 CCD 0.9489
23 OPE 0.9488
24 3SL 0.9485
25 GPJ 0.9481
26 FOM 0.9480
27 PMB 0.9466
28 HX2 0.9461
29 GLU 0.9454
30 SPV 0.9452
31 8K2 0.9445
32 H95 0.9435
33 PAH 0.9433
34 OSE 0.9426
35 FB2 0.9426
36 1X4 0.9424
37 9GB 0.9420
38 KVV 0.9415
39 GPF 0.9412
40 HSO 0.9410
41 IP8 0.9409
42 AT3 0.9408
43 GZ3 0.9406
44 LLQ 0.9405
45 CHH 0.9400
46 7OD 0.9399
47 PPR 0.9398
48 MEQ 0.9389
49 PC 0.9377
50 3S5 0.9373
51 4MV 0.9361
52 PIS 0.9348
53 MAE 0.9346
54 GLY GLY 0.9339
55 NM3 0.9333
56 SHF 0.9316
57 Q07 0.9299
58 AKG 0.9293
59 GVM 0.9293
60 PLU 0.9290
61 RTK 0.9287
62 PMF 0.9285
63 NF3 0.9273
64 DE5 0.9271
65 XCZ 0.9270
66 0V5 0.9268
67 1DV 0.9268
68 2HG 0.9267
69 9ON 0.9266
70 PEQ 0.9264
71 FBW 0.9259
72 FB1 0.9251
73 OGA 0.9248
74 SS2 0.9248
75 7VD 0.9246
76 6PC 0.9246
77 HBU 0.9243
78 2PG 0.9241
79 FBV 0.9241
80 LMR 0.9239
81 3OC 0.9239
82 QMP 0.9238
83 LEU 0.9236
84 EHM 0.9233
85 7BC 0.9230
86 HMS 0.9228
87 ISZ 0.9225
88 DS0 0.9221
89 EOU 0.9220
90 3YP 0.9220
91 S2G 0.9220
92 AL0 0.9219
93 2IT 0.9218
94 TSU 0.9218
95 FSG 0.9218
96 DHM 0.9217
97 GGL 0.9214
98 R67 0.9209
99 DGL 0.9208
100 MJ2 0.9206
101 RB0 0.9206
102 RB5 0.9206
103 XYL 0.9206
104 SRT 0.9205
105 MDN 0.9204
106 6NA 0.9201
107 DLY 0.9197
108 ZGL 0.9195
109 3OL 0.9194
110 FCR 0.9193
111 DIR 0.9191
112 G2H 0.9191
113 449 0.9190
114 PPV 0.9190
115 BAM 0.9189
116 TLA 0.9187
117 HPS 0.9185
118 1DQ 0.9182
119 SYC 0.9180
120 B85 0.9180
121 MSL 0.9179
122 CP 0.9178
123 51R 0.9177
124 BEZ 0.9176
125 9J3 0.9174
126 DQY 0.9171
127 BHH 0.9167
128 2RH 0.9165
129 PAE 0.9165
130 HL5 0.9161
131 6JN 0.9159
132 5XA 0.9159
133 Q9Z 0.9159
134 GUA 0.9158
135 SD4 0.9157
136 98J 0.9157
137 XM0 0.9156
138 NCA 0.9156
139 RBL 0.9154
140 CRN 0.9153
141 SHO 0.9153
142 XLS 0.9151
143 ROR 0.9150
144 P22 0.9150
145 K6H 0.9150
146 BEN 0.9150
147 CCU 0.9147
148 DGN 0.9142
149 NIO 0.9142
150 URQ 0.9141
151 7N0 0.9141
152 QDK 0.9140
153 AMS 0.9137
154 MUC 0.9136
155 OAA 0.9135
156 BNS 0.9135
157 MPD 0.9133
158 ASP 0.9132
159 ACA 0.9131
160 HIS 0.9130
161 4J8 0.9129
162 ONL 0.9124
163 COM 0.9124
164 MHN 0.9123
165 152 0.9123
166 OEG 0.9122
167 FBJ 0.9122
168 NMG 0.9121
169 2PN 0.9119
170 VKC 0.9119
171 SME 0.9118
172 KMH 0.9117
173 IXW 0.9116
174 LUQ 0.9116
175 SJ5 0.9109
176 ICF 0.9109
177 FBS 0.9106
178 A09 0.9106
179 LYS 0.9104
180 PZI 0.9102
181 3BU 0.9101
182 NSB 0.9098
183 9X6 0.9098
184 FOC 0.9098
185 N6C 0.9097
186 DAL DAL 0.9097
187 LYN 0.9097
188 ASN 0.9095
189 RJY 0.9093
190 HGA 0.9091
191 3OM 0.9091
192 POP 0.9091
193 BZX 0.9091
194 GOJ 0.9090
195 HTX 0.9089
196 DHI 0.9086
197 URP 0.9084
198 SAN 0.9084
199 AAS 0.9083
200 MLT 0.9080
201 CFI 0.9077
202 FBM 0.9077
203 RHU 0.9076
204 MET 0.9075
205 TEO 0.9074
206 GAB 0.9073
207 8EW 0.9073
208 HPN 0.9073
209 S0H 0.9072
210 3HB 0.9068
211 J9N 0.9067
212 3LR 0.9067
213 RNS 0.9066
214 KBZ 0.9066
215 PBC 0.9065
216 BHO 0.9063
217 KVP 0.9062
218 F98 0.9060
219 MPH 0.9060
220 OK7 0.9060
221 PCT 0.9059
222 DAV 0.9057
223 0L1 0.9056
224 MES 0.9055
225 MHO 0.9054
226 PAF 0.9051
227 TB6 0.9051
228 IFM 0.9049
229 3HG 0.9048
230 VGL 0.9047
231 NLP 0.9046
232 TZL 0.9046
233 NBZ 0.9045
234 GWM 0.9045
235 FQI 0.9045
236 ABU 0.9042
237 AOS 0.9041
238 NTN 0.9039
239 SS1 0.9039
240 TAU 0.9038
241 XUL 0.9035
242 3FH 0.9034
243 0VT 0.9033
244 PZA 0.9033
245 YCP 0.9028
246 5FX 0.9027
247 5XB 0.9026
248 RAT 0.9026
249 11C 0.9024
250 HDA 0.9023
251 NIZ 0.9023
252 HZP 0.9023
253 PAC 0.9022
254 OVV 0.9021
255 SHV 0.9018
256 HHI 0.9018
257 IFP 0.9018
258 SPA 0.9016
259 ILE 0.9015
260 UN1 0.9015
261 AG2 0.9014
262 A13 0.9013
263 1HS 0.9013
264 COI 0.9013
265 SOR 0.9012
266 SMN 0.9010
267 UNU 0.9009
268 3NT 0.9009
269 MXN 0.9009
270 QY9 0.9009
271 PG0 0.9006
272 ZBT 0.9003
273 2CO 0.9001
274 7WG 0.9000
275 GJZ 0.8998
276 DYA 0.8997
277 KDG 0.8997
278 TIH 0.8997
279 PZM 0.8997
280 PG3 0.8996
281 GG6 0.8994
282 K5W 0.8993
283 RSO 0.8992
284 FYU 0.8988
285 DYT 0.8986
286 AC6 0.8985
287 EDR 0.8985
288 173 0.8983
289 MTL 0.8983
290 7A8 0.8983
291 NLE 0.8979
292 RNT 0.8978
293 K6V 0.8978
294 EKZ 0.8977
295 F9P 0.8977
296 AMH 0.8977
297 JYD 0.8976
298 THE 0.8976
299 HIO 0.8975
300 NMJ 0.8974
301 0OC 0.8974
302 2JJ 0.8972
303 K7M 0.8972
304 NPO 0.8971
305 FCN 0.8970
306 3AB 0.8970
307 LEA 0.8969
308 GLY ALA 0.8969
309 49F 0.8968
310 DZA 0.8966
311 TH7 0.8966
312 HBA 0.8965
313 MZT 0.8963
314 URO 0.8963
315 TAR 0.8963
316 MNN 0.8963
317 LNO 0.8961
318 HYA 0.8961
319 DA4 0.8960
320 KPL 0.8960
321 IZC 0.8958
322 GLO 0.8957
323 54D 0.8956
324 ONH 0.8955
325 QSC 0.8955
326 2BX 0.8954
327 PRO 0.8953
328 2FT 0.8952
329 UGC 0.8951
330 SYM 0.8949
331 LFC 0.8948
332 4XR 0.8948
333 40E 0.8946
334 LPK 0.8946
335 4NG 0.8945
336 6M4 0.8945
337 XRG 0.8944
338 M4S 0.8943
339 MED 0.8941
340 8GL 0.8941
341 14J 0.8940
342 9YL 0.8940
343 XBT 0.8939
344 C2B 0.8939
345 4JC 0.8938
346 TP5 0.8937
347 SAT 0.8937
348 RBJ 0.8937
349 RMN 0.8936
350 PCA 0.8936
351 K34 0.8935
352 B40 0.8935
353 3V4 0.8935
354 DAS 0.8934
355 TPO 0.8932
356 DMV 0.8932
357 FBA 0.8931
358 717 0.8930
359 X1R 0.8929
360 PSJ 0.8928
361 PHB 0.8927
362 OCT 0.8922
363 DAR 0.8922
364 NM2 0.8920
365 ITN 0.8920
366 7C3 0.8920
367 RUJ 0.8919
368 X0V 0.8919
369 ALA ALA 0.8918
370 GLL 0.8916
371 PHE 0.8916
372 HHH 0.8914
373 DHR 0.8914
374 L5V 0.8914
375 4CS 0.8913
376 ORN 0.8913
377 650 0.8911
378 CXF 0.8911
379 UY7 0.8909
380 4JL 0.8908
381 4FH 0.8908
382 3QM 0.8905
383 53C 0.8905
384 PHU 0.8904
385 3BZ 0.8903
386 1DJ 0.8901
387 KPC 0.8900
388 KOJ 0.8899
389 TPA 0.8899
390 J9T 0.8899
391 TZC 0.8897
392 5OB 0.8896
393 ASO 0.8893
394 7UC 0.8893
395 273 0.8891
396 S8V 0.8890
397 SMV 0.8888
398 TAG 0.8887
399 IOM 0.8887
400 R9M 0.8886
401 AHB 0.8886
402 HFA 0.8883
403 OTR 0.8882
404 M3H 0.8882
405 2AS 0.8880
406 AEF 0.8879
407 SVD 0.8879
408 ETM 0.8877
409 ES2 0.8877
410 BZ3 0.8876
411 9X7 0.8876
412 FEH 0.8876
413 HQJ 0.8874
414 2BG 0.8872
415 FBU 0.8870
416 CHT 0.8870
417 M45 0.8870
418 16D 0.8869
419 ILO 0.8869
420 XSP 0.8869
421 I38 0.8868
422 BNF 0.8867
423 4FA 0.8866
424 NSD 0.8866
425 TYL 0.8866
426 FOA 0.8864
427 ORO 0.8863
428 P7I 0.8862
429 BUB 0.8861
430 UYA 0.8861
431 SSN 0.8859
432 OOG 0.8859
433 J0Z 0.8857
434 B3U 0.8856
435 PKU 0.8856
436 YRL 0.8856
437 PAB 0.8855
438 3HP 0.8853
439 PEA 0.8852
440 DER 0.8852
441 HIC 0.8852
442 OCA 0.8851
443 DPN 0.8851
444 C21 0.8851
445 HY1 0.8849
446 CMS 0.8849
447 I2M 0.8847
448 4VP 0.8846
449 TCA 0.8846
450 DHB 0.8846
451 G2F 0.8846
452 TIU 0.8844
453 5XC 0.8843
454 M4T 0.8843
455 8GC 0.8843
456 9SB 0.8841
457 I1E 0.8839
458 IHG 0.8839
459 4SX 0.8838
460 SNE 0.8836
461 LCN 0.8834
462 BDP 0.8833
463 BP9 0.8833
464 S2P 0.8833
465 069 0.8833
466 FAN 0.8830
467 ARG 0.8827
468 FK8 0.8826
469 KMT 0.8826
470 DOR 0.8825
471 2AL 0.8824
472 GRO 0.8822
473 PIM 0.8822
474 23J 0.8820
475 M1T 0.8820
476 9YT 0.8820
477 M6W 0.8819
478 8OZ 0.8818
479 IPB 0.8818
480 DBX 0.8817
481 XIY 0.8813
482 AFS 0.8811
483 SHI 0.8811
484 OVM 0.8811
485 B24 0.8811
486 HMU 0.8810
487 A8C 0.8810
488 MEV 0.8810
489 3AL 0.8809
490 O45 0.8809
491 DCL 0.8809
492 PYC 0.8808
493 3MV 0.8808
494 HCI 0.8806
495 Z82 0.8806
496 KBB 0.8806
497 QSB 0.8805
498 NOJ 0.8805
499 4NC 0.8805
500 PBZ 0.8805
501 1P8 0.8804
502 HBD 0.8802
503 PIY 0.8802
504 SOL 0.8800
505 FLA 0.8798
506 PO6 0.8797
507 GGB 0.8797
508 INO 0.8796
509 ODV 0.8794
510 IFL 0.8790
511 AC0 0.8790
512 H42 0.8790
513 HSE 0.8789
514 NFA 0.8788
515 4HM 0.8786
516 ET2 0.8786
517 DEZ 0.8786
518 268 0.8786
519 R20 0.8785
520 URS 0.8784
521 KTA 0.8783
522 PEL 0.8783
523 HYP 0.8782
524 HDH 0.8782
525 HCS 0.8781
526 F60 0.8778
527 HF2 0.8777
528 PPY 0.8776
529 BHU 0.8776
530 NYL 0.8772
531 4MA 0.8772
532 271 0.8772
533 FJO 0.8771
534 ABN 0.8770
535 XPO 0.8770
536 6OT 0.8770
537 4JM 0.8769
538 ZZT 0.8766
539 4WL 0.8765
540 1M2 0.8764
541 E5X 0.8763
542 FA0 0.8763
543 XIZ 0.8763
544 HL4 0.8761
545 PBA 0.8761
546 HMH 0.8760
547 23W 0.8760
548 MR1 0.8760
549 2EH 0.8760
550 HE2 0.8758
551 1Y6 0.8758
552 5MI 0.8758
553 Q03 0.8757
554 BPN 0.8756
555 UFV 0.8756
556 FK1 0.8755
557 M58 0.8753
558 NXA 0.8753
559 GLY CYS 0.8753
560 TZE 0.8752
561 93K 0.8752
562 P9P 0.8750
563 11S 0.8750
564 CIZ 0.8749
565 CXP 0.8748
566 MAH 0.8748
567 KIV 0.8747
568 VX 0.8747
569 ABV 0.8747
570 2K4 0.8745
571 TYE 0.8745
572 JBN 0.8744
573 4P5 0.8744
574 4BZ 0.8744
575 AMC 0.8743
576 AHR 0.8743
577 H4N 0.8741
578 7MU 0.8741
579 4JU 0.8741
580 FA1 0.8740
581 5CU 0.8740
582 24B 0.8740
583 LER 0.8740
584 1DU 0.8738
585 MLI 0.8737
586 1CO 0.8737
587 6AI 0.8736
588 6NI 0.8735
589 CHB 0.8735
590 SYN 0.8734
591 N4B 0.8733
592 ANN 0.8733
593 826 0.8732
594 Q02 0.8732
595 RUU 0.8732
596 SSB 0.8731
597 5NU 0.8731
598 MNM 0.8730
599 PRA 0.8729
600 AHN 0.8729
601 4HP 0.8728
602 1P3 0.8728
603 MYJ 0.8728
604 MAK 0.8726
605 MAJ 0.8725
606 WCE 0.8725
607 36E 0.8724
608 P72 0.8723
609 IWT 0.8722
610 L14 0.8722
611 5H1 0.8722
612 PNZ 0.8721
613 NCT 0.8719
614 2HO 0.8718
615 DHS 0.8717
616 MSR 0.8717
617 14O 0.8716
618 JAE 0.8715
619 IPU 0.8714
620 264 0.8713
621 JZ7 0.8711
622 PJL 0.8711
623 911 0.8710
624 5MB 0.8709
625 MSE 0.8709
626 ES9 0.8706
627 MRY 0.8706
628 DLT 0.8705
629 I4B 0.8705
630 9SE 0.8704
631 9TW 0.8703
632 AX7 0.8702
633 AEG 0.8701
634 9RW 0.8699
635 3MB 0.8699
636 6TZ 0.8696
637 NOY 0.8696
638 DOB 0.8695
639 HSM 0.8693
640 7VP 0.8693
641 R2P 0.8693
642 4M0 0.8692
643 MPV 0.8692
644 A3M 0.8691
645 F4E 0.8690
646 DMJ 0.8690
647 4NM 0.8687
648 EVF 0.8687
649 4JT 0.8687
650 JZ5 0.8687
651 MRZ 0.8685
652 TFB 0.8683
653 PRS 0.8682
654 IHB 0.8681
655 BHA 0.8679
656 QUS 0.8679
657 BE7 0.8677
658 ENV 0.8675
659 CN0 0.8675
660 CSS 0.8674
661 FBB 0.8674
662 BDF 0.8673
663 HX4 0.8671
664 CIR 0.8670
665 1L5 0.8670
666 COU 0.8668
667 4FS 0.8666
668 R9S 0.8665
669 SNU 0.8665
670 5HN 0.8664
671 2F6 0.8662
672 4ZA 0.8662
673 5GU 0.8661
674 SYV 0.8660
675 BTL 0.8660
676 270 0.8658
677 BRT 0.8657
678 3DM 0.8655
679 MZW 0.8653
680 CPZ 0.8653
681 41K 0.8653
682 NSP 0.8651
683 TZF 0.8650
684 MAN 0.8649
685 LLH 0.8647
686 2D8 0.8644
687 O8Y 0.8644
688 92K 0.8643
689 8SZ 0.8642
690 4SD 0.8639
691 OW4 0.8639
692 4NZ 0.8637
693 MLE 0.8636
694 LDP 0.8632
695 L99 0.8632
696 RM1 0.8631
697 S7J 0.8630
698 LNR 0.8628
699 36Y 0.8627
700 5RP 0.8626
701 2MH 0.8626
702 SW7 0.8625
703 5NI 0.8623
704 BCU 0.8622
705 XXG 0.8622
706 OHG 0.8620
707 4LV 0.8620
708 XX2 0.8620
709 XRX 0.8617
710 Z13 0.8617
711 GVG 0.8615
712 CEE 0.8615
713 H8N 0.8614
714 C5A 0.8613
715 LY0 0.8612
716 OAF 0.8610
717 AZM 0.8605
718 8WO 0.8603
719 42J 0.8603
720 SHA 0.8599
721 DDK 0.8596
722 CTL 0.8596
723 BNL 0.8595
724 R2B 0.8594
725 263 0.8593
726 1AB 0.8591
727 1DW 0.8589
728 MT2 0.8583
729 GIF 0.8581
730 4A3 0.8580
731 64Z 0.8572
732 3PO 0.8570
733 PH3 0.8566
734 AOT 0.8561
735 B09 0.8555
736 52C 0.8554
737 J9Q 0.8549
738 BAE 0.8544
739 34V 0.8542
740 6NT 0.8541
741 RUY 0.8539
742 CIT 0.8538
743 97T 0.8537
744 A29 0.8537
745 DIE 0.8535
746 2ZM 0.8534
747 API 0.8524
748 LDU 0.8514
749 JAW 0.8513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QDS; Ligand: PGA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1qds.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1QDS; Ligand: PGA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1qds.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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