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Receptor
PDB id Resolution Class Description Source Keywords
4OB6 1.7 Å EC: 3.1.1.1 COMPLEX STRUCTURE OF ESTERASE RPPE S159A/W187H AND SUBSTRATE CPA PSEUDOMONAS A/B HYDROLASE FOLD ESTERASE HSL-LIKE FAMILY HYDROLASE
Ref.: CRYSTAL STRUCTURES OF PSEUDOMONAS PUTIDA ESTERASE R FUNCTIONAL ROLE OF RESIDUES 187 AND 287 IN SUBSTRAT AND CHIRAL RECOGNITION BIOCHEM.BIOPHYS.RES.COMMUN. V. 446 1145 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
S2T A:401;
A:402;
A:403;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
228.629 C10 H9 Cl O4 CC(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4OB6 1.7 Å EC: 3.1.1.1 COMPLEX STRUCTURE OF ESTERASE RPPE S159A/W187H AND SUBSTRATE CPA PSEUDOMONAS A/B HYDROLASE FOLD ESTERASE HSL-LIKE FAMILY HYDROLASE
Ref.: CRYSTAL STRUCTURES OF PSEUDOMONAS PUTIDA ESTERASE R FUNCTIONAL ROLE OF RESIDUES 187 AND 287 IN SUBSTRAT AND CHIRAL RECOGNITION BIOCHEM.BIOPHYS.RES.COMMUN. V. 446 1145 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4OU4 - S2T C10 H9 Cl O4 CC(=O)O[C@....
2 4OB6 - S2T C10 H9 Cl O4 CC(=O)O[C@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4OU4 - S2T C10 H9 Cl O4 CC(=O)O[C@....
2 4OB6 - S2T C10 H9 Cl O4 CC(=O)O[C@....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4OU4 - S2T C10 H9 Cl O4 CC(=O)O[C@....
2 4OB6 - S2T C10 H9 Cl O4 CC(=O)O[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: S2T; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 S2T 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4OB6; Ligand: S2T; Similar sites found with APoc: 135
This union binding pocket(no: 1) in the query (biounit: 4ob6.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2IVD FAD 1.75953
2 6F97 FAD 1.75953
3 2VK2 GZL 1.96078
4 1BXK NAD 2.05279
5 5MSO NAP 2.05279
6 5C8W PCG 2.0979
7 4KCT PYR 2.34604
8 2ZJ1 NAD 2.34604
9 2ZJ1 ARJ 2.34604
10 2OCI TYC 2.3622
11 1WM1 PTB 2.52366
12 1ZZ7 S0H 2.52525
13 4KXL 6C6 2.63158
14 4CIB 7UZ 2.6393
15 3ROE THM 2.64151
16 5XH2 NPO 2.67176
17 2WKW W22 2.7439
18 1C9K 5GP 2.77778
19 4MYD 164 2.77778
20 1A8U BEZ 2.88809
21 5O4J SAH 2.91971
22 5O4J 9KH 2.91971
23 5O4J PJL 2.91971
24 3VET TOY 2.93255
25 2PZM UDP 2.93255
26 2PZM NAD 2.93255
27 1OZH HE3 2.93255
28 5LP1 71H 2.93255
29 3VET ADP 2.93255
30 3VET CP 2.93255
31 5ZI2 NAD 2.93255
32 4C3Y ANB 2.93255
33 2Q1W NAD 3.003
34 4RVU NDP 3.01205
35 6F7L FAD 3.16742
36 6IKG MET ALA ALA 3.22581
37 2G2Y MLI 3.24675
38 1FM9 570 3.30882
39 1OIK AKG 3.32226
40 4HIA FMN 3.40909
41 4OFG PCG 3.47222
42 5JCM FAD 3.51906
43 5JCM ISD 3.51906
44 5JCM NAD 3.51906
45 3OND ADN 3.51906
46 4U7W NDP 3.51906
47 3ZV6 NAD 3.55872
48 3ZV6 4HB 3.55872
49 3T5M AMP 3.57143
50 2FVK DUC 3.57782
51 5CXX FER 3.63636
52 1FEC FAD 3.81232
53 3AYI FAD 3.81232
54 3AYI HCI 3.81232
55 2VOH CIT 3.82166
56 5ZUN 9JX 3.93443
57 3KYQ DPV 4.0201
58 3X0V FAD 4.10557
59 2RG0 CBI 4.10557
60 2WUF KEM 4.12371
61 3DUV KDO 4.19847
62 3KCC CMP 4.23077
63 1ZBQ NAD 4.28135
64 1KEW TYD 4.39883
65 1KEW NAD 4.39883
66 4ARE FLC 4.39883
67 6B5Q PPI CZS 2KY MLY 1XY 4.44444
68 1CX4 CMP 4.59016
69 2CKM AA7 4.69208
70 1QO8 FAD 4.69208
71 1XRO LEU 4.77816
72 1GT6 OLA 4.83271
73 1DQX BMP 4.86891
74 6CQW HI6 4.98534
75 4M52 M52 4.98534
76 5MB4 NAG 4.98534
77 4CNK FAD 4.98534
78 1Z45 NAD 4.98534
79 4R0M FA5 4.98534
80 4ZXF 4S7 5
81 1LBT T80 5.04732
82 5LU5 M7P 5.07614
83 4O4Z N2O 5.19481
84 4N9I PCG 5.2381
85 3QM1 ZYC 5.28302
86 1YBH P22 5.57185
87 2ZL4 ALA ALA ALA ALA 5.61225
88 2D24 XYS XYS 5.8651
89 2J9D ADP 5.88235
90 4KU7 PCG 5.88235
91 1Y7I SAL 5.97015
92 2ZQO NGA 6.15385
93 3ITJ FAD 6.21302
94 5JIB OIA 6.23145
95 4L77 CNL 6.45161
96 3BF8 MLA 6.45161
97 5TPU TYD 6.47482
98 6DEN G8A 6.74487
99 6DEN TP9 6.74487
100 6DEN FAD 6.74487
101 4EXO PYR 6.84932
102 3PNA CMP 7.14286
103 3KP6 SAL 7.28477
104 6GAR FAD 7.33138
105 1MID LAP 7.69231
106 4JB1 NAP 7.94118
107 5ZRR 9J3 8.30189
108 5KAU RHQ 8.48485
109 2IVN ANP 8.78788
110 4ZRN NAD 8.97436
111 2WTN FER 9.16335
112 4P5E N6P 9.21053
113 3GDN HBX 9.67742
114 3GDN FAD 9.67742
115 2X2T GAL NGA 9.80392
116 1IUP ALQ 9.92908
117 2XRH NIO 10
118 1A8S PPI 10.2564
119 5BV6 35G 10.5263
120 2HU5 GLY PHE 11.4369
121 2V92 ATP 11.4943
122 2V92 AMP 11.4943
123 5EHZ 5NZ 11.7302
124 2RHW C0E 12.7208
125 4LXH C1E 12.9964
126 1LLF F23 14.3695
127 1JT2 FER 14.6628
128 4JUI EGR 17.3021
129 5NN0 92H 17.8886
130 4EHQ GBL 18.2432
131 5NNT DPV 21.6216
132 2ZSH GA3 29.912
133 5Z84 CHD 32.1429
134 3EBL GA4 38.1232
135 5HC0 NPO 40.4692
Pocket No.: 2; Query (leader) PDB : 4OB6; Ligand: S2T; 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: 4ob6.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4OB6; Ligand: S2T; Similar sites found with APoc: 240
This union binding pocket(no: 3) in the query (biounit: 4ob6.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 3S0E EOL None
2 1S17 GNR None
3 4EKQ NPO 0.293255
4 5CC2 CKA 1.50943
5 5ZKC 3C0 1.66271
6 4URL XAM 1.72414
7 4Y30 SAH 1.75953
8 4EIL CB3 1.75953
9 2WTX VDO 1.75953
10 3GFZ FMN 1.75953
11 1ME8 RVP 1.75953
12 1DNP FAD 1.75953
13 1PVN MZP 1.75953
14 2OAZ I96 1.75953
15 6D6L FY4 1.76471
16 6AP8 BNY 1.85874
17 5IF4 6AK 1.88679
18 2AAZ CB3 1.89274
19 6BR8 PGV 1.98413
20 6BA2 7KM 2.0339
21 6C7D EOJ 2.05279
22 1NU4 MLA 2.06186
23 3KDU NKS 2.16606
24 5LX9 OLB 2.28013
25 2ZAT NAP 2.30769
26 1N4H REA 2.3166
27 1SR7 MOF 2.3166
28 6FXR AKG 2.34604
29 4ZBR NPS 2.34604
30 4ZBR DIF 2.34604
31 5NI5 8YB 2.43056
32 6BYM HC3 2.46305
33 5G5W R8C 2.5
34 1QNF FAD 2.6393
35 2Q8G AZX 2.6393
36 3TDC 0EU 2.6393
37 1LOX RS7 2.6393
38 3E7O 35F 2.6393
39 5J6A P46 2.6393
40 4IA6 EIC 2.6393
41 2HKJ RDC 2.6393
42 4WPF 3SN 2.65152
43 1PZO CBT 2.6616
44 2FV5 541 2.68199
45 1F28 F89 2.6936
46 5N7O 69Y 2.71493
47 5XVG 8FX 2.73038
48 4P6X HCY 2.7451
49 1YUC EPH 2.7451
50 4GGL CJC 2.7907
51 1RX0 2MC 2.79898
52 4J4V SVR 2.82258
53 2E2R 2OH 2.86885
54 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 2.86885
55 5WX3 COA 2.93255
56 5NTP 98E 2.94118
57 3ET3 ET1 3.08219
58 6CR2 LFV 3.14465
59 5U6C 7YS 3.1746
60 2HFP NSI 3.19149
61 4HEE 14R 3.19149
62 3B9Z CO2 3.22581
63 1GNI OLA 3.22581
64 2YB9 HA0 3.22581
65 4J6C STR 3.22581
66 5WP4 SAH 3.22581
67 5X5M 7YU 3.24074
68 1H9G COA MYR 3.29218
69 3FUR Z12 3.30882
70 3H0A D30 3.30882
71 4IS0 1R4 3.3195
72 1U1W 3HA 3.3557
73 1X0P FAD 3.4965
74 3WV1 WHH 3.50877
75 5EK3 5PK 3.51906
76 3F3E LEU 3.51906
77 6BR9 PGV 3.51906
78 5TIV A3P 3.55731
79 5FVJ ACO 3.61446
80 2XXP DSL 3.81232
81 1EWF PC1 3.81232
82 5OM2 DXT 3.81232
83 4J7U NAP 3.81944
84 4J7U YTZ 3.81944
85 5HCN DAO 3.83142
86 5EXA 5SO 3.91304
87 6H8S FSZ 3.98671
88 5AHM IMP 4
89 6AYI C3G 4.0201
90 4COL DTP 4.10557
91 1G27 BB1 4.16667
92 5IFS ADP 4.21941
93 4WVO 3UZ 4.22961
94 1LQY BB2 4.34783
95 4DOO DAO 4.39024
96 5N69 2OW 4.39883
97 4QWT ACD 4.39883
98 1P1M MET 4.4335
99 4BNU 9KQ 4.46097
100 1K7L 544 4.51389
101 5YWX 93C 4.54545
102 5YWX GSH 4.54545
103 5AZC PGT 4.66667
104 2I6A 5I5 4.69208
105 1U3D FAD 4.69208
106 4CA5 3EF 4.69208
107 4H03 LAR 4.69208
108 4GU5 FAD 4.69208
109 2WOX NDP 4.69208
110 2OZ5 7XY 4.72973
111 3NHT U46 4.72973
112 1Y60 H4M 4.73373
113 5XK9 DMA 4.74138
114 5XK9 GST 4.74138
115 5CYV WCA 4.79452
116 6C7R EO4 4.8
117 3SXS PP2 4.85075
118 3HPY MCT 4.85437
119 1DNA CB3 4.92424
120 2EIX FAD 4.93827
121 1M5B BN1 4.94297
122 6BTN E8M 4.9505
123 5IKH 6BW 4.98534
124 5NTW 98N 4.98534
125 1N0U SO1 4.98534
126 4Z87 5GP 4.98534
127 4TXJ THM 4.98534
128 6ESN BWE 4.98534
129 5IXK 6EW 4.98534
130 3SXN COA 4.98534
131 3PE2 E1B 5.04451
132 1JR8 FAD 5.12821
133 1AXW MTX 5.28302
134 1TDU CB3 5.28302
135 2KCE D16 5.30303
136 1AIQ CB3 5.30303
137 1ZPR CB3 5.30303
138 1KCE CB3 5.30303
139 4GEV CB3 5.30303
140 4ISK 1JY 5.30303
141 6CDZ CB3 5.32319
142 4RC8 STE 5.40541
143 1Q3A NGH 5.45455
144 4DOL PLM 5.52995
145 5AAV GW5 5.55556
146 2BJ4 OHT 5.55556
147 3U5S FAD 5.55556
148 3F8C HT1 5.55556
149 5MBC FMN 5.57185
150 1Y8Q ATP 5.57185
151 5XNC MTA 5.57185
152 5C1M OLC 5.6
153 3O55 FAD 5.6
154 2QE4 JJ3 5.64516
155 2ZCQ B65 5.8651
156 1JQI CAA 5.8651
157 6BMS PLM 5.8651
158 2O5L MNR 5.88235
159 3QP8 HL0 5.97826
160 5B4B LP5 6.04839
161 4GBD MCF 6.15836
162 1ZDT PEF 6.22407
163 4OHU 2TK 6.22837
164 4OHU NAD 6.22837
165 3V78 ET 6.25
166 4RPO T6C 6.27803
167 5K52 OCD 6.41509
168 1BQ1 CB3 6.43939
169 3W54 RNB 6.45161
170 4JD3 PLM 6.74487
171 4JD3 COA 6.74487
172 3KXC PLM 6.96203
173 4LY9 1YY 7.03812
174 2X24 X24 7.03812
175 3RUG DB6 7.07071
176 3BEJ MUF 7.14286
177 6AYH C3G 7.46269
178 4OIV XX9 7.52212
179 1WMA AB3 7.6087
180 1WMA NDP 7.6087
181 1T3Q MCN 7.62463
182 3QKD HI0 7.73481
183 3OZV ECN 7.91789
184 5M3Z PY6 7.91789
185 5M3Z PLP 7.91789
186 5M3Z NLE 7.91789
187 2AIB ERG 8.16327
188 5LOF 70R 8.21114
189 5JNN 6LM 8.42105
190 2BW7 APC 8.5044
191 2BW7 ECS 8.5044
192 4L1F COS 8.79765
193 3ZLM ANP 9.04255
194 2UXI G50 9.04762
195 4M73 M72 9.09091
196 4M73 SAH 9.09091
197 1OW4 2AN 9.30233
198 5GUE GGS 9.36556
199 2HJ3 FAD 9.6
200 2QJY SMA 9.62567
201 1GUX ASP LEU TYR CYS TYR GLU GLN LEU ASN 9.63303
202 5UC9 MYR 9.73451
203 3SE5 ANP 10.3659
204 4NG2 OHN 10.6195
205 3VPD ANP 11.3879
206 3ZC7 ATP 11.4173
207 4UYE 9F9 11.8644
208 1N6B DMZ 12.0235
209 2VL8 UDP 12.0235
210 5WRE 7TL 12.2581
211 6GKV SAH 12.3167
212 5CSD ACD 12.5786
213 3R1V AZB 12.5984
214 3E2M E2M 13.5135
215 3RET SAL 13.8614
216 3RET PYR 13.8614
217 4PGK Y69 13.9344
218 5U3B 7TD 14.0468
219 5MWE TCE 14.2857
220 3ZCB ATP 14.6465
221 2OKL BB2 15.1351
222 2IBZ SMA 15.9574
223 1EZV SMA 16.129
224 3CXH SMA 16.129
225 1Q1Y BB2 17.2775
226 1QV1 CZH 19.4872
227 5Z1N PEF 19.6429
228 1N5S ADL 23.2143
229 2Y69 CHD 24.0469
230 5K53 STE 24.4275
231 3R35 4CO 27.1523
232 5ZCO TGL 32.1429
233 2DYS TGL 32.1429
234 5ZCO CHD 32.1429
235 2DYR TGL 32.1429
236 5Z84 PGV 32.1429
237 2DYR PGV 32.1429
238 5ZCO PGV 32.1429
239 5Z84 TGL 32.1429
240 2DYS PGV 32.1429
Pocket No.: 4; Query (leader) PDB : 4OB6; Ligand: S2T; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4ob6.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4OB6; Ligand: S2T; Similar sites found with APoc: 2
This union binding pocket(no: 5) in the query (biounit: 4ob6.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 6B21 C9V 4.98534
2 4XIZ LPP 10
Pocket No.: 6; Query (leader) PDB : 4OB6; Ligand: S2T; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4ob6.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
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