Receptor
PDB id Resolution Class Description Source Keywords
3LPF 2.26 Å EC: 3.2.1.31 STRUCTURE OF E. COLI BETA-GLUCURONIDASE BOUND WITH A NOVEL, INHIBITOR 1-((6,7-DIMETHYL-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)M( 2-HYDROXYETHYL)-3-(3-METHOXYPHENYL)THIOUREA ESCHERICHIA COLI ALPHA/BETA BARREL SUGAR-BINDING DOMAIN BETA-SANDWICH DOMAIGLYCOSYL HYDROLASE BETA-GLUCURONIDASE INHIBITOR GLYCOSIDAHYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: ALLEVIATING CANCER DRUG TOXICITY BY INHIBITING A BA ENZYME. SCIENCE V. 330 831 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
Z77 A:604;
B:604;
Valid;
Valid;
none;
none;
ic50 = 369 nM
411.517 C22 H25 N3 O3 S Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3LPF 2.26 Å EC: 3.2.1.31 STRUCTURE OF E. COLI BETA-GLUCURONIDASE BOUND WITH A NOVEL, INHIBITOR 1-((6,7-DIMETHYL-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)M( 2-HYDROXYETHYL)-3-(3-METHOXYPHENYL)THIOUREA ESCHERICHIA COLI ALPHA/BETA BARREL SUGAR-BINDING DOMAIN BETA-SANDWICH DOMAIGLYCOSYL HYDROLASE BETA-GLUCURONIDASE INHIBITOR GLYCOSIDAHYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: ALLEVIATING CANCER DRUG TOXICITY BY INHIBITING A BA ENZYME. SCIENCE V. 330 831 2010
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3K4D ic50 = 586 nM EVA C6 H9 N O6 [C@@H]1([C....
2 5CZK Ki = 1.9 uM 57Z C21 H23 N3 O3 S Cc1cc(c2c(....
3 3LPF ic50 = 369 nM Z77 C22 H25 N3 O3 S Cc1cc2c(cc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3K4D ic50 = 586 nM EVA C6 H9 N O6 [C@@H]1([C....
2 5CZK Ki = 1.9 uM 57Z C21 H23 N3 O3 S Cc1cc(c2c(....
3 3LPF ic50 = 369 nM Z77 C22 H25 N3 O3 S Cc1cc2c(cc....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3K4D ic50 = 586 nM EVA C6 H9 N O6 [C@@H]1([C....
2 5CZK Ki = 1.9 uM 57Z C21 H23 N3 O3 S Cc1cc(c2c(....
3 3LPF ic50 = 369 nM Z77 C22 H25 N3 O3 S Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: Z77; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 Z77 1 1
2 57Z 0.415094 0.970149
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3LPF; Ligand: Z77; Similar sites found: 204
This union binding pocket(no: 1) in the query (biounit: 3lpf.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.04639 0.42131 None
2 4J7H TRH 0.002022 0.40573 1.06157
3 4J7H TLO 0.00344 0.40138 1.06157
4 1XOC VAL ASP SER LYS ASN THR SER SER TRP 0.002413 0.40021 1.15385
5 4IHQ ADP 0.008107 0.41161 1.16959
6 3O2K QRP 0.0009678 0.4445 1.26582
7 3O2K DST 0.005599 0.42334 1.26582
8 1PEA ACM 0.003408 0.45844 1.2987
9 1C7S CBS 0.001603 0.4306 1.4876
10 1PX8 XYP 0.0000001205 0.63612 1.6
11 1WDA BAG 0.006177 0.41655 1.65289
12 1KTC NGA 0.00345 0.4324 1.7284
13 4KCF AKM 0.003084 0.40518 1.81818
14 2QLX RM4 0.001221 0.4724 1.85185
15 1TDF NAP 0.005069 0.41064 1.89873
16 3Q9T FAY 0.001787 0.40218 1.90641
17 2C31 TZD 0.008318 0.40373 1.93662
18 4HA6 FAD 0.0007951 0.41876 1.9685
19 3K37 BCZ 0.00914 0.40506 2.01511
20 2RDT 2RD 0.001743 0.42411 2.06718
21 2RDT FMN 0.005374 0.40036 2.06718
22 1A27 EST 0.00398 0.4067 2.07612
23 3E5P PPI 0.009147 0.45784 2.15633
24 3P7I P7I 0.003275 0.43337 2.18069
25 3GJB AKG 0.003152 0.42875 2.19436
26 1WRA PC 0.0003936 0.49584 2.27273
27 4LHM AZZ 0.01547 0.40901 2.27273
28 1U5R ATP 0.0006733 0.43535 2.29885
29 3TFC PEP 0.00483 0.4261 2.33766
30 4M5P MLA 0.002312 0.48464 2.457
31 4M5P 23W 0.00759 0.44118 2.457
32 4M5P FMN 0.001413 0.40732 2.457
33 3JQ3 ADP 0.007484 0.40854 2.45902
34 2ZWS PLM 0.006262 0.47086 2.47934
35 3ZPG 5GP 0.01288 0.43666 2.47934
36 3D3H M4O 0.002743 0.4127 2.5
37 1ZK7 FAD 0.002956 0.40227 2.56959
38 3TKA CTN 0.001939 0.51088 2.59366
39 3ZF8 GDP 0.01173 0.40062 2.62295
40 1E4E PHY 0.004242 0.40567 2.62391
41 4OB6 S2T 0.004781 0.40374 2.6393
42 2Q1A 2KT 0.02063 0.40832 2.73038
43 4M51 BEZ 0.009669 0.43595 2.8103
44 3PLN U5P 0.006089 0.42177 2.83019
45 1EYE PMM 0.005429 0.40978 2.85714
46 1YBH FAD 0.01458 0.40086 2.88136
47 2IMP NAI 0.0105 0.40292 2.92276
48 2IXB NAD 0.0006608 0.4067 2.92793
49 2B7N NTM 0.006147 0.42691 2.9304
50 3WE0 FAD 0.000271 0.43381 2.93103
51 3DG6 MUC 0.001783 0.4241 2.99728
52 1YHM AHD 0.004965 0.43104 3.03867
53 2QCX PF1 0.003782 0.4363 3.04183
54 1EB9 HBA 0.005116 0.4108 3.05344
55 3R51 MMA 0.03472 0.41421 3.125
56 4IAE 1DX 0.0007243 0.42546 3.1746
57 3DER ALA LYS 0.0003699 0.43101 3.18841
58 3QV9 QV7 0.001954 0.44906 3.20641
59 1Q11 TYE 0.01091 0.41084 3.22581
60 3U1T MLI 0.003483 0.45068 3.23625
61 1B5E DCM 0.0119 0.40463 3.25203
62 1SS4 GSH 0.01869 0.44627 3.26797
63 4JEJ 1GP 0.00635 0.4071 3.27869
64 3QP4 HL0 0.005045 0.40287 3.2967
65 2VKL MLT 0.008343 0.45457 3.33333
66 2Q09 DI6 0.004496 0.42231 3.36538
67 1NNS ASP 0.009759 0.40386 3.37423
68 3UEC ALA ARG TPO LYS 0.002163 0.46055 3.42466
69 3F3E LEU 0.0001613 0.4338 3.46821
70 2QF7 COA 0.003879 0.4112 3.47107
71 1WGC SIA GAL BGC 0.03415 0.42132 3.50877
72 3I8P 840 0.00257 0.41376 3.51288
73 2VAR KDF 0.001732 0.42928 3.51438
74 2ZSC BTN 0.002203 0.42058 3.5461
75 4C6F NCD 0.00979 0.40381 3.56234
76 4C6F DOR 0.00979 0.40381 3.56234
77 2Z9V PXM 0.01342 0.40695 3.57143
78 4JHG ZEA 0.00417 0.40595 3.57143
79 2IZ1 ATR 0.02334 0.40583 3.5865
80 4OYA 1VE 0.001341 0.44311 3.61702
81 4BG1 OGA 0.000626 0.41914 3.61757
82 4BG1 IVL 0.000626 0.41914 3.61757
83 1JH7 UVC 0.007704 0.42253 3.7037
84 2Q1S NAI 0.001843 0.407 3.71353
85 1F1V DHY 0.001403 0.44341 3.71517
86 1Z4V DAN 0.002313 0.42435 3.7594
87 2HNK SAH 0.001004 0.41615 3.76569
88 2ORV 4TA 0.001109 0.40028 3.84615
89 2ZJF BSU 0.001151 0.44146 3.8674
90 1SQ5 PAU 0.004511 0.42738 3.8961
91 1SQ5 ADP 0.005288 0.41023 3.8961
92 1CKM GTP 0.01202 0.40446 3.93939
93 4L6C 0BT 0.0009172 0.40987 3.9604
94 3F8C HT1 0.01568 0.40874 3.96825
95 1HDR NAD 0.001864 0.41151 4.09836
96 2Y7P SAL 0.008507 0.4155 4.12844
97 2NCD ADP 0.01069 0.41618 4.28571
98 3CQ5 PMP 0.01018 0.40748 4.33604
99 3SHR CMP 0.005438 0.41417 4.34783
100 3F81 STT 0.01059 0.43399 4.37158
101 1YOA FMN 0.02048 0.44166 4.40252
102 3GM5 CIT 0.004368 0.43949 4.40252
103 3I0O SMI 0.01352 0.41163 4.42478
104 3I0O ADP 0.007756 0.40791 4.42478
105 3EW2 BTN 0.002454 0.43329 4.44444
106 1E5F PLP 0.001802 0.41948 4.45545
107 1V6A TRE 0.01701 0.40716 4.51807
108 1ZZ7 S0H 0.0041 0.42917 4.54545
109 2YDW WSH 0.005325 0.41454 4.57516
110 2C5S AMP 0.004382 0.42278 4.60048
111 4NAO AKG 0.01453 0.421 4.60123
112 2GWD GLU 0.008608 0.41052 4.67706
113 1Z44 NPO 0.01237 0.45411 4.73373
114 1RZM E4P 0.005278 0.44205 4.73373
115 1RZM PEP 0.005054 0.42525 4.73373
116 4R33 SAH 0.00006668 0.44008 4.7619
117 4R33 TRP 0.00006668 0.44008 4.7619
118 4EXO PYR 0.005173 0.44945 4.79452
119 1I0Z OXM 0.02313 0.42343 4.8048
120 1O9U ADZ 0.00459 0.45984 4.85714
121 1Y7P RIP 0.01555 0.42568 4.93274
122 1XX4 BAM 0.005882 0.42504 4.98084
123 4K30 NLG 0.01504 0.4048 5
124 1TOI HCI 0.0003872 0.41069 5.05051
125 5DRN 5CT 0.03442 0.41767 5.09259
126 1DXY COI 0.01634 0.43129 5.1051
127 1NU4 MLA 0.0014 0.50763 5.15464
128 3DGB MUC 0.001317 0.43395 5.2356
129 2C2A ADP 0.001306 0.42032 5.42636
130 1BTN I3P 0.001696 0.50222 5.66038
131 4JWX 1N4 0.01822 0.40119 5.71429
132 2WA4 069 0.0008831 0.44077 5.73066
133 3P3N AKG 0.008157 0.42698 5.73066
134 3NFZ 3NF 0.0006594 0.44575 5.8104
135 2XVE FAD 0.002402 0.41656 5.81897
136 1Y75 NAG 0.003671 0.42599 5.9322
137 3R35 4CO 0.001066 0.40039 5.96026
138 1Y1A GSH 0.00008663 0.57974 6.01093
139 3RF4 FUN 0.008917 0.41462 6.03448
140 2XCG XCG 0.0003001 0.41558 6.15385
141 1JN2 SFP 0.0004777 0.52782 6.32911
142 2F59 INI 0.003394 0.40159 6.36943
143 2Y7G AAE 0.002692 0.41301 6.38298
144 2RCN GDP 0.001551 0.43622 6.42458
145 4TMK T5A 0.01511 0.40844 6.57277
146 3I51 45C 0.006432 0.40688 6.66667
147 3KMT SAH 0.0006631 0.44048 6.72269
148 1SC3 MLI 0.01348 0.42877 6.74157
149 2PP3 LGT 0.001909 0.42296 6.78392
150 1ZJ6 G3D 0.007271 0.40479 6.95187
151 3BRE C2E 0.003091 0.44641 6.98324
152 3QDY A2G GAL 0.001329 0.47871 6.99301
153 3QDY CBS 0.006458 0.43787 6.99301
154 3QDT A2G GAL 0.03106 0.41063 6.99301
155 1TUV VK3 0.0156 0.43234 7.01754
156 1ECM TSA 0.0005505 0.46035 7.33945
157 2VDJ HSE 0.01968 0.42056 7.6412
158 1QO0 BMD 0.01961 0.40935 7.65306
159 3BHO B4P 0.04614 0.41414 7.69231
160 1EXB NDP 0.00244 0.42168 7.76699
161 1V7R CIT 0.002722 0.48082 8.06452
162 1GJW MAL 0.00222 0.42992 8.09917
163 1GJW GLC 0.02255 0.41181 8.09917
164 1T0S BML 0.006279 0.44527 8.13953
165 2F2U M77 0.01113 0.40155 8.20895
166 3AYS CT3 0.003317 0.42286 8.24468
167 1N9L FMN 0.002754 0.40478 8.25688
168 1SJW NGV 0.002731 0.41277 8.33333
169 1XE7 GUN 0.02426 0.42235 8.37438
170 1H8G CHT 0.0161 0.44761 8.42105
171 2OFE NAG 0.008558 0.42602 8.4507
172 1ULE GLA GAL NAG 0.01428 0.42752 8.66667
173 1G8S MET 0.007118 0.42971 8.69565
174 3W8S GSH 0.01316 0.41215 8.73786
175 3MD0 GDP 0.01534 0.40001 9.01408
176 3S9K CIT 0.0007543 0.51569 9.32203
177 2XDQ MGX 0.04338 0.40912 9.58904
178 4N7C AEF 0.02282 0.41156 9.65909
179 4JCA CIT 0.004515 0.46897 10.1796
180 1Y9Q MED 0.001182 0.46562 11.9792
181 1OGD RIP 0.00966 0.41312 12.2137
182 4L7I SAM 0.002662 0.40914 12.285
183 3MAG 3MA 0.005184 0.46573 12.3779
184 2V5E SCR 0.0007157 0.51207 12.5
185 2WMO GTP 0.004067 0.41042 12.6316
186 1Y2W NAG 0.02035 0.4086 12.6761
187 2IYG FMN 0.003958 0.41518 12.9032
188 2FR6 CTN 0.001796 0.41132 13.0137
189 2FR6 URI 0.003202 0.40248 13.0137
190 1YRX FMN 0.0006512 0.43588 13.2231
191 1UW1 ADP 0.011 0.41564 15
192 2YLD CMO 0.02071 0.40825 15.748
193 1V35 NAI 0.001935 0.4043 17.0213
194 2PR5 FMN 0.001568 0.41339 17.4242
195 2O66 FLC 0.02091 0.40314 18.5185
196 1C1L GAL BGC 0.0084 0.4324 18.9781
197 2Q37 3AL 0.0007738 0.46695 19.337
198 2FOI JPA 0.008996 0.4053 21.6667
199 4U9W SER GLY ARG GLY LYS NH2 0.02315 0.40353 23.6715
200 1TH8 ADP 0.004127 0.41902 25.8621
201 2E1A MSE 0.01111 0.40588 26.6667
202 1UO4 PIH 0.02694 0.42696 29.4118
203 4CCO OGA 0.009656 0.41312 30
204 4COQ SAN 0.007671 0.42821 33.6032
Pocket No.: 2; Query (leader) PDB : 3LPF; Ligand: Z77; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3lpf.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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