Receptor
PDB id Resolution Class Description Source Keywords
3RGA 1.59 Å EC: 3.3.2.- CRYSTAL STRUCTURE OF EPOXIDE HYDROLASE FOR POLYETHER LASALOC BIOSYNTHESIS STREPTOMYCES LASALIENSIS NTF2-LIKE EPOXIDE-OPENING CYCLIC ETHER FORMATION ISOMERASE
Ref.: ENZYMATIC CATALYSIS OF ANTI-BALDWIN RING CLOSURE IN POLYETHER BIOSYNTHESIS NATURE V. 483 355 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:305;
A:306;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
FMT A:309;
A:310;
A:311;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
GOL A:303;
A:304;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ILD A:302;
Valid;
none;
submit data
501.655 C29 H43 N O6 CC[C@...
LSB A:301;
Valid;
none;
submit data
501.655 C29 H43 N O6 CC[C@...
MOH A:307;
A:308;
Invalid;
Invalid;
none;
none;
submit data
32.042 C H4 O CO
NA A:312;
Part of Protein;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RGA 1.59 Å EC: 3.3.2.- CRYSTAL STRUCTURE OF EPOXIDE HYDROLASE FOR POLYETHER LASALOC BIOSYNTHESIS STREPTOMYCES LASALIENSIS NTF2-LIKE EPOXIDE-OPENING CYCLIC ETHER FORMATION ISOMERASE
Ref.: ENZYMATIC CATALYSIS OF ANTI-BALDWIN RING CLOSURE IN POLYETHER BIOSYNTHESIS NATURE V. 483 355 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3RGA - ILD C29 H43 N O6 CC[C@H]([C....
2 4RZM - LSD C34 H54 O8 CC[C@H]([C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3RGA - ILD C29 H43 N O6 CC[C@H]([C....
2 4RZM - LSD C34 H54 O8 CC[C@H]([C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3RGA - ILD C29 H43 N O6 CC[C@H]([C....
2 4RZM - LSD C34 H54 O8 CC[C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ILD; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 ILD 1 1
2 LSB 0.405172 0.933333
Ligand no: 2; Ligand: LSB; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 LSB 1 1
2 ILD 0.405172 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RGA; Ligand: ILD; Similar sites found: 53
This union binding pocket(no: 1) in the query (biounit: 3rga.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VWA PTY 0.03054 0.41111 None
2 4WG0 CHD 0.02376 0.4108 None
3 1OPB RET 0.01421 0.40004 0.746269
4 1RJW ETF 0.02312 0.40218 1.41343
5 2QES ADE 0.03153 0.41099 1.53257
6 4RW3 TDA 0.02561 0.42817 1.76678
7 3HYW DCQ 0.02184 0.41372 2.12014
8 4CPH LH4 0.008051 0.41517 2.3622
9 3KU0 ADE 0.04402 0.40226 2.78884
10 4FFG LBS 0.01491 0.4144 2.82686
11 5E58 CPZ 0.03641 0.40017 3.18021
12 4YHG CT3 0.0168 0.4001 3.18021
13 5L6G XYP 0.006387 0.44261 3.53357
14 3HP9 CF1 0.01375 0.43241 3.53357
15 3VSV XYP 0.02072 0.407 3.53357
16 2HFK E4H 0.02543 0.40658 3.53357
17 4DW4 U5P 0.009688 0.41139 3.59281
18 5CHR 4NC 0.03338 0.40376 3.64964
19 3HAV ATP 0.02663 0.40836 3.67893
20 3BPX SAL 0.01433 0.42386 3.88693
21 3PUR 2HG 0.0208 0.41297 3.88693
22 4D4U FUC GAL 0.03172 0.4051 3.88693
23 5UC9 MYR 0.01592 0.42047 4.24028
24 1OIJ AKG 0.03255 0.40065 4.24028
25 2OCI TYC 0.03588 0.40013 4.33071
26 3VV1 GAL FUC 0.01588 0.40697 4.375
27 3KYQ DPV 0.004027 0.44825 4.52261
28 4MRP GSH 0.01948 0.4196 4.59364
29 5KOD IAC 0.04551 0.40116 4.59364
30 5V4R MGT 0.02902 0.4125 4.93827
31 1GEG GLC 0.02694 0.41683 5.07812
32 3N7S 3N7 0.01979 0.42277 5.21739
33 5UGW GSH 0.00472 0.45286 5.71429
34 1DZK PRZ 0.01272 0.40581 5.73248
35 1Y2F WAI 0.0259 0.41208 5.7554
36 2WTN FER 0.02639 0.40164 5.9761
37 4IV9 TSR 0.01437 0.41743 6.00707
38 5GQX GLC GLC GLC 0.003134 0.40707 7.42049
39 2GBB CIT 0.02711 0.40104 7.69231
40 5TFZ 7BC 0.02256 0.40512 8
41 3DTU DXC 0.03661 0.40263 8.01527
42 3RDE OYP 0.004948 0.40396 8.48057
43 4A7W GTP 0.01987 0.42077 10.4167
44 1SBR VIB 0.02401 0.40789 11.3074
45 5BVB DOG 0.01383 0.40058 11.3636
46 5XNA SHV 0.02583 0.40823 11.5942
47 1JT2 FER 0.02063 0.4147 13.4328
48 2WDQ CBE 0.03374 0.40094 13.4454
49 4XBT 3ZQ 0.0005817 0.45912 13.5484
50 4XBT FLC 0.0007172 0.45504 13.5484
51 3RET PYR 0.01089 0.40898 25.7426
52 3RET SAL 0.01089 0.40898 25.7426
53 1OGX EQU 0.0002746 0.48406 45.8015
Pocket No.: 2; Query (leader) PDB : 3RGA; Ligand: LSB; Similar sites found: 276
This union binding pocket(no: 2) in the query (biounit: 3rga.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4QYN RTL 0.0006657 0.45925 None
2 1VYF OLA 0.002457 0.43511 None
3 2QL9 CIT 0.0001132 0.40371 None
4 4Z28 BTN 0.01237 0.40352 None
5 4WN5 MVC 0.001751 0.40018 None
6 3AGC RCC 0.005288 0.42444 0.724638
7 1OPB RET 0.004206 0.41717 0.746269
8 1VPV PLM 0.01233 0.40586 1.06007
9 3BRN SRO 0.01594 0.40769 1.27389
10 2ZHL NAG GAL GAL NAG 0.0004491 0.46651 1.35135
11 3A7R LAQ 0.02196 0.40487 1.41343
12 2P7Q GG6 0.001183 0.41443 1.50376
13 4Q0L V14 0.008782 0.41123 1.52091
14 3E2M E2M 0.01284 0.40358 1.62162
15 4KP7 NAP 0.02871 0.40973 1.76678
16 3G5D 1N1 0.04137 0.40457 1.76678
17 3B6R ADP 0.007394 0.40215 1.76678
18 5H2D ERG 0.01309 0.40012 1.76678
19 1Y7P RIP 0.0003851 0.48004 1.79372
20 4MNS 2AX 0.000574 0.49335 1.88679
21 5FU3 BGC BGC BGC 0.006459 0.42865 1.88679
22 4REI 3MV 0.005626 0.43158 1.98676
23 2Y88 2ER 0.0007059 0.47668 2.04918
24 4H6B 10X 0.01557 0.40286 2.05128
25 4WVW SLT 0.001792 0.45236 2.08333
26 3Q8G PEE 0.01055 0.43462 2.12014
27 3FW9 SLX 0.003288 0.42198 2.12014
28 1OFL NGK GCD 0.009175 0.41672 2.12014
29 4IJP 1EH 0.005605 0.41346 2.12014
30 4OYA 1VE 0.04361 0.40847 2.12014
31 4ANW O92 0.0154 0.40784 2.12014
32 5C3R AKG 0.004846 0.40438 2.12014
33 5C3R HMU 0.004846 0.40438 2.12014
34 4V24 GYR 0.01885 0.40366 2.12014
35 5HES 032 0.01246 0.4011 2.12014
36 2ZSC BTN 0.005375 0.40335 2.12766
37 4WW7 AMP 0.002658 0.43 2.13904
38 2HZQ STR 0.001084 0.46852 2.29885
39 4BX7 B4F 0.002091 0.44321 2.34375
40 3T2W BTN 0.002547 0.43629 2.45902
41 1GP6 QUE 0.002363 0.43918 2.4735
42 1GP6 SIN 0.002542 0.4361 2.4735
43 5L9V OGA 0.003053 0.43255 2.4735
44 1JL0 PUT 0.005172 0.4243 2.4735
45 3B1Q NOS 0.002939 0.42416 2.4735
46 3RDO BTN 0.002036 0.4216 2.4735
47 4L3L 5FI 0.00807 0.41862 2.4735
48 1U6R ADP 0.006194 0.40764 2.4735
49 4BQY FNT 0.002509 0.40328 2.4735
50 2NVA PL2 0.01576 0.4009 2.4735
51 1ZM1 BGC BGC BGC 0.002104 0.42637 2.48963
52 5DQ8 FLF 0.00397 0.42554 2.5
53 5T8O 76Z 0.003172 0.40434 2.5788
54 1I7M PUT 0.005637 0.41886 2.62172
55 1J3R 6PG 0.0006883 0.42752 2.63158
56 3W68 VIV 0.006493 0.41407 2.63158
57 2TPS TPS 0.01478 0.4022 2.64317
58 3X00 ZOF EDN ZOF 0.01729 0.43224 2.72109
59 3X00 ZOF ZOF EDN 0.01774 0.43224 2.72109
60 2A1L PCW 0.000989 0.47765 2.82686
61 4FFG LBS 0.002696 0.41853 2.82686
62 1ZB6 DIN 0.008091 0.41722 2.82686
63 1ZB6 GST 0.009555 0.41516 2.82686
64 4XDA RIB 0.00898 0.41018 2.82686
65 4FFG 0U8 0.007514 0.4096 2.82686
66 4E93 GUI 0.0199 0.40253 2.82686
67 5FS0 5JC 0.006681 0.42091 2.8436
68 3MPB FRU 0.005839 0.41061 2.84553
69 5E89 TD2 0.004338 0.41244 2.8777
70 2IFW ACE PHE LYS PHE PSA LEU AAR 0.003652 0.4375 2.91262
71 5O4J 9KH 0.0238 0.40213 2.91971
72 5O4J SAH 0.0238 0.40213 2.91971
73 3STD MQ0 0.001458 0.44723 3.0303
74 3PFG TLO 0.00228 0.45783 3.04183
75 2Y6Q I7T 0.00256 0.46119 3.18021
76 1OUK 084 0.01776 0.44393 3.18021
77 4AZW ATP 0.002221 0.43163 3.18021
78 3LOO B4P 0.0142 0.41402 3.18021
79 4QTB 38Z 0.00975 0.41341 3.18021
80 3PQB VGP 0.007205 0.4103 3.18021
81 4FG8 ATP 0.006624 0.41017 3.18021
82 3B8Y ADA ADA ADA ADA 0.01662 0.40147 3.18021
83 2WOX NDP 0.02607 0.40021 3.18021
84 3E8T UQ8 0.00338 0.46025 3.18182
85 5T7I LAT NAG GAL 0.0005664 0.48252 3.22581
86 3IS2 FAD 0.007048 0.42003 3.24675
87 1DZT ATY 0.004744 0.43891 3.27869
88 4XT2 43L 0.0007491 0.41248 3.30579
89 2GQR ADP 0.007728 0.4013 3.37553
90 2V0U FMN 0.001194 0.42181 3.42466
91 1MGP PLM 0.01401 0.40328 3.51438
92 2XK9 XK9 0.002326 0.45062 3.53357
93 4OPC PGT 0.01777 0.44635 3.53357
94 4FHD 0TT 0.005915 0.42758 3.53357
95 4FHD EEM 0.005915 0.42758 3.53357
96 4J7Q B7N 0.007783 0.4255 3.53357
97 4OPC FDA 0.03991 0.42455 3.53357
98 2YAK OSV 0.01126 0.41181 3.53357
99 4U44 3D9 0.006308 0.40729 3.53357
100 5AX9 4KT 0.004781 0.40452 3.53357
101 3NW7 LGV 0.03721 0.40092 3.53357
102 5GM5 CBI 0.00338 0.40525 3.63636
103 4COQ SAN 0.01783 0.40475 3.64372
104 1EPB REA 0.000476 0.45496 3.65854
105 2WA4 069 0.0003089 0.47405 3.88693
106 4YZC STU 0.0008289 0.47333 3.88693
107 4D4U FUC NDG GAL FUC 0.004092 0.44094 3.88693
108 3PUR 2HG 0.005996 0.43134 3.88693
109 2C49 ADN 0.002579 0.42464 3.88693
110 4D4U FUC GAL NAG 0.008417 0.42247 3.88693
111 2XIQ MLC 0.0142 0.40704 3.88693
112 1EWF PC1 0.03156 0.40104 3.88693
113 1MH5 HAL 0.01444 0.40123 3.91304
114 3WG3 A2G GAL NAG FUC 0.0002243 0.43924 3.93258
115 2QO4 CHD 0.008954 0.41649 3.96825
116 5UQD AKG 0.009068 0.41944 4.0724
117 1JIF CU BLM 0.01598 0.402 4.09836
118 5KEW 6SB 0.004758 0.43552 4.16667
119 5X8G S0N 0.03632 0.40382 4.24028
120 5LJB RTL 0.001822 0.40824 4.44444
121 4HIA FMN 0.0007036 0.47546 4.54545
122 1FDQ HXA 0.01416 0.40581 4.58015
123 2XMY CDK 0.002912 0.46875 4.59364
124 4GJ3 0XP 0.006735 0.42363 4.59364
125 2OBD 2OB 0.01624 0.41121 4.59364
126 2X2M X2M 0.01129 0.40142 4.59364
127 2YMZ LAT 0.003125 0.43269 4.61538
128 1SN0 T44 0.001754 0.41892 4.61538
129 4ZSI GLP 0.003118 0.41879 4.67836
130 4ZSI 4R1 0.004819 0.41041 4.67836
131 1VBO MAN 0.008545 0.42682 4.69799
132 1VBO MAN MAN MAN 0.01623 0.41119 4.69799
133 1KGI T4A 0.003996 0.42541 4.72441
134 4WUJ FMN 0.000997 0.42438 4.7619
135 4LED XXR 0.007282 0.40728 4.85075
136 3QP8 HL0 0.005848 0.40876 4.8913
137 2GJ5 VD3 0.001347 0.46443 4.93827
138 3E8N ATP 0.002212 0.46051 4.947
139 1T27 PCW 0.005008 0.44214 4.947
140 4WOE ADP 0.004649 0.4359 4.947
141 4YMJ 4EJ 0.01291 0.41267 4.947
142 2OVW CBI 0.0129 0.41139 4.947
143 5IXH OTP 0.0004179 0.49487 4.96894
144 1I06 TZL 0.003069 0.4428 5
145 3HUJ AGH 0.006959 0.4405 5.05051
146 5U98 1KX 0.01546 0.42909 5.05051
147 1WUB OTP 0.01054 0.4263 5.05618
148 4AZP A9M 0.003663 0.42715 5.07246
149 5HCY 60D 0.002144 0.46016 5.13595
150 1QY1 PRZ 0.00131 0.41301 5.17241
151 4EES FMN 0.01008 0.40192 5.21739
152 1W6P NDG GAL 0.006049 0.42843 5.22388
153 1GZW GAL BGC 0.0198 0.40734 5.22388
154 3OYW TDG 0.001397 0.40325 5.22388
155 1DY4 SNP 0.006277 0.45037 5.30035
156 1MDC PLM 0.004494 0.42138 5.30303
157 3KV5 OGA 0.01227 0.41935 5.32787
158 1N5S ADL 0.001409 0.43408 5.35714
159 5ML3 DL3 0.00008729 0.52161 5.36913
160 2E56 MYR 0.002678 0.44254 5.55556
161 2AGC DAO 0.00631 0.42212 5.55556
162 1U0A BGC BGC BGC BGC 0.002604 0.42227 5.60748
163 3VQ2 LP4 LP5 MYR DAO 0.0007521 0.4824 5.65371
164 4QDF 30Q 0.0005215 0.45321 5.65371
165 4QDC ASD 0.001013 0.44044 5.65371
166 4AXD ANP 0.009381 0.42379 5.65371
167 5KBE IPH 0.01181 0.41334 5.65371
168 1DZK PRZ 0.00552 0.40779 5.73248
169 3ZW2 NAG GAL FUC 0.002731 0.40662 5.74713
170 3JRS A8S 0.009375 0.40509 5.76923
171 1GUI BGC BGC BGC BGC BGC BGC 0.006294 0.42711 5.80645
172 1C1L GAL BGC 0.0105 0.41811 5.83942
173 3EW2 BTN 0.003442 0.40351 5.92593
174 3MTX PGT 0.006064 0.42707 5.96026
175 2X4Z X4Z 0.0009988 0.46688 6.00707
176 1OLM VTQ 0.001698 0.44741 6.00707
177 2RKV COA 0.01832 0.40652 6.00707
178 4NS0 PIO 0.002066 0.44552 6.01504
179 5KWY C3S 0.0008522 0.44376 6.01504
180 4X5S AZM 0.02148 0.40113 6.03448
181 2OVD DAO 0.0112 0.41534 6.04396
182 4OMJ 2TX 0.0008655 0.46849 6.11511
183 2OFV 242 0.01235 0.41587 6.13718
184 2Z6D FMN 0.00054 0.45719 6.15385
185 3KFF XBT 0.00251 0.44719 6.17284
186 3KFF ZBT 0.00251 0.40232 6.17284
187 2Z6C FMN 0.0001663 0.48014 6.20155
188 3SAO NKN 0.002185 0.42119 6.25
189 1EWJ BLM 0.01623 0.4043 6.34921
190 1GQG DCD 0.001686 0.44084 6.36042
191 5KJW 53C 0.01172 0.41434 6.36042
192 2PYW ADP 0.009698 0.40267 6.36042
193 2GU8 796 0.04619 0.40212 6.36042
194 5H9Q TD2 0.004427 0.44023 6.45161
195 4N14 WR7 0.002362 0.45034 6.71378
196 1ZHX HC3 0.008006 0.41459 6.71378
197 4XH0 ADP 0.01563 0.40781 6.71378
198 4RFR RHN 0.001724 0.43457 6.89655
199 1V7R CIT 0.01465 0.43482 6.98925
200 5F6U 5VK 0.01118 0.40584 7.00637
201 4UWJ 7L5 0.009608 0.44294 7.06714
202 4UWJ MYA 0.009608 0.44294 7.06714
203 3SXF BK5 0.01642 0.40881 7.06714
204 3ORK AGS 0.01091 0.40687 7.06714
205 4NJS G08 0.01866 0.40387 7.07071
206 1Y9Q MED 0.005225 0.4328 7.29167
207 4RYV ZEA 0.003761 0.42823 7.42049
208 2CSN CKI 0.006599 0.41849 7.42049
209 1ND2 MYR 0.003648 0.41036 7.42049
210 1ODM ASV 0.01182 0.40526 7.42049
211 3LVW GSH 0.01185 0.41782 7.77385
212 3GGF GVD 0.006765 0.41176 7.77385
213 4CJN QNZ 0.01692 0.41175 7.77385
214 3T50 FMN 0.001662 0.41597 7.8125
215 3AMN CBK 0.004313 0.42388 7.92453
216 2CM4 RCL 0.00004443 0.46679 8
217 5TFZ 7BC 0.002218 0.44435 8
218 1ULE GLA GAL NAG 0.02179 0.40136 8
219 5OO5 UUA 0.003771 0.41513 8.06452
220 5IXG OTP 0.02443 0.41086 8.28402
221 1Y0G 8PP 0.001423 0.46887 8.37696
222 5UI2 EQ3 0.002119 0.45131 8.48057
223 2GC0 PAN 0.002646 0.41398 8.48057
224 4GGZ BTN 0.007209 0.41047 8.69565
225 5L2J 6UL 0.002459 0.4732 8.83392
226 5L2J 70E 0.002616 0.4732 8.83392
227 4BJZ P3A 0.01802 0.43301 8.83392
228 3FW4 CAQ 0.00223 0.43873 8.98876
229 1N9L FMN 0.0003291 0.44362 9.17431
230 4QCK ASD 0.0002836 0.45797 9.18728
231 3P7N FMN 0.0006396 0.43265 9.18728
232 5A7V MAN 0.01126 0.41657 9.18728
233 5JO1 6LM 0.01086 0.40045 9.18919
234 4BVA T3 0.006903 0.43234 9.54064
235 4BCS BTN 0.008041 0.40053 9.6
236 5DG2 GAL GLC 0.003754 0.42401 9.62963
237 5LUN OGA 0.003092 0.44263 9.89399
238 2X34 UQ8 0.01397 0.42377 9.94475
239 2X32 OTP 0.02446 0.41084 10.0559
240 4IAW LIZ 0.002425 0.43731 10.1064
241 4JH6 FCN 0.002943 0.43834 10.1449
242 4Q5H ANP 0.004611 0.40463 10.5263
243 3OVR 5SP 0.01051 0.40449 10.5263
244 3E7O 35F 0.008918 0.41787 10.5556
245 2HKA C3S 0.000143 0.45941 10.7692
246 1ERB ETR 0.004696 0.42684 10.929
247 1VJ7 GDP 0.01197 0.41561 10.9541
248 5DKK FMN 0.001299 0.42022 11.0345
249 3G08 FEE 0.0009181 0.48782 11.1111
250 3SCM LGN 0.004013 0.4565 11.1111
251 5BVB DOG 0.005253 0.40875 11.3636
252 5NCF 8T5 0.001781 0.40278 11.5044
253 5SVV FMN 0.000241 0.44101 11.6788
254 2A4W BLM 0.004104 0.43103 13.0435
255 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.0008248 0.42849 13.2743
256 5UKL SIX 0.01726 0.40042 13.4276
257 4XBT 3ZQ 0.00003267 0.49583 13.5484
258 4XBT FLC 0.00003971 0.49242 13.5484
259 4C2V YJA 0.004088 0.43251 13.6364
260 2D0V PQQ 0.008722 0.40476 13.8889
261 4JNJ BTN 0.004828 0.41436 13.913
262 2YG2 FLC 0.00268 0.43665 14.5349
263 2YG2 S1P 0.004348 0.42204 14.5349
264 3ZJX BOG 0.01724 0.40667 14.8789
265 1Y52 BTN 0.02171 0.41084 15.0794
266 5AIG VPR 0.000008231 0.55487 15.1943
267 3L9R L9Q 0.002018 0.45232 16.3265
268 3L9R L9R 0.002756 0.44586 16.3265
269 4R38 RBF 0.01021 0.40166 17.1429
270 1GT4 UNA 0.0008462 0.4439 20.7547
271 1LFO OLA 0.0005518 0.43611 21.0938
272 1OGZ EQU 0.000004979 0.52537 21.6
273 4Y24 TD2 0.003435 0.40042 26.6234
274 2Z77 NCA 0.0002074 0.50155 33.0935
275 2Z77 HE7 0.0002795 0.44214 33.0935
276 1OGX EQU 0.0000002538 0.58886 45.8015
Feedback