Receptor
PDB id Resolution Class Description Source Keywords
3TL1 1.8 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF THE STREPTOMYCES COELICOLOR WHIE ORFVI AROMATASE/CYCLASE STREPTOMYCES COELICOLOR HELIX-GRIP FOLD POLYKETIDE C9-C14 AROMATASE/CYCLASE LINEARBETA-KETONE INTERMEDIATE BIOSYNTHETIC PROTEIN
Ref.: INSIGHT INTO THE MOLECULAR BASIS OF AROMATIC POLYKE CYCLIZATION: CRYSTAL STRUCTURE AND IN VITRO CHARACT OF WHIE-ORFVI. BIOCHEMISTRY V. 51 3079 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:161;
A:162;
B:161;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
JRO A:160;
B:160;
Valid;
Valid;
none;
none;
submit data
258.226 C14 H10 O5 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3TL1 1.8 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF THE STREPTOMYCES COELICOLOR WHIE ORFVI AROMATASE/CYCLASE STREPTOMYCES COELICOLOR HELIX-GRIP FOLD POLYKETIDE C9-C14 AROMATASE/CYCLASE LINEARBETA-KETONE INTERMEDIATE BIOSYNTHETIC PROTEIN
Ref.: INSIGHT INTO THE MOLECULAR BASIS OF AROMATIC POLYKE CYCLIZATION: CRYSTAL STRUCTURE AND IN VITRO CHARACT OF WHIE-ORFVI. BIOCHEMISTRY V. 51 3079 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 3TL1 - JRO C14 H10 O5 CC1=Cc2cc3....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 3TL1 - JRO C14 H10 O5 CC1=Cc2cc3....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 3TL1 - JRO C14 H10 O5 CC1=Cc2cc3....
2 3TVQ - DQH C15 H12 O7 c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: JRO; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 JRO 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3TL1; Ligand: JRO; Similar sites found: 225
This union binding pocket(no: 1) in the query (biounit: 3tl1.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1LBF 137 0.006707 0.44131 None
2 1ZDT PEF 0.007734 0.43806 None
3 2PX6 DH9 0.003912 0.4375 None
4 3PMD 11A 0.00336 0.43362 None
5 1I2B NAD 0.04727 0.41955 None
6 4QJR PIZ 0.01779 0.41761 None
7 5CSD ACD 0.03914 0.41263 None
8 5LJ0 6XX 0.02281 0.41052 None
9 5G3N X28 0.02155 0.40724 None
10 5CXI 5TW 0.01833 0.40368 None
11 1BWO LPC 0.02177 0.40362 None
12 4BJ8 BTN 0.01963 0.40218 None
13 3B9Z CO2 0.01745 0.41459 1.25786
14 1UOU CMU 0.004241 0.4335 1.88679
15 2CNT COA 0.01018 0.43035 1.88679
16 4BNU 9KQ 0.008884 0.4288 1.88679
17 1YP0 PEF 0.01108 0.42383 1.88679
18 1YMT DR9 0.01728 0.42097 1.88679
19 3BQD DAY 0.01353 0.41769 1.88679
20 1NHZ 486 0.01849 0.41229 1.88679
21 1M2Z DEX 0.02001 0.40724 1.88679
22 4LSJ LSJ 0.02389 0.40492 1.88679
23 3SE5 ANP 0.01822 0.40382 1.88679
24 4P6X HCY 0.02488 0.40236 1.88679
25 2E56 MYR 0.04062 0.40355 2.08333
26 1YRX FMN 0.01187 0.41112 2.47934
27 4MNS 2AX 0.001417 0.4996 2.51572
28 5UGW GSH 0.0002856 0.47132 2.51572
29 4M4Q 21A 0.003894 0.45064 2.51572
30 2Z7I 742 0.02338 0.44333 2.51572
31 3L0E G58 0.01078 0.43045 2.51572
32 2A3I C0R 0.01516 0.41514 2.51572
33 1EWF PC1 0.04164 0.41204 2.51572
34 5L7G 6QE 0.01935 0.41126 2.51572
35 2ZCQ B65 0.04808 0.4111 2.51572
36 5E7V M7E 0.03217 0.40783 2.51572
37 4LN7 1ZQ 0.0187 0.40517 2.51572
38 4JHG ZEA 0.01951 0.40231 2.51572
39 5B4B LP5 0.009059 0.43845 3.14465
40 4R6W PC 0.03064 0.42897 3.14465
41 4U0S ADP 0.005458 0.42802 3.14465
42 4IGH 1EA 0.04353 0.42651 3.14465
43 4IGH ORO 0.04353 0.42651 3.14465
44 4IGH FMN 0.04353 0.42651 3.14465
45 3Q8G PEE 0.03867 0.42322 3.14465
46 1ZB6 DIN 0.01967 0.41799 3.14465
47 3FYS PLM 0.02094 0.411 3.14465
48 4QWT ACD 0.02914 0.40628 3.14465
49 3NT6 COA 0.04509 0.4033 3.14465
50 1RQJ RIS 0.03554 0.40035 3.14465
51 3R1V AZB 0.005713 0.44196 3.14961
52 4PSB GA3 0.02586 0.41751 3.22581
53 3DST GRG 0.01985 0.4508 3.77358
54 4OMJ 2TX 0.009716 0.43929 3.77358
55 3WQM B29 0.006577 0.43877 3.77358
56 1ZGA HMK 0.005448 0.42574 3.77358
57 3HLX PQQ 0.01151 0.42297 3.77358
58 3S7O LBV 0.02075 0.42043 3.77358
59 1MGP PLM 0.01621 0.41973 3.77358
60 1VPV PLM 0.01807 0.41862 3.77358
61 3CEV ARG 0.006526 0.4168 3.77358
62 2I0G I0G 0.04803 0.41573 3.77358
63 3HCN CHD 0.04841 0.41407 3.77358
64 1OAA OAA 0.04464 0.41373 3.77358
65 2VAT COA 0.01607 0.41038 3.77358
66 1RX0 2MC 0.03056 0.40519 3.77358
67 2YG2 S1P 0.02677 0.40391 3.77358
68 3E7O 35F 0.04743 0.40102 3.77358
69 5IKR ID8 0.003934 0.40089 3.77358
70 1N83 CLR 0.03607 0.40001 3.77358
71 5BV6 35G 0.01997 0.40554 3.94737
72 5C1M 4VO 0.01625 0.40211 4
73 2WCJ M21 0.02488 0.40557 4.25532
74 2A1L PCW 0.006846 0.45807 4.40252
75 3KC1 2T6 0.004657 0.43781 4.40252
76 1OLM VTQ 0.008052 0.43713 4.40252
77 4OIC A8S 0.005831 0.42878 4.40252
78 1SR7 MOF 0.01577 0.42682 4.40252
79 2E3N 6CM 0.0183 0.42452 4.40252
80 5K2M ADP 0.01267 0.42238 4.40252
81 4OAR 2S0 0.01044 0.42177 4.40252
82 3QKD HI0 0.01415 0.42138 4.40252
83 2BJ4 OHT 0.01085 0.42091 4.40252
84 1SBR VIB 0.004983 0.41971 4.40252
85 3NC9 TR3 0.03968 0.41229 4.40252
86 1LNM DTX 0.01751 0.41022 4.40252
87 2E2R 2OH 0.03811 0.40939 4.40252
88 3E2M E2M 0.02607 0.40746 4.40252
89 1BUC CAA 0.03061 0.40378 4.40252
90 3P9T TCL 0.01482 0.40178 4.40252
91 4TV1 36M 0.01186 0.4014 4.40252
92 1O6U PLM 0.01953 0.40025 4.40252
93 1OGX EQU 0.006963 0.42273 4.58015
94 2EVL GAL SPH EIC 0.0144 0.44679 5.03145
95 2Q0D ATP 0.01029 0.4355 5.03145
96 1Y0G 8PP 0.02307 0.42804 5.03145
97 2RH1 CAU 0.007669 0.42483 5.03145
98 3GKJ HC3 0.00943 0.42403 5.03145
99 1PZO CBT 0.0336 0.41629 5.03145
100 3G58 988 0.01584 0.40884 5.03145
101 3RDE OYP 0.02797 0.40291 5.03145
102 3G4G D71 0.02413 0.40133 5.03145
103 3TDC 0EU 0.00209 0.49562 5.66038
104 4IEH 1E9 0.01043 0.42678 5.66038
105 1N4H REA 0.01238 0.42134 5.66038
106 3GWT 066 0.02356 0.41746 5.66038
107 1AOE GW3 0.03559 0.41583 5.66038
108 3P5P A3C 0.01912 0.40826 5.66038
109 3GN8 DEX 0.01981 0.40746 5.66038
110 3KMZ EQO 0.03075 0.40505 5.66038
111 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 0.04063 0.40354 5.66038
112 5EY0 GTP 0.01459 0.40212 5.66038
113 1POC GEL 0.002027 0.45407 5.97015
114 1WUB OTP 0.01078 0.44628 6.28931
115 3OJI PYV 0.00653 0.43221 6.28931
116 1RL4 BL5 0.006431 0.42758 6.28931
117 5JO1 6LM 0.008445 0.42649 6.28931
118 4OYA 1VE 0.04921 0.42225 6.28931
119 3T6E UQ9 0.02607 0.42044 6.28931
120 1OGA GLY ILE LEU GLY PHE VAL PHE THR LEU 0.03678 0.42005 6.28931
121 2Q1H AS4 0.0124 0.41614 6.28931
122 3RLF MAL 0.007328 0.41433 6.28931
123 4LZJ 22H 0.0207 0.41272 6.28931
124 5APK 76E 0.03021 0.40806 6.28931
125 1FCH TYR GLN SER LYS LEU 0.01951 0.40781 6.28931
126 5NTW 98N 0.03557 0.4078 6.28931
127 5APJ 76E 0.0409 0.40222 6.28931
128 2ZPA ACO 0.03126 0.40039 6.28931
129 5K52 OCD 0.02493 0.40396 6.41509
130 3V49 PK0 0.003247 0.45475 6.91824
131 2AX9 BHM 0.007264 0.45376 6.91824
132 5V13 JH3 0.003244 0.44579 6.91824
133 3JRS A8S 0.003977 0.43714 6.91824
134 2HFP NSI 0.008753 0.43074 6.91824
135 4J7U YTZ 0.02872 0.42362 6.91824
136 4J7U NAP 0.02872 0.42362 6.91824
137 5MW4 5JU 0.02991 0.4209 6.91824
138 3G9E RO7 0.02287 0.42041 6.91824
139 4Q9M FPP 0.03259 0.41098 6.91824
140 4XVX P6G FDA 0.03758 0.40869 6.91824
141 5K7K 6RJ 0.02892 0.40646 6.91824
142 2IYA ZIO 0.03992 0.40033 6.91824
143 2VWA PTY 0.003107 0.43981 6.93069
144 3RET PYR 0.003881 0.43542 6.93069
145 3RUG DB6 0.008307 0.45611 7.54717
146 1YKD CMP 0.001897 0.45552 7.54717
147 3V66 D3A 0.01606 0.43489 7.54717
148 3SCM LGN 0.02513 0.43456 7.54717
149 2R40 20E 0.008164 0.43388 7.54717
150 4ZOM 4Q3 0.006389 0.42678 7.54717
151 4YC9 4C1 0.008819 0.41534 7.54717
152 2QJY SMA 0.02301 0.41171 7.54717
153 5CX6 CDP 0.007627 0.40212 7.54717
154 2IYG FMN 0.008003 0.41743 8.06452
155 4RHP PEF 0.004991 0.43218 8.1761
156 3WCA FPS 0.01672 0.42302 8.1761
157 4P42 PEE 0.01362 0.42225 8.1761
158 4PIO SAH 0.04772 0.40403 8.1761
159 3DZT EAH 0.02599 0.40302 8.1761
160 5IF4 6AK 0.03762 0.40296 8.1761
161 3FAL REA 0.004472 0.43235 8.80503
162 3H0A 9RA 0.006107 0.43182 8.80503
163 1DKF OLA 0.005279 0.42875 8.80503
164 1FM9 9CR 0.008075 0.42749 8.80503
165 1FBY REA 0.01093 0.42572 8.80503
166 1LN1 DLP 0.02028 0.42212 8.80503
167 4POJ 2VP 0.01306 0.42169 8.80503
168 1WWZ ACO 0.01706 0.42126 8.80503
169 4M8E 29V 0.01423 0.41819 8.80503
170 1RDT L79 0.01406 0.41513 8.80503
171 3ZPG 5GP 0.01984 0.40525 8.80503
172 4DXJ IPE 0.01908 0.42239 9.43396
173 4DXJ 0M9 0.01718 0.42239 9.43396
174 2OBD PCW 0.01903 0.42126 9.43396
175 4DHY S41 0.01504 0.42 9.43396
176 5T67 JHZ 0.04977 0.41263 9.43396
177 5T67 SAH 0.0448 0.41114 9.43396
178 5MBC FMN 0.01836 0.40365 9.43396
179 4RLT FSE 0.009232 0.41435 9.52381
180 3GYT DL4 0.004399 0.44626 10.0629
181 5IR4 ZPE 0.02576 0.42538 10.0629
182 4ZBR NPS 0.04682 0.40132 10.0629
183 4ZBR DIF 0.04901 0.40132 10.0629
184 4KXL 6C6 0.03018 0.42488 10.5263
185 5JKG 6LF 0.01784 0.42943 10.6918
186 1P1M MET 0.0106 0.42483 10.6918
187 3GFZ FMN 0.006007 0.42363 10.6918
188 2ZXG S23 0.01927 0.41578 10.6918
189 2HW2 RFP 0.009617 0.42701 11.8881
190 3VRV YSD 0.02218 0.43317 11.9497
191 5JNN 6LM 0.01088 0.42583 11.9497
192 4GBD MCF 0.01167 0.42102 12.5786
193 2QZT PLM 0.03457 0.40493 12.6126
194 3CX5 SMA 0.02148 0.41329 12.963
195 3MBG FAD 0.0243 0.41046 13.6691
196 3NMV PYV 0.005219 0.4312 13.8365
197 4KM2 ATR 0.02333 0.42406 13.8365
198 4KM2 TOP 0.02614 0.4223 13.8365
199 4NKW PLO 0.01191 0.41702 13.8365
200 3KYQ DPV 0.01235 0.40054 13.8365
201 1T27 PCW 0.01054 0.44682 14.4654
202 5C9J STE 0.01453 0.4144 14.4654
203 4GU5 FAD 0.03631 0.40378 14.4654
204 1EZV SMA 0.009679 0.43293 14.5455
205 2IW1 U2F 0.03059 0.40649 15.0943
206 5XDT MB3 0.04143 0.40637 15.0943
207 2HKJ RDC 0.02191 0.41549 15.7233
208 4J7Q B7N 0.01202 0.43661 16.3522
209 3HUJ AGH 0.03246 0.42311 16.9811
210 3KXC PLM 0.002968 0.45678 17.0886
211 1YOK P6L 0.00829 0.44644 17.6101
212 1ZDU P3A 0.01482 0.42177 17.6101
213 5V4R MGT 0.01568 0.40856 17.6101
214 1YUC EPH 0.02529 0.40816 17.6101
215 3KDJ A8S 0.005996 0.43222 18.239
216 1XIU REA 0.01165 0.41562 18.239
217 1SIV PSI 0.03624 0.40847 19.1919
218 2J1P GRG 0.009391 0.42755 20.1258
219 2UW1 GVM 0.003041 0.40979 20.1258
220 2A06 SMA 0.04853 0.40363 20.9877
221 2DYS PSC 0.02998 0.40947 21.1765
222 2DYR PSC 0.04046 0.40126 21.1765
223 4KWD JF2 0.005623 0.44232 21.3836
224 4COL DTP 0.02039 0.40134 21.3836
225 2FDW D3G 0.03376 0.40153 24.5283
Pocket No.: 2; Query (leader) PDB : 3TL1; Ligand: JRO; Similar sites found: 30
This union binding pocket(no: 2) in the query (biounit: 3tl1.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1XRO LEU 0.01411 0.43285 1.25786
2 3Q2H QHF 0.02389 0.40155 2.51572
3 2O5L MNR 0.01051 0.4159 2.61438
4 3NTA COA 0.04951 0.40213 3.14465
5 4QHP 32Q 0.02903 0.40052 3.14465
6 3KFC 61X 0.01356 0.43153 3.77358
7 3IPQ 965 0.02656 0.4135 3.77358
8 3T58 FAD 0.03067 0.41014 3.77358
9 4NE2 SH2 0.03921 0.40972 4.40252
10 2UXI G50 0.01807 0.40777 4.40252
11 2E7F C2F 0.0148 0.40414 4.40252
12 3KRO IPE 0.03522 0.40192 4.40252
13 3KRO DST 0.03522 0.40192 4.40252
14 4MGB XDH 0.02227 0.4013 4.40252
15 4JZX 476 0.02 0.40176 5.03145
16 5X8Q 82R 0.02965 0.4016 6.28931
17 5UKL SIX 0.03877 0.401 6.91824
18 2R0N TGC 0.04986 0.41822 8.1761
19 2ZSH GA3 0.02824 0.40114 8.18182
20 4RJK TPP 0.02268 0.41469 8.80503
21 3ZX4 2M8 0.01302 0.40691 8.80503
22 2E9L OLA 0.02817 0.41957 9.43396
23 2E9L PLM 0.02704 0.41957 9.43396
24 2E9L BGC 0.02817 0.41957 9.43396
25 1TFZ 869 0.02642 0.40102 10.0629
26 3P9C SAH 0.04094 0.40559 13.2075
27 3ER9 3AT 0.02094 0.40076 13.2075
28 3AWJ COA 0.02138 0.40403 14.4654
29 2YCJ C2F 0.01791 0.40215 18.8679
30 1PZL MYR 0.0114 0.41611 21.3836
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