Receptor
PDB id Resolution Class Description Source Keywords
3V1V 1.8 Å EC: 4.2.3.118 CRYSTAL STRUCTURE OF 2-METHYLISOBORNEOL SYNTHASE FROM STREPT COELICOLOR A3(2) IN COMPLEX WITH MG2+ AND GERANYL-S-THIOLOD STREPTOMYCES COELICOLOR CLASS I TERPENOID CYCLASE FOLD DDXXXXD MOTIF NDXXSXXXE MOTMETHYLISOBORNEOL BIOSYNTHESIS BIOSYNTHESIS OF 2-METHYLISOBLYASE
Ref.: STRUCTURE OF 2-METHYLISOBORNEOL SYNTHASE FROM STREP COELICOLOR AND IMPLICATIONS FOR THE CYCLIZATION OF NONCANONICAL C-METHYLATED MONOTERPENOID SUBSTRATE. BIOCHEMISTRY V. 51 3011 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:521;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
GST A:511;
Valid;
none;
submit data
330.275 C10 H20 O6 P2 S CC(=C...
MG A:501;
A:502;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3V1V 1.8 Å EC: 4.2.3.118 CRYSTAL STRUCTURE OF 2-METHYLISOBORNEOL SYNTHASE FROM STREPT COELICOLOR A3(2) IN COMPLEX WITH MG2+ AND GERANYL-S-THIOLOD STREPTOMYCES COELICOLOR CLASS I TERPENOID CYCLASE FOLD DDXXXXD MOTIF NDXXSXXXE MOTMETHYLISOBORNEOL BIOSYNTHESIS BIOSYNTHESIS OF 2-METHYLISOBLYASE
Ref.: STRUCTURE OF 2-METHYLISOBORNEOL SYNTHASE FROM STREP COELICOLOR AND IMPLICATIONS FOR THE CYCLIZATION OF NONCANONICAL C-METHYLATED MONOTERPENOID SUBSTRATE. BIOCHEMISTRY V. 51 3011 2012
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3V1X - 0FV C10 H19 F O7 P2 CC(=CCC/C(....
2 4LA6 - LA6 C10 H19 F O7 P2 CC(=CCC/C(....
3 3V1V - GST C10 H20 O6 P2 S CC(=CCCC(=....
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 3V1X - 0FV C10 H19 F O7 P2 CC(=CCC/C(....
2 4LA6 - LA6 C10 H19 F O7 P2 CC(=CCC/C(....
3 3V1V - GST C10 H20 O6 P2 S CC(=CCCC(=....
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 3V1X - 0FV C10 H19 F O7 P2 CC(=CCC/C(....
2 4LA6 - LA6 C10 H19 F O7 P2 CC(=CCC/C(....
3 3V1V - GST C10 H20 O6 P2 S CC(=CCCC(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GST; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 GST 1 1
2 GGS 0.911111 0.975
3 FPS 0.911111 0.975
4 AG8 0.631579 0.795918
5 6C7 0.613636 0.871795
6 GPP 0.518519 0.878049
7 OTP 0.482759 0.837209
8 VTP 0.482759 0.837209
9 FPP 0.482759 0.857143
10 GRG 0.482759 0.857143
11 ZTP 0.482759 0.837209
12 FJP 0.471698 0.785714
13 DSL 0.471698 0.767442
14 0K3 0.471698 0.767442
15 FFF 0.4375 0.8
16 749 0.433962 0.85
17 2CF 0.415385 0.8
18 FPF 0.415385 0.8
19 FGG 0.409091 0.8
20 FHP 0.403509 0.681818
21 3E9 0.402985 0.818182
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3V1V; Ligand: GST; Similar sites found: 305
This union binding pocket(no: 1) in the query (biounit: 3v1v.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO4 PIH 0.001215 0.48472 None
2 1UO5 PIH 0.01679 0.42771 None
3 1Y2W NAG 0.009052 0.41162 0.704225
4 4DQ2 BTX 0.0001193 0.46131 1.21951
5 1KOL NAD 0.006771 0.40568 1.25628
6 4NM5 ADP 0.002536 0.40333 1.32626
7 2VDY HCY 0.02174 0.40417 1.34048
8 1YHM AHD 0.007931 0.42649 1.38122
9 1O9U ADZ 0.002661 0.45776 1.42857
10 1DLJ UGA 0.002326 0.43612 1.49254
11 1DLJ NAI 0.005413 0.42162 1.49254
12 4NE2 SH2 0.007762 0.40234 1.49701
13 4NE2 ADP 0.006745 0.40234 1.49701
14 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.01095 0.40911 1.60256
15 1UMP SQA 0.0006178 0.43038 1.61663
16 2C31 TZD 0.01423 0.41733 1.61663
17 2C31 ADP 0.01379 0.41733 1.61663
18 3O2K DST 0.00691 0.4059 1.61663
19 3O2K QRP 0.004811 0.40251 1.61663
20 3DGB MUC 0.003819 0.40179 1.61663
21 4DXJ IPE 0.01912 0.40017 1.61663
22 1C0I BE2 0.01437 0.40163 1.65289
23 1C0I FAD 0.01437 0.40163 1.65289
24 2CSN CKI 0.002019 0.41192 1.6835
25 3P3N AKG 0.006411 0.41824 1.7192
26 2YC5 6BC 0.000251 0.45835 1.75439
27 1R6D DAU 0.005517 0.42289 1.78042
28 1R6D NAD 0.01152 0.4109 1.78042
29 1MDZ PLP 0.005461 0.40455 1.78117
30 3LZW FAD 0.01052 0.40049 1.80723
31 2B7N NTM 0.01236 0.40036 1.8315
32 4TSK NDP 0.004955 0.42778 1.84758
33 2ZJ5 ADP 0.004556 0.41885 1.84758
34 4C0C WVH 0.01073 0.40575 1.84758
35 2RCN GDP 0.003762 0.40663 1.95531
36 2YVF NAD 0.005887 0.42757 1.96078
37 2YVF FAD 0.005672 0.42754 1.96078
38 2F2U M77 0.001138 0.42663 1.99005
39 3TKA CTN 0.03443 0.4106 2.01729
40 1B9I PXG 0.003214 0.40142 2.06186
41 4KCT PYR 0.0004372 0.44869 2.07852
42 4MRP GSH 0.01113 0.43701 2.07852
43 4KCT FDP 0.003892 0.40148 2.07852
44 2V57 PRL 0.03209 0.42047 2.10526
45 1T26 GBD 0.003897 0.4498 2.17391
46 1T26 NAI 0.003897 0.4498 2.17391
47 2O1O RIS 0.02209 0.40252 2.17391
48 2VKL MLT 0.02147 0.41978 2.22222
49 1A05 IPM 0.02578 0.4001 2.23464
50 3OIG NAD 0.006386 0.42477 2.25564
51 3U1T MLI 0.02002 0.4017 2.26537
52 2HGZ PBF 0.003579 0.4014 2.28758
53 1M5B BN1 0.001013 0.45545 2.30947
54 3WO0 ALA 0.005097 0.41034 2.30947
55 3WO0 ADP 0.005097 0.41034 2.30947
56 3TFC PEP 0.006515 0.40695 2.33766
57 3IOI 1GW 0.002998 0.41422 2.34899
58 3ICC NAP 0.0004068 0.44637 2.35294
59 2YLD CMO 0.00133 0.44837 2.3622
60 1V6A TRE 0.004481 0.41915 2.40964
61 3CKJ CIT 0.00419 0.40202 2.43161
62 2E2R 2OH 0.001868 0.42439 2.45902
63 1LNX URI 0.00536 0.41044 2.46914
64 2PT9 2MH 0.0001504 0.4653 2.49221
65 2PT9 S4M 0.00256 0.40821 2.49221
66 3MD0 GDP 0.002601 0.41791 2.53521
67 2PTZ PAH 0.001173 0.40271 2.5463
68 2VAR AMP 0.0007814 0.43292 2.55591
69 2VAR KDG 0.002993 0.40575 2.55591
70 2YGN PCF 0.005324 0.40107 2.5641
71 3GE7 AFQ 0.002847 0.41632 2.59067
72 3CKZ ZMR 0.005323 0.4148 2.5974
73 1PEA ACM 0.02 0.40761 2.5974
74 1Y9Q MED 0.01126 0.40741 2.60417
75 3RO7 TDR 0.036 0.40883 2.64151
76 4IAE 1DX 0.003201 0.43022 2.6455
77 4WX0 HXD 0.001299 0.4011 2.6616
78 4GLJ RHB 0.002283 0.4186 2.6936
79 1Z45 NAD 0.002325 0.41563 2.71817
80 3F81 STT 0.01629 0.41858 2.73224
81 2QJN KDG 0.0009387 0.4002 2.73632
82 4INB 1F6 0.001845 0.40442 2.73973
83 1UOU CMU 0.002706 0.40288 2.74262
84 4E28 9MZ 0.008463 0.41291 2.76923
85 4E28 0MZ 0.007567 0.40946 2.76923
86 2ZJF BSU 0.0001066 0.46621 2.77136
87 4GYW UDP 0.003215 0.41309 2.77136
88 1G0N PHH 0.002271 0.42904 2.82686
89 1G0N NDP 0.002425 0.42477 2.82686
90 2C3Q GTX 0.002777 0.40187 2.83401
91 3LTW HLZ 0.003418 0.4303 2.85714
92 1EYE PMM 0.002907 0.40622 2.85714
93 4UAL 3FV 0.001081 0.40822 2.86396
94 1BDB NAD 0.003797 0.44051 2.88809
95 2C5S AMP 0.0008887 0.43645 2.90557
96 3W8S GSH 0.01053 0.40334 2.91262
97 3MPI GRA 0.002806 0.43537 3.00231
98 3MPI FAD 0.003263 0.41651 3.00231
99 4AF0 IMP 0.01019 0.40916 3.00231
100 2DDH FAD 0.006928 0.40191 3.02572
101 3E6J DR2 0.005412 0.4466 3.05677
102 1EP2 ORO 0.003931 0.4123 3.06513
103 1U7Z PMT 0.003394 0.41347 3.09735
104 1D6H COA 0.004301 0.42029 3.10078
105 2JBH 5GP 0.003084 0.41496 3.11111
106 1FP2 HMO 0.0005724 0.4121 3.125
107 1GSA ADP 0.00541 0.41997 3.16456
108 1TDF FAD 0.01203 0.40549 3.16456
109 4W6Z 8ID 0.001687 0.42847 3.17003
110 2Q8H TF4 0.01957 0.4146 3.1941
111 1ZJ6 G3D 0.0007519 0.42814 3.20856
112 2YPO PHE 0.00109 0.42771 3.23326
113 1FS5 TLA 0.00097 0.42578 3.23326
114 2R14 FMN 0.002103 0.41284 3.23326
115 1LVL FAD 0.007791 0.41027 3.23326
116 1ZK7 FAD 0.009163 0.40929 3.23326
117 1VJT NAD 0.00224 0.4015 3.23326
118 1HDR NAD 0.01726 0.40089 3.23326
119 2NLI LAC 0.009775 0.41146 3.26087
120 2NLI FMN 0.009775 0.41146 3.26087
121 3ZF8 GDP 0.004395 0.40403 3.27869
122 2Q37 3AL 0.0002983 0.46919 3.31492
123 2VDJ HSE 0.02454 0.40334 3.32226
124 3GWT 066 0.003573 0.4101 3.39943
125 3MAG 3MA 0.005079 0.45245 3.4642
126 1Q0H NDP 0.0008203 0.45212 3.4642
127 1Q0H FOM 0.0007316 0.45212 3.4642
128 4COQ SAN 0.001195 0.45043 3.4642
129 1XX4 BAM 0.002175 0.42947 3.4642
130 1V35 NAI 0.005226 0.4151 3.4642
131 3FSY SCA 0.009091 0.40136 3.4642
132 2HMT NAI 0.006027 0.41812 3.47222
133 1OAA OAA 0.00175 0.43543 3.4749
134 1Q11 TYE 0.001224 0.43681 3.49462
135 3K37 BCZ 0.03808 0.40197 3.52645
136 2H6T IVA VAL VAL STA ALA STA 0.000725 0.41415 3.52941
137 3I0O SMI 0.001697 0.43709 3.53982
138 3I0O ADP 0.0009503 0.42965 3.53982
139 2BLE 5GP 0.009251 0.41826 3.54223
140 1WRA PC 0.01187 0.41216 3.57143
141 4PLG NAI 0.008528 0.40294 3.59281
142 4PLG OXM 0.008528 0.40294 3.59281
143 3QV9 QV7 0.007896 0.40867 3.60721
144 2ZO9 MLI 0.004567 0.4011 3.64964
145 1FIQ FAD 0.003473 0.41431 3.65297
146 1FIQ SAL 0.003469 0.41187 3.65297
147 2V6O FAD 0.008374 0.42746 3.69515
148 2Z9V PXM 0.009186 0.4008 3.69515
149 1NN5 ANP 0.001881 0.41901 3.72093
150 1NN5 2DT 0.001881 0.41901 3.72093
151 2GSD NAD 0.0007829 0.4398 3.73134
152 1BTN I3P 0.0005449 0.51612 3.77358
153 3CQ5 PMP 0.00559 0.40468 3.79404
154 2R40 EPH 0.0002391 0.45266 3.80228
155 3BHO B4P 0.000402 0.50966 3.84615
156 1ZGA HMK 0.0005781 0.40236 3.92157
157 1XE7 GUN 0.002568 0.45853 3.9261
158 1HSJ GLC 0.0125 0.44085 3.9261
159 2AE2 PTO 0.001791 0.43196 3.9261
160 2AE2 NAP 0.001791 0.43196 3.9261
161 3FED BIX 0.001462 0.40374 3.9261
162 1KTC NGA 0.007964 0.40336 3.9261
163 4M5P MLA 0.001513 0.47977 3.9312
164 4M5P 23W 0.006139 0.43215 3.9312
165 1CKM GTP 0.002376 0.41947 3.93939
166 3GEG NAD 0.003258 0.40745 4.04858
167 4QN7 G39 0.004564 0.41103 4.10256
168 1NZY BCA 0.002261 0.41322 4.15704
169 2HK9 SKM 0.01611 0.40543 4.15704
170 2DTX BMA 0.003174 0.4214 4.16667
171 4JP3 CIT 0.00358 0.40284 4.1841
172 1H8G CHT 0.0213 0.42814 4.21053
173 1JCM 137 0.001179 0.425 4.2471
174 1L2T ATP 0.002791 0.4036 4.25532
175 1Y1A GSH 0.006831 0.4609 4.37158
176 1TUV VK3 0.01775 0.41671 4.38596
177 2AMV BIN 0.000626 0.45861 4.38799
178 4G1V FAD 0.0007417 0.42919 4.38799
179 4O8A FAD 0.002909 0.4134 4.38799
180 3QO8 SSA 0.001209 0.40289 4.38799
181 1TIW TFB 0.009505 0.40217 4.38799
182 1TIW FAD 0.009505 0.40217 4.38799
183 1BGQ RDC 0.0006954 0.43021 4.44444
184 2EB5 OXL 0.0008085 0.4579 4.49438
185 1RP0 AHZ 0.03009 0.40214 4.57746
186 1QO0 BMD 0.01139 0.40721 4.59184
187 2XDQ MGX 0.001062 0.47757 4.61894
188 1H16 PYR 0.0025 0.45075 4.61894
189 1DSS NAD 0.002773 0.40696 4.61894
190 4KCF AKM 0.002519 0.40518 4.61894
191 3R35 4CO 0.004853 0.40519 4.63576
192 1T0S BML 0.01701 0.41098 4.65116
193 1ULE GLA GAL NAG 0.01268 0.4171 4.66667
194 1E7S NAP 0.0008582 0.43436 4.6729
195 2DWU DGL 0.002239 0.4205 4.71014
196 3ZPG 5GP 0.009134 0.43112 4.71204
197 4HA6 FAD 0.007934 0.40996 4.72441
198 3TCT 3MI 0.01919 0.4013 4.72441
199 4IN9 SER TRP PHE PRO 0.0261 0.40163 4.81928
200 1XOC VAL ASP SER LYS ASN THR SER SER TRP 0.0005957 0.45028 4.84988
201 2XVE FAD 0.001828 0.44816 4.84988
202 4OYA 1VE 0.008163 0.4379 4.84988
203 3F3E LEU 0.004128 0.4149 4.84988
204 4RJK PYR 0.004846 0.43705 4.90368
205 2X61 NGA GAL SIA 0.01188 0.4125 5.03876
206 1YOE RIB 0.002783 0.41138 5.08083
207 3RFV NAI 0.0007527 0.43057 5.24345
208 3EE4 MYR 0.001634 0.4082 5.26316
209 2J7T 274 0.005023 0.402 5.29801
210 1GJW GLC 0.0001162 0.50416 5.31178
211 1GJW MAL 0.001428 0.42284 5.31178
212 1Q3Q ANP 0.01024 0.4151 5.31178
213 2CKM AA7 0.007454 0.40916 5.31178
214 3WJO IPE 0.005951 0.43387 5.34125
215 1OGD RIP 0.000984 0.4407 5.34351
216 1A59 CIT 0.00802 0.41999 5.54273
217 1ZOY UQ1 0.02724 0.40205 5.54273
218 3Q9T FAY 0.009972 0.40138 5.54273
219 2QLX RM4 0.009541 0.41653 5.55556
220 1F1V DHY 0.001874 0.42357 5.57276
221 3QDY CBS 0.001692 0.45095 5.59441
222 3QDT A2G GAL 0.003175 0.44581 5.59441
223 3QDY A2G GAL 0.003537 0.44357 5.59441
224 3ZS7 ATP 0.001575 0.41062 5.66667
225 3H86 AP5 0.01343 0.40787 5.72917
226 1X1T NAD 0.008496 0.42605 5.76923
227 1C7S CBS 0.00119 0.4207 5.77367
228 4URN NOV 0.0199 0.40698 5.77778
229 4K10 NI9 0.01244 0.40962 5.80111
230 4JZB P2H 0.009869 0.40613 5.80111
231 2Q2V NAD 0.002703 0.41715 5.88235
232 1D3V ABH 0.002683 0.40748 5.88235
233 1A27 EST 0.00203 0.40303 5.88235
234 1Y75 NAG 0.006529 0.402 5.9322
235 3UH0 TSB 0.001401 0.41422 6.00462
236 2EWM NAD 0.003167 0.41204 6.0241
237 3VCA PRO 0.009793 0.40212 6.06796
238 2OFE NAG 0.001742 0.4432 6.33803
239 4FR3 LYS ARG ARG LYS SEP VAL 0.01581 0.41431 6.41026
240 4FR3 0V4 0.01593 0.41418 6.41026
241 1YBH FAD 0.001308 0.4361 6.46651
242 1RYI FAD 0.01117 0.40238 6.46651
243 1SS4 GSH 0.002941 0.47557 6.53595
244 1SS4 CIT 0.003141 0.43744 6.53595
245 1C1L GAL BGC 0.005944 0.42596 6.56934
246 4B4D FAD 0.002649 0.40085 6.87023
247 1Y42 TYR 0.001945 0.42854 6.88775
248 2Q1S NAI 0.002568 0.42897 6.89655
249 3IU9 T07 0.005403 0.42699 6.94444
250 1PR9 NAP 0.003551 0.41274 6.96721
251 3D3W NAP 0.003444 0.4107 6.96721
252 1EDO NAP 0.01917 0.41027 6.96721
253 3H22 B53 0.0009035 0.40181 7.07071
254 1XHL NDP 0.006594 0.40151 7.07071
255 4R33 SAH 0.002122 0.42107 7.14286
256 4R33 TRP 0.002122 0.42107 7.14286
257 4OJ8 2TQ 0.000375 0.43258 7.16724
258 2QIA U20 0.01549 0.40539 7.25191
259 3KJQ B94 0.000814 0.42686 7.36842
260 2IZ1 ATR 0.003109 0.43211 7.3903
261 1RZM PEP 0.002241 0.42601 7.69231
262 1RZM E4P 0.0138 0.40916 7.69231
263 3PVT 3HC 0.001787 0.42869 7.72201
264 1EXB NDP 0.03053 0.40296 7.76699
265 4JCA CIT 0.03068 0.41163 7.78443
266 1I0Z OXM 0.008325 0.43313 7.80781
267 1SC3 MLI 0.004763 0.43741 7.86517
268 4F4S EFO 0.0008476 0.44336 7.89474
269 2ZI8 SDT 0.003626 0.40718 8
270 2PR5 FMN 0.000863 0.40551 8.33333
271 3OND NAD 0.003217 0.42884 8.54503
272 3OND ADN 0.003217 0.42884 8.54503
273 2ALG DAO 0.00004584 0.46248 8.69565
274 2ALG HP6 0.00004584 0.46248 8.69565
275 2HFK E4H 0.00123 0.43673 8.77743
276 2IYG FMN 0.0007267 0.42869 8.87097
277 2V5E SCR 0.003866 0.45861 8.91089
278 9LDB NAD 0.004752 0.40553 9.03614
279 1UXG NAD 0.00733 0.40648 9.06149
280 1UXG FUM 0.00733 0.40648 9.06149
281 1YRX FMN 0.002791 0.4024 9.09091
282 1I2B USQ 0.01786 0.40397 9.15842
283 1I2B NAD 0.01786 0.40397 9.15842
284 1I2B UPG 0.01786 0.40397 9.15842
285 1KDK DHT 0.0005013 0.42814 9.60452
286 1Y7P RIP 0.006689 0.43038 9.86547
287 3U4C NDP 0.005503 0.40055 9.96441
288 1YOA FMN 0.002462 0.47941 10.0629
289 2GJ3 FAD 0.002317 0.41638 10.8333
290 1VQ2 DDN 0.00005538 0.45231 11.399
291 1LDM NAD 0.02795 0.40118 11.8541
292 2WGC SIA GAL BGC 0.001824 0.48651 12.2807
293 1WGC SIA GAL BGC 0.01088 0.43522 12.2807
294 1NU4 MLA 0.01556 0.43564 12.3711
295 3P5P A3C 0.003682 0.40169 12.7021
296 2P8B NSK 0.02316 0.42076 13.0081
297 3CH5 GDP 0.0008142 0.42685 13.4259
298 1D09 PAL 0.04133 0.40972 13.7255
299 4F8L GAL 0.0008873 0.50356 13.7931
300 2AEL SAZ 0.0006522 0.43932 14.3187
301 2VBQ BSJ 0.003714 0.41322 14.5455
302 4NAT 2W5 0.008097 0.4038 17.5
303 2JBZ COA 0.009332 0.4094 20.2797
304 3KB9 BTM 0.002342 0.42651 25.3927
305 4OKZ 3E9 0.000001313 0.5246 32.6027
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