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Receptor
PDB id Resolution Class Description Source Keywords
5IKH 2.1 Å EC: 4.2.3.9 TOBACCO 5-EPI-ARISTOLOCHENE SYNTHASE M4 MUTANT WITH (-)- PREMNASPIRODIENE NICOTIANA TABACUM TERPENE SYNTHASE TEAS TEAS-M4 PREMNASPIRODIENE LYASE
Ref.: BIOSYNTHETIC POTENTIAL OF SESQUITERPENE SYNTHASES: PROFILES OF EGYPTIAN HENBANE PREMNASPIRODIENE SYNTH RELATED MUTANTS. J.ANTIBIOT. V. 69 524 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:602;
A:603;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
6BW A:601;
Valid;
Atoms found LESS than expected: % Diff = 0;
submit data
204.351 C15 H24 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5IKH 2.1 Å EC: 4.2.3.9 TOBACCO 5-EPI-ARISTOLOCHENE SYNTHASE M4 MUTANT WITH (-)- PREMNASPIRODIENE NICOTIANA TABACUM TERPENE SYNTHASE TEAS TEAS-M4 PREMNASPIRODIENE LYASE
Ref.: BIOSYNTHETIC POTENTIAL OF SESQUITERPENE SYNTHASES: PROFILES OF EGYPTIAN HENBANE PREMNASPIRODIENE SYNTH RELATED MUTANTS. J.ANTIBIOT. V. 69 524 2016
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3M02 - 2CF C15 H27 F O7 P2 CC(=CCC/C(....
2 3LZ9 - FPF C15 H27 F O7 P2 CC(=CCC/C(....
3 4RNQ - A4S C16 H25 N O7 P2 C/C(=CCOP(....
4 5IKH - 6BW C15 H24 C[C@@H]1CC....
5 5IK6 - CRE C15 H24 CC1=CCCC(=....
6 5EAU - FFF C15 H25 F3 O7 P2 CC(=CCC/C(....
7 1HXA - FHP C15 H27 O4 P CC(=CCC/C(....
8 5IK0 - FPP C15 H28 O7 P2 CC(=CCC/C(....
9 3M00 - 2CF C15 H27 F O7 P2 CC(=CCC/C(....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3M02 - 2CF C15 H27 F O7 P2 CC(=CCC/C(....
2 3LZ9 - FPF C15 H27 F O7 P2 CC(=CCC/C(....
3 4RNQ - A4S C16 H25 N O7 P2 C/C(=CCOP(....
4 5IKH - 6BW C15 H24 C[C@@H]1CC....
5 5IK6 - CRE C15 H24 CC1=CCCC(=....
6 5EAU - FFF C15 H25 F3 O7 P2 CC(=CCC/C(....
7 1HXA - FHP C15 H27 O4 P CC(=CCC/C(....
8 5IK0 - FPP C15 H28 O7 P2 CC(=CCC/C(....
9 3M00 - 2CF C15 H27 F O7 P2 CC(=CCC/C(....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1N22 - 7A8 C9 H17 N CC1=CC[C@@....
2 1N20 - 3AG C9 H18 N O7 P2 CC(=CCC[N@....
3 1N23 - 2BN C9 H17 N CC1([C@@H]....
4 1N24 - BP2 C10 H17 O7 P2 CC1([C@@H]....
5 3M02 - 2CF C15 H27 F O7 P2 CC(=CCC/C(....
6 3LZ9 - FPF C15 H27 F O7 P2 CC(=CCC/C(....
7 4RNQ - A4S C16 H25 N O7 P2 C/C(=CCOP(....
8 5IKH - 6BW C15 H24 C[C@@H]1CC....
9 5IK6 - CRE C15 H24 CC1=CCCC(=....
10 5EAU - FFF C15 H25 F3 O7 P2 CC(=CCC/C(....
11 1HXA - FHP C15 H27 O4 P CC(=CCC/C(....
12 5IK0 - FPP C15 H28 O7 P2 CC(=CCC/C(....
13 3M00 - 2CF C15 H27 F O7 P2 CC(=CCC/C(....
14 5UV1 Ki = 2.4 uM 0FV C10 H19 F O7 P2 CC(=CCC/C(....
15 5UV2 Ki = 39.5 uM LA6 C10 H19 F O7 P2 CC(=CCC/C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6BW; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 6BW 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5IKH; Ligand: 6BW; Similar sites found with APoc: 237
This union binding pocket(no: 1) in the query (biounit: 5ikh.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 1UO5 PIH None
3 1UO4 PIH None
4 1YP1 LYS ASN LEU None
5 5KD8 TNR 0.909091
6 1ZPD CIT 1.27273
7 2G7C GLA GAL NAG 1.56863
8 5AZC PGT 1.66667
9 4JX1 CAH 1.68675
10 4JX1 CAM 1.68675
11 2GSU AMP 1.78117
12 3UNG ADP 1.81818
13 3E3U NVC 1.81818
14 6CGN DA 1.81818
15 6A56 LAT 1.82927
16 5U83 ZN8 1.88679
17 2VWA PTY 1.9802
18 6GN6 MAL 2.01342
19 5G61 FNY 2.02429
20 6CIB ADP 2.12202
21 2AEL SAZ 2.13904
22 4LH7 NMN 2.16718
23 2DUA OXL 2.18182
24 2PSJ CEI 2.19436
25 5B0I BOG 2.33236
26 4M52 M52 2.36052
27 2HU5 GLY PHE 2.36364
28 4DXJ 0M9 2.48619
29 1DKU AP2 2.52366
30 4MRP GSH 2.54545
31 4OJP MAL 2.54545
32 5MBC FMN 2.54958
33 3B9Z CO2 2.57732
34 4RW3 SHV 2.64901
35 3W54 RNB 2.73556
36 4XNV BUR 2.85036
37 4Q86 AMP 2.90909
38 1N0U SO1 2.90909
39 5X3R 7Y3 2.92683
40 1DL2 NAG NAG BMA 2.93542
41 3V66 D3A 2.94118
42 1P1M MET 2.95567
43 3V1V GST 3.00231
44 5WGQ EST 3.06513
45 5DXG EST 3.06513
46 5DX3 EST 3.06513
47 5TDF ADE 3.08642
48 5UC9 MYR 3.09735
49 5HYR EST 3.10078
50 2QA8 GEN 3.10078
51 3RLF MAL 3.11284
52 5IJJ I6P 3.125
53 4MG9 27K 3.13725
54 4MG7 27H 3.13725
55 6FMC DUE 3.16456
56 4TV1 36M 3.18725
57 3U1T MLI 3.23625
58 3AQT RCO 3.26531
59 3ETG GTP 3.27273
60 5OSW DIU 3.27273
61 2JC9 ADN 3.27273
62 1J0I GLC GLC GLC 3.27273
63 1I0B PEL 3.31325
64 4JZX 476 3.31492
65 2Y9G LAT 3.33333
66 2Y9G LBT 3.33333
67 4UMJ BFQ 3.37838
68 2QES ADE 3.44828
69 5E9G GLV 3.45455
70 5Z74 SUC 3.50109
71 1XQP 8HG 3.51562
72 5W7B MYR 3.5461
73 2UW1 GVM 3.5503
74 2HZL PYR 3.56164
75 5VEO AMP 3.60577
76 1ZGA HMK 3.64146
77 2INV FRU FRU 3.65854
78 1Q1Y BB2 3.66492
79 1XW6 GSH 3.66972
80 5W3Y IHP 3.69318
81 2W9S TOP 3.72671
82 5KDX GAL TNR 3.81818
83 2IOR ADP 3.82979
84 4UCC ZKW 3.86266
85 5C1M OLC 4
86 2GWH PCI 4.02685
87 6C1R EFD 4.02844
88 6FWH 5LD 4.06091
89 6BR9 6OU 4.17827
90 5JWC 4W0 4.22265
91 3KJS DQ1 4.22265
92 4RHP PEF 4.25532
93 3E70 GDP 4.26829
94 6CS8 F9Y 4.29043
95 5WUU 7UU 4.31655
96 2HHP FLC 4.33962
97 4GBD MCF 4.36681
98 4OKZ 3E9 4.38356
99 2X5F PLP 4.4186
100 6CB2 OLC 4.43686
101 4FHT DHB 4.4586
102 5VGS 9A4 4.4586
103 4AIG FLX 4.47761
104 5GUE GGS 4.53172
105 4RJD TFP 4.54545
106 5EY0 GTP 4.54545
107 4C1K PEP 4.58015
108 4QO5 NAG 4.60653
109 3KP6 SAL 4.63576
110 4V1F BQ1 4.65116
111 5OLK DTP 4.65116
112 5Y02 HBX 4.6729
113 2CIX CEJ 4.68227
114 5FQK 6NT 4.83271
115 3X01 AMP 4.83461
116 2BCG GER 4.85437
117 6HL7 CP 4.88506
118 5UNJ RJW 4.89796
119 3TDC 0EU 4.90909
120 1GJW GLC 4.90909
121 5XJ7 87O 4.97512
122 1FX8 BOG 4.98221
123 4OB6 S2T 4.98534
124 4W4S B29 5
125 2Z7I 742 5
126 3D04 SAK 5.03145
127 3TL1 JRO 5.03145
128 5CX6 CDP 5.09091
129 1WK8 VMS 5.15464
130 2QJY UQ2 5.34759
131 3SQP 3J8 5.43933
132 5D1R 56S 5.43933
133 5KAU RHQ 5.45455
134 3KRO PPV 5.47445
135 3KRO IPE 5.47445
136 3KRO DST 5.47445
137 3WCA FPS 5.47945
138 3R9C ECL 5.74163
139 1AUA BOG 5.74324
140 1NF8 BOG 5.7971
141 2ZCQ B65 5.80205
142 3RMK BML 5.88235
143 5VRH OLB 5.9387
144 6BR8 PGV 5.95238
145 6BR8 6OU 5.95238
146 2OZ5 7XY 6.08108
147 1NU4 MLA 6.18557
148 3KB9 BTM 6.28272
149 4Q0A 4OA 6.29139
150 3R9V DXC 6.29371
151 4J26 EST 6.36364
152 4J24 EST 6.36364
153 2YJD YJD 6.36364
154 1U3R 338 6.36364
155 1KUK PCA LYS TRP 6.40394
156 2OKL BB2 6.48649
157 1BWO LPC 6.66667
158 5LX9 OLB 6.69014
159 3HW5 AMP 6.89655
160 5HCN DAO 6.89655
161 4WH9 3M8 7.10383
162 4OR7 25U 7.27273
163 5JF2 SF7 7.35294
164 1DTL BEP 7.45342
165 1YKD CMP 7.53769
166 4EJ1 FOL 7.54717
167 4V1T ADP 7.8125
168 5I8G 69E 7.95455
169 3A8H TAY 8.01887
170 1R6N 434 8.05687
171 3O01 DXC 8.11688
172 5UC4 83S 8.18182
173 6CAY ERG 8.28402
174 5I8F ML1 8.48485
175 5UGW GSH 8.57143
176 1XI9 PLP 8.62069
177 1X8D RNS 8.65385
178 3VVY ET 8.76289
179 4B1W LAB 8.7766
180 1HBK COA 8.98876
181 1HBK MYR 8.98876
182 1RQJ RIS 9.0301
183 4MYD 164 9.12698
184 4F4S EFO 9.21053
185 2O1V ADP 9.27273
186 5OCA 9QZ 9.52381
187 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 9.56522
188 1IYB 5GP 9.61539
189 4DOO DAO 9.7561
190 2PX6 DH9 9.81013
191 3KO0 TFP 9.90099
192 3TTZ 07N 10.101
193 4P8O 883 10.6952
194 5ZZA LAB 10.7438
195 1XMY ROL 10.804
196 1XM4 PIL 10.804
197 3NJQ NJQ 10.8808
198 1TV5 N8E 10.9091
199 3HSS MLA 10.9215
200 6B04 C6J 11.7302
201 3G58 988 11.811
202 3PGL RZX 12.2222
203 4HBM 0Y7 12.5
204 5TVI O8N 13.0435
205 3RV5 DXC 13.4831
206 4OGQ 7PH 13.5135
207 4OGQ 2WD 13.5135
208 4A05 CTT 13.7363
209 1HFE CYS 13.8211
210 3N7S 3N7 14.5833
211 4NB5 2JT 15.2047
212 5CHR 4NC 15.3285
213 5LWY OLB 15.9664
214 2OYH GLY HIS ARG PRO 16.6667
215 1RV1 IMZ 17.6471
216 4MC3 28U 18.4971
217 5FH7 5XL 18.5484
218 5M37 9SZ 18.6957
219 5EXA 5SO 18.6957
220 5M36 9SZ 18.7773
221 1UUY PPI 19.1617
222 2O1O RIS 20.1087
223 5MWE TCE 21.4286
224 4V2O CLQ 21.9512
225 2BYC FMN 23.3577
226 5NNT DPV 24.3243
227 2V5E SCR 24.7525
228 2Y69 CHD 25.5814
229 5KEW 6SB 26.5957
230 5C9J DAO 28.2828
231 1X0P FAD 28.6713
232 5Z84 CHD 31.1927
233 5ZCO CHD 31.1927
234 5ZCO PGV 31.1927
235 5W97 CHD 31.1927
236 1M2Z BOG 33.3333
237 3P5P A3C 46.7273
238 3SDV 911 50
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