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Receptor
PDB id Resolution Class Description Source Keywords
3V1S 2.33 Å EC: 4.3.3.2 SCAFFOLD TAILORING BY A NEWLY DETECTED PICTET-SPENGLERASE AC STRICTOSIDINE SYNTHASE (STR1): FROM THE COMMON TRYP-TOLINE T O THE RARE PIPERAZINO-INDOLE FRAMEWORK RAUVOLFIA SERPENTINA STRICTOSIDINE SYNTHASE ALKALOID BIOSYNTHESIS STRICTOSIDINEFAMILY LYASE
Ref.: SCAFFOLD TAILORING BY A NEWLY DETECTED PICTET-SPENG ACTIVITY OF STRICTOSIDINE SYNTHASE: FROM THE COMMON TRYPTOLINE SKELETON TO THE RARE PIPERAZINO-INDOLE F J.AM.CHEM.SOC. V. 134 1498 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0LH A:401;
B:401;
Valid;
Valid;
none;
none;
submit data
160.216 C10 H12 N2 c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3V1S 2.33 Å EC: 4.3.3.2 SCAFFOLD TAILORING BY A NEWLY DETECTED PICTET-SPENGLERASE AC STRICTOSIDINE SYNTHASE (STR1): FROM THE COMMON TRYP-TOLINE T O THE RARE PIPERAZINO-INDOLE FRAMEWORK RAUVOLFIA SERPENTINA STRICTOSIDINE SYNTHASE ALKALOID BIOSYNTHESIS STRICTOSIDINEFAMILY LYASE
Ref.: SCAFFOLD TAILORING BY A NEWLY DETECTED PICTET-SPENG ACTIVITY OF STRICTOSIDINE SYNTHASE: FROM THE COMMON TRYPTOLINE SKELETON TO THE RARE PIPERAZINO-INDOLE F J.AM.CHEM.SOC. V. 134 1498 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3V1S - 0LH C10 H12 N2 c1ccc2c(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3V1S - 0LH C10 H12 N2 c1ccc2c(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3V1S - 0LH C10 H12 N2 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0LH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 0LH 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3V1S; Ligand: 0LH; Similar sites found with APoc: 150
This union binding pocket(no: 1) in the query (biounit: 3v1s.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 3GZ9 D32 1.11524
2 5DXE EST 1.53257
3 5WGQ EST 1.53257
4 5WGD EST 1.53257
5 5HYR EST 1.55039
6 2QZO KN1 1.55039
7 4TUZ 36J 1.56863
8 4MG8 27J 1.56863
9 4MGD 27N 1.56863
10 4MG7 27H 1.56863
11 2BJ4 OHT 1.5873
12 3UUD EST 1.59363
13 3UUA 0CZ 1.59363
14 2QE4 JJ3 1.6129
15 3L2B B4P 1.63265
16 3RDE OYP 1.7452
17 1XDY MTE 2.01342
18 3T03 3T0 2.11268
19 3B1M KRC 2.12014
20 2P4Y C03 2.16606
21 2BJU IH4 2.17391
22 2C9E PID 2.17391
23 5EK3 5PK 2.17391
24 3T58 FAD 2.17391
25 3FUR Z12 2.20588
26 2WFG ZZB 2.29885
27 2AOT 2PM 2.39726
28 2C6Q NDP 2.48447
29 2V7Y ADP 2.48447
30 1UUO BRF 2.48447
31 2YYJ FAD 2.48447
32 2YYJ 4HP 2.48447
33 1ME8 RVP 2.48447
34 4XRZ SI6 2.48447
35 4C5N PXL 2.53623
36 4C5N ACP 2.53623
37 5EXA 5SO 2.6087
38 1Q1Y BB2 2.6178
39 1XAP TTB 2.62172
40 2LBD REA 2.62172
41 1G42 CP2 2.7027
42 3G5K BB2 2.73224
43 2WSB NAD 2.75591
44 3CB2 GDP 2.79503
45 1S1D GP2 2.79503
46 3MJY IJZ 2.79503
47 3MJY FMN 2.79503
48 2V51 ATP 2.79503
49 4B1W ATP 2.79503
50 5AZC PGT 3
51 4RKK GLC GLC GLC GLC GLC GLC 3.10559
52 4DR9 BB2 3.125
53 3FRH SAH 3.16206
54 4U0W 16G 3.25203
55 5AHS COA 3.41615
56 2CDC XYS 3.41615
57 6G3R ADP 3.41615
58 1EYN 2AN 3.41615
59 3G4Q MCH 3.42466
60 6AYH C3G 3.48259
61 6C7D EOJ 3.72671
62 4Q9M 2ZW 3.72671
63 2X24 X24 3.72671
64 5FPE 3TR 3.72671
65 1R5L VIV 3.81679
66 2I0G I0G 3.89105
67 2O5L MNR 3.92157
68 1SUW NAP 4.01606
69 5FBN 5WF 4.05904
70 2QJY SMA 4.08922
71 5NCJ HL5 4.10448
72 5NCJ SIN 4.10448
73 6F6E PLM 4.11392
74 1SSQ CYS 4.11985
75 3KXC PLM 4.12371
76 2YJD YJD 4.16667
77 4ELG 52J 4.21687
78 5TBM 79A 4.2735
79 3OKI OKI 4.29185
80 2PBD ATP 4.31655
81 2PAV ATP 4.31655
82 3FWN 6PG 4.34783
83 2QXL ATP 4.34783
84 1E4I NFG 4.34783
85 3A8H TAY 4.34783
86 1P1M MET 4.34783
87 2NPA MMB 4.44444
88 3FEI CTM 4.49438
89 5EIB GTP 4.65839
90 3NRR NAP 4.65839
91 6DO3 PRO PRO PRO MET ALA GLY GLY 4.65839
92 3W54 RNB 4.65839
93 3M6P BB2 4.66321
94 4INB 1F6 4.79452
95 3W68 VIV 4.88722
96 5A1T OXM 4.96894
97 1OLT SAM 4.96894
98 3WQQ IB3 4.96894
99 3WQQ NDP 4.96894
100 6F70 GSH 5.15873
101 4LHW GNP 5.17241
102 5EPO TUD 5.34351
103 1E1O LYS 5.59006
104 4MFZ MFK 5.59006
105 2H7C COA 5.59006
106 3RYC GDP 5.59441
107 1AJQ SPA 5.74163
108 5ZZB ATP 5.88235
109 4B9Q ATP 5.90062
110 1OPK MYR 5.90062
111 1PZO CBT 6.08365
112 6GG9 FMN 6.17284
113 4XU6 TDA 6.19048
114 4WZ8 3W7 6.21118
115 5MWY YNU 6.22951
116 2BTO GTP 6.48148
117 2F99 AKV 6.53595
118 2P3V SRT 6.64062
119 3QUZ QUV 6.66667
120 5ITZ GDP 6.97674
121 5HCV 60R 7.393
122 2JAJ D20 7.61246
123 3O9L LPN 7.83133
124 2Y9G LAT 8.66667
125 2Y9G LBT 8.66667
126 1FCH TYR GLN SER LYS LEU 9.31677
127 3A51 VDY 9.62733
128 1QFT HSM 9.71429
129 1T3Q FAD 9.72222
130 1V5F TPP 9.93789
131 1V5F FAD 9.93789
132 6FQZ 6PG 10.2484
133 4UBT 3G6 11.1801
134 5EYP GDP 11.2426
135 3S0E EOL 11.7647
136 4INW 1EY 12.1429
137 1G27 BB1 12.5
138 1UVC STE 13.1868
139 2GJ3 FAD 13.3333
140 2FF6 ATP 14
141 6AYI C3G 14.0704
142 2UXI G50 14.7619
143 5L92 MLA 15.8385
144 5L92 C0R 15.8385
145 4X6F 3XU 16.1905
146 5C9J STE 17.1717
147 4OIV XX9 17.6991
148 3OJI PYV 19.0476
149 5ZZA ATP 19.8347
150 5HA0 LTD 24.359
Pocket No.: 2; Query (leader) PDB : 3V1S; Ligand: 0LH; Similar sites found with APoc: 75
This union binding pocket(no: 2) in the query (biounit: 3v1s.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 1KI6 AHU 1.5528
2 5GM1 SAH 1.6835
3 1KPH 10A 1.74216
4 2OBD PCW 1.86335
5 2OBD 2OB 1.86335
6 3V66 D3A 1.86335
7 5NKB 8ZT 1.96078
8 6ALW BMJ 2.08333
9 4HEE 14R 2.12766
10 3WVS RRM 2.17391
11 1DQE BOM 2.18978
12 4Q0A 4OA 2.31788
13 2O4J VD4 2.39726
14 3SE5 ANP 2.43902
15 4O8O AHR 2.60417
16 2PCU PHE ASN ARG PRO VAL 2.62295
17 1JQ3 AAT 2.7027
18 1A8R GTP 2.71493
19 3EBL GA4 2.79503
20 2O3Z AI7 2.95203
21 3KO0 TFP 2.9703
22 3MAX LLX 3.10559
23 3ZBQ GDP 3.10559
24 4U82 FPS 3.125
25 6F68 4EU 3.25203
26 2RH1 CLR 3.41615
27 4Q9M FPP 3.72671
28 6C4A PYR 3.72671
29 5MUJ RAM ARA RAM 8OQ RAM GAL XXM 8PK 3.72671
30 3D91 REM 3.72671
31 4DHY S41 3.72671
32 2BJK NAD 3.72671
33 4WX0 HXD 3.80228
34 1LQY BB2 3.80435
35 1N46 PFA 3.87597
36 5IRN ADP 4.03727
37 2PUL ACP 4.03727
38 4I4Z 2NE 4.72727
39 3EWC MCF 4.96894
40 3ZCN ATP 4.96894
41 1GQG DCD 4.96894
42 4FR3 0V4 5.12821
43 1KZN CBN 5.36585
44 5ML3 DL3 5.36913
45 2OKL BB2 5.40541
46 1YOK P6L 5.46875
47 5OSW DIU 5.59006
48 1PZ4 PLM 6.03448
49 1MGP PLM 6.07029
50 1RE9 DSO 6.21118
51 3SCM LGN 6.29139
52 4I42 1HA 6.31579
53 1DKF BMS 6.43777
54 6BMM OLB 6.82594
55 1LBT T80 6.94006
56 2E2R 2OH 6.96721
57 5LPA 71R 7.03704
58 5LPA ATP 7.03704
59 4YDQ ANP 7.14286
60 4YDQ HFG 7.14286
61 4B2Z P5S 7.14286
62 2XCU C5P 7.14286
63 5OWC AYZ 7.37705
64 4BQS K2Q 7.38636
65 2QZT PLM 8.10811
66 3L9R L9Q 8.16327
67 3R9C ECL 9.00621
68 1OW4 2AN 9.30233
69 4JNE ATP 9.62733
70 4GN8 ASO 10.7023
71 4JNJ BTN 12.1739
72 3SUD SUE 15.2709
73 1NWW HPN 15.4362
74 6GBX S77 19.2547
75 6D6L FY4 19.4118
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