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: 48
This union binding pocket(no: 1) in the query (biounit: 3v1s.bio2) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2QZO KN1 0.01352 0.41961 1.55039
2 4MG7 27H 0.01562 0.41141 1.56863
3 2BJ4 OHT 0.02449 0.40426 1.5873
4 3UUD EST 0.01155 0.41769 1.59363
5 3L2B B4P 0.04779 0.40094 1.63265
6 3RDE OYP 0.01445 0.41431 1.7452
7 1XDY MTE 0.006782 0.43031 2.01342
8 3T03 3T0 0.0009745 0.47818 2.11268
9 2BJU IH4 0.001108 0.48424 2.17391
10 3FUR Z12 0.02614 0.42913 2.20588
11 2WFG ZZB 0.02138 0.40634 2.29885
12 2AOT 2PM 0.01143 0.40254 2.39726
13 1ME8 RVP 0.0266 0.40894 2.48447
14 1Q1Y BB2 0.0188 0.40576 2.6178
15 2LBD REA 0.01298 0.41491 2.62172
16 1S1D GP2 0.01593 0.40816 2.79503
17 3FRH SAH 0.02306 0.40498 3.16206
18 1EYN 2AN 0.04346 0.41073 3.41615
19 5FPE 3TR 0.01579 0.4013 3.72671
20 2O5L MNR 0.01248 0.40275 3.92157
21 3B1E P1T 0.01523 0.41231 4.03727
22 5FBN 5WF 0.04481 0.41142 4.05904
23 2QJY SMA 0.02159 0.41623 4.08922
24 1SSQ CYS 0.02521 0.42269 4.11985
25 3KXC PLM 0.01999 0.41162 4.12371
26 1E4I NFG 0.001246 0.40651 4.34783
27 3M6P BB2 0.01769 0.40898 4.66321
28 4INB 1F6 0.008756 0.42179 4.79452
29 3W68 VIV 0.02671 0.40006 4.88722
30 4MFZ MFK 0.01091 0.43127 5.59006
31 3RYC GDP 0.01399 0.4143 5.59441
32 4B9Q ATP 0.006998 0.43363 5.90062
33 4WZ8 3W7 0.01163 0.44722 6.21118
34 2BTO GTP 0.01654 0.41006 6.48148
35 2F99 AKV 0.0262 0.4018 6.53595
36 3O9L LPN 0.02621 0.40919 7.83133
37 2Y9G LBT 0.002993 0.41065 8.66667
38 2Y9G LAT 0.002993 0.41065 8.66667
39 1FCH TYR GLN SER LYS LEU 0.01847 0.4227 9.31677
40 3A51 VDY 0.01022 0.41071 9.62733
41 1V5F FAD 0.01398 0.45321 9.93789
42 1GSA ADP 0.04246 0.4217 10.7595
43 5EYP GDP 0.0167 0.41207 11.2426
44 3S0E EOL 0.005175 0.42865 11.7647
45 2GJ3 FAD 0.01457 0.40427 13.3333
46 5L92 MLA 0.006518 0.43484 15.8385
47 5L92 C0R 0.00887 0.43038 15.8385
48 3OJI PYV 0.001693 0.47577 19.0476
Pocket No.: 2; Query (leader) PDB : 3V1S; Ligand: 0LH; Similar sites found: 25
This union binding pocket(no: 2) in the query (biounit: 3v1s.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1KPH 10A 0.02195 0.40423 1.74216
2 3PE2 E1B 0.03807 0.4162 1.86335
3 2OBD 2OB 0.04082 0.40527 1.86335
4 3WVS RRM 0.01947 0.40167 2.17391
5 4O8O AHR 0.01735 0.408 2.60417
6 2PCU PHE ASN ARG PRO VAL 0.01197 0.40159 2.62295
7 3EBL GA4 0.001562 0.47614 2.79503
8 3MAX LLX 0.02558 0.40612 3.10559
9 4ZOM 4Q3 0.003449 0.45911 3.55556
10 3D91 REM 0.04751 0.40629 3.72671
11 1N46 PFA 0.03033 0.40725 3.87597
12 3EWC MCF 0.01725 0.41837 4.96894
13 1GQG DCD 0.02719 0.40554 4.96894
14 5ML3 DL3 0.02171 0.41658 5.36913
15 2OKL BB2 0.02591 0.40526 5.40541
16 1YOK P6L 0.03585 0.40303 5.46875
17 1MGP PLM 0.04497 0.40291 6.07029
18 1RE9 DSO 0.02443 0.40143 6.21118
19 4I42 1HA 0.03733 0.40404 6.31579
20 2E2R 2OH 0.04493 0.4049 6.96721
21 2XCU C5P 0.009695 0.4042 7.14286
22 2QZT PLM 0.03939 0.40307 8.10811
23 3R9C ECL 0.01275 0.41332 9.00621
24 4JNE ATP 0.01003 0.43015 9.62733
25 3SUD SUE 0.03006 0.40628 15.2709
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