PROJECT #16492 RESEARCH FOR CANCER
FOLDING PERFORMANCE PROFILE

PROJECT SUMMARY

Kinases are a major target for a variety of cancer therapies, but their mechanism of action is relatively unknown at a detailed atomic level, preventing us from understanding and optimizing known inhibitors. 

One example is the Serine/Threonine Kinase RIPK2. RIPK2 inhibition is useful for cancer targeting as it prevents RIPK2 from binding a protein partner named XIAP. In fact, there are already 3 known inhibitors that bind to RIPK2 and prevent RIPK2-XIAP binding! However, it remains difficult to optimize these ligands for clinical purposes because we do not understand how any of these three inhibitors actually act on RIPK2 to prevent XIAP binding behavior. 

These four projects are simulating RIPK2 by itself and bound to each of the three inhibitors, with the hope that this will reveal a more detailed mechanism of how each inhibitor works to prevent XIAP binding. As a bonus, this will help reveal how RIPK2 *binds* XIAP (also unknown)! 

In this set of projects we are studying the following systems:

    16466 – RIPK2

    16467 – RIPK2:CSLP43 inhibitor-bound complex

    16468 – RIPK2:CSLP48 inhibitor-bound complex

    16469 – RIPK2:GSK583 inhibitor-bound complex

    16470 – RIPK2:WEHI-345 inhibitor-bound complex

    16471 – RIPK2:BI inhibitor-bound complex

    16488 – RIPK2:BI inhibitor-bound complex (alt configuration)

    16489 – RIPK2:BI inhibitor-bound complex (alt configuration 2)

    16490 – RIPK2:NVS inhibitor-bound complex

    16491 – RIPK2 apo from the GSK bound structure

    16492 – RIPK2 apo fro the BI bound structure

 

PROJECT INFO

Manager(s): Sukrit Singh

Institution: Memorial Sloan-Kettering Cancer-Center

Project URL: http://sukritsingh.github.io/

PROJECT WORK UNIT SUMMARY

Atoms: 56,311

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Saturday, 15 January 2022 23:40:54

Rank
Project
Model Name
Folding@Home Identifier
Make
Brand
GPU
Model
PPD
Average
Points WU
Average
WUs Day
Average
WU Time
Average
1 GeForce RTX 3090
GA102 [GeForce RTX 3090]
Nvidia GA102 5,812,644 129,185 44.99 1 hrs 32 mins
2 GeForce RTX 3080 Lite Hash Rate
GA102 [GeForce RTX 3080 Lite Hash Rate]
Nvidia GA102 5,086,604 121,711 41.79 1 hrs 34 mins
3 GeForce RTX 3080 Ti
GA102 [GeForce RTX 3080 Ti]
Nvidia GA102 4,521,071 116,944 38.66 1 hrs 37 mins
4 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 4,394,904 117,538 37.39 1 hrs 39 mins
5 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 3,626,366 109,798 33.03 1 hrs 44 mins
6 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 3,001,811 104,089 28.84 1 hrs 50 mins
7 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 2,932,407 102,461 28.62 1 hrs 50 mins
8 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 2,926,874 101,965 28.70 1 hrs 50 mins
9 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,897,690 102,321 28.32 1 hrs 51 mins
10 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,453,045 97,302 25.21 1 hrs 57 mins
11 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,358,193 95,463 24.70 1 hrs 58 mins
12 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,329,060 95,144 24.48 1 hrs 59 mins
13 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,002,774 90,403 22.15 1 hrs 5 mins
14 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 1,701,062 85,630 19.87 1 hrs 12 mins
15 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 1,639,963 84,106 19.50 1 hrs 14 mins
16 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,285,833 77,876 16.51 1 hrs 27 mins
17 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,184,600 76,749 15.43 2 hrs 33 mins
18 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,180,772 74,930 15.76 2 hrs 31 mins
19 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,155,613 75,339 15.34 2 hrs 34 mins
20 GeForce RTX 3060 Lite Hash Rate
GA106 [GeForce RTX 3060 Lite Hash Rate]
Nvidia GA106 1,108,828 53,252 20.82 1 hrs 9 mins
21 GeForce GTX 980
GM204 [GeForce GTX 980] 4612
Nvidia GM204 657,942 62,594 10.51 2 hrs 17 mins
22 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 641,384 62,357 10.29 2 hrs 20 mins
23 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 406,578 52,935 7.68 3 hrs 7 mins
24 GeForce GTX 760
GK104 [GeForce GTX 760] 2258
Nvidia GK104 174,061 39,926 4.36 6 hrs 30 mins
25 GeForce GTX 660 Ti
GK104 [GeForce GTX 660 Ti] 2634
Nvidia GK104 96,708 21,392 4.52 5 hrs 19 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Saturday, 15 January 2022 23:40:54

Rank
Project
CPU Model Logical
Processors (LP)
PPD-PLP
AVG PPD per 1 LP
ALL LP-PPD
(Estimated)
Make