PROJECT #16494 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 16493 – RIPK2 apo from a Gefitinib bound structure 16494 – RIPK2 apo from a Novartis-produced inhibitor 16495 – RIPK2:Gefitinib complex 16496 – RIPK2:Novartis inhibitor structure.

PROJECT INFO

Manager(s): Sukrit Singh

Institution: Memorial Sloan-Kettering Cancer-Center

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

PROJECT WORK UNIT SUMMARY

Atoms: 47,254

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Sunday, 22 May 2022 15:22:36

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 4,539,335 94,927 47.82 1 hrs 30 mins
2 GeForce RTX 3080 Ti
GA102 [GeForce RTX 3080 Ti]
Nvidia GA102 4,416,275 94,504 46.73 1 hrs 31 mins
3 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 3,919,804 92,321 42.46 1 hrs 34 mins
4 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 3,561,292 88,864 40.08 1 hrs 36 mins
5 GeForce RTX 3080 Lite Hash Rate
GA102 [GeForce RTX 3080 Lite Hash Rate]
Nvidia GA102 3,451,995 82,339 41.92 1 hrs 34 mins
6 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 3,194,641 85,571 37.33 1 hrs 39 mins
7 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 3,116,521 84,583 36.85 1 hrs 39 mins
8 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,960,614 83,920 35.28 1 hrs 41 mins
9 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,594,822 79,355 32.70 1 hrs 44 mins
10 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,566,733 80,068 32.06 1 hrs 45 mins
11 TITAN Xp
GP102 [TITAN Xp] 12150
Nvidia GP102 2,412,833 78,194 30.86 1 hrs 47 mins
12 RTX A5000
GA102GL [RTX A5000]
Nvidia GA102GL 2,330,161 77,661 30.00 1 hrs 48 mins
13 GeForce RTX 3060 Ti Lite Hash Rate
GA104 [GeForce RTX 3060 Ti Lite Hash Rate]
Nvidia GA104 2,221,938 75,246 29.53 1 hrs 49 mins
14 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,138,893 75,493 28.33 1 hrs 51 mins
15 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,102,347 75,058 28.01 1 hrs 51 mins
16 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A]
Nvidia TU106 1,939,079 73,108 26.52 1 hrs 54 mins
17 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 1,902,420 72,662 26.18 1 hrs 55 mins
18 GeForce RTX 3060 Mobile / Max-Q
GA106M [GeForce RTX 3060 Mobile / Max-Q]
Nvidia GA106M 1,752,449 69,960 25.05 1 hrs 57 mins
19 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,745,000 70,688 24.69 1 hrs 58 mins
20 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 1,664,438 69,529 23.94 1 hrs 0 mins
21 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,596,148 68,353 23.35 1 hrs 2 mins
22 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,520,285 67,730 22.45 1 hrs 4 mins
23 GeForce RTX 2080 Mobile
TU104M [GeForce RTX 2080 Mobile]
Nvidia TU104M 1,471,123 66,404 22.15 1 hrs 5 mins
24 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 1,426,801 66,457 21.47 1 hrs 7 mins
25 GeForce RTX 3060 Lite Hash Rate
GA106 [GeForce RTX 3060 Lite Hash Rate]
Nvidia GA106 1,407,381 65,034 21.64 1 hrs 7 mins
26 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,173,131 60,343 19.44 1 hrs 14 mins
27 GeForce GTX 980 Ti
GM200 [GeForce GTX 980 Ti] 5632
Nvidia GM200 1,081,019 60,188 17.96 1 hrs 20 mins
28 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,000,221 55,898 17.89 1 hrs 20 mins
29 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 947,900 56,964 16.64 1 hrs 27 mins
30 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 833,987 55,337 15.07 2 hrs 36 mins
31 GeForce RTX 3080 Mobile / Max-Q 8GB/16GB
GA104M [GeForce RTX 3080 Mobile / Max-Q 8GB/16GB]
Nvidia GA104M 803,311 54,527 14.73 2 hrs 38 mins
32 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 661,029 50,424 13.11 2 hrs 50 mins
33 Tesla M40
GM200GL [Tesla M40] 6844
Nvidia GM200GL 612,064 49,449 12.38 2 hrs 56 mins
34 GeForce GTX 980
GM204 [GeForce GTX 980] 4612
Nvidia GM204 597,963 49,234 12.15 2 hrs 59 mins
35 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 465,458 45,397 10.25 2 hrs 20 mins
36 GeForce GTX 1650
TU117 [GeForce GTX 1650]
Nvidia TU117 443,578 44,777 9.91 2 hrs 25 mins
37 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 415,011 43,318 9.58 3 hrs 30 mins
38 GeForce GTX 1050 Ti
GP107 [GeForce GTX 1050 Ti] 2138
Nvidia GP107 303,511 39,371 7.71 3 hrs 7 mins
39 P106-090
GP106 [P106-090]
Nvidia GP106 293,903 38,911 7.55 3 hrs 11 mins
40 GeForce GTX 950
GM206 [GeForce GTX 950] 1572
Nvidia GM206 209,258 34,603 6.05 4 hrs 58 mins
41 GeForce GTX 770
GK104 [GeForce GTX 770] 3213
Nvidia GK104 201,304 34,154 5.89 4 hrs 4 mins
42 GeForce GTX 1050 Ti Mobile
GP107M [GeForce GTX 1050 Ti Mobile]
Nvidia GP107M 197,589 33,846 5.84 4 hrs 7 mins
43 GeForce GTX 660 Ti
GK104 [GeForce GTX 660 Ti] 2634
Nvidia GK104 158,253 31,846 4.97 5 hrs 50 mins
44 GeForce GTX 760
GK104 [GeForce GTX 760] 2258
Nvidia GK104 134,501 29,740 4.52 5 hrs 18 mins
45 GeForce GTX 750 Ti
GM107 [GeForce GTX 750 Ti] 1389
Nvidia GM107 118,972 28,756 4.14 6 hrs 48 mins
46 Quadro K1200
GM107GL [Quadro K1200]
Nvidia GM107GL 77,405 24,762 3.13 8 hrs 41 mins
47 GeForce GT 720
GK208 [GeForce GT 720]
Nvidia GK208 19,360 14,224 1.36 18 hrs 38 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Sunday, 22 May 2022 15:22:36

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