Supplementary information for Guharoy et al. PRICE (PRotein Interface Conservation & Energetics): a server for the analysis of protein-protein interfaces

Table 1. Comparison of observed vs. predicted strength of binding of residues in the test dataset derived from BID (described in Tuncbag et al., 2009)

Interface / Residue / Chain / Strengtha / Observed / Predictedb
1cdlAE / F12 / A / W / -- / --
1cdlAE / F19 / A / W / -- / **
1cdlAE / F92 / A / S / ** / **
1cdlAE / K799 / E / N / -- / **
1cdlAE / W800 / E / S / ** / **
1cdlAE / K802 / E / I / -- / **
1cdlAE / R808 / E / I / -- / **
1cdlAE / I810 / E / S / ** / **
1cdlAE / L813 / E / S / ** / **
1ddmAB / I144 / A / S / ** / --
1ddmAB / E145 / A / S / ** / **
1ddmAB / K146 / A / I / -- / --
1ddmAB / S148 / A / N / -- / --
1ddmAB / C150 / A / S / ** / --
1ddmAB / R165 / A / I / -- / --
1ddmAB / C198 / A / S / ** / --
1ddmAB / F2 / B / I / -- / **
1ddmAB / S3 / B / S / ** / --
1ddmAB / N4 / B / S / ** / **
1ddmAB / M5 / B / S / ** / --
1ddmAB / S6 / B / S / ** / **
1ddmAB / F7 / B / S / ** / --
1ddmAB / E8 / B / W / -- / **
1ddmAB / F10 / B / W / -- / --
1dfjEI / K7 / E / S / ** / --
1dvaHX / L32 / H / S / ** / --
1dvaHX / L34 / H / S / ** / --
1dvaHX / N37 / H / N / -- / --
1dvaHX / I65 / H / N / -- / --
1dvaHX / V67 / H / N / -- / --
1dvaHX / E70 / H / W / -- / --
1dvaHX / L73 / H / N / -- / --
1dvaHX / S74 / H / N / -- / --
1dvaHX / E75 / H / N / -- / --
1dvaHX / H76 / H / S / ** / **
1dvaHX / E80 / H / N / -- / --
1dvaHX / S82 / H / N / -- / --
1dvaHX / L144 / H / N / -- / --
1dvaHX / L153 / H / W / -- / --
1dvaHX / L2 / X / S / ** / **
1dvaHX / R7 / X / W / -- / **
1dvaHX / V8 / X / I / -- / --
1dvaHX / D9 / X / I / -- / **
1dvaHX / W11 / X / S / ** / **
1dvaHX / Y12 / X / S / ** / **
1dvaHX / F15 / X / S / ** / **
1dziAC / N154 / A / I / -- / **
1dziAC / Y157 / A / S / ** / --
1dziAC / Q215 / A / S / ** / --
1dziAC / D219 / A / I / -- / **
1dziAC / L220 / A / N / -- / --
1dziAC / T221 / A / S / ** / --
1dziAC / E256 / A / N / -- / --
1dziAC / H258 / A / I / -- / **
1ebpAC / F93 / A / S / ** / --
1ebpAC / M150 / A / S / ** / **
1ebpAC / T151 / A / W / -- / --
1ebpAC / F205 / A / S / ** / --
1ebpAC / L11 / C / N / -- / --
1ebpAC / T12 / C / I / -- / --
1ebpAC / W13 / C / S / ** / **
1es7AB / F49 / A / I / -- / **
1fccAC / E27 / C / S / ** / **
1fccAC / K28 / C / W / -- / **
1fccAC / K31 / C / S / ** / **
1fccAC / N35 / C / I / -- / **
1fccAC / D40 / C / N / -- / --
1fccAC / E42 / C / N / -- / --
1fccAC / W43 / C / S / ** / --
1foeAB / S41 / B / I / -- / **
1gl4AB / R403 / A / I / -- / **
1gl4AB / D427 / A / S / ** / **
1gl4AB / H429 / A / S / ** / **
1gl4AB / Y431 / A / S / ** / **
1gl4AB / Y440 / A / I / -- / **
1gl4AB / E616 / A / S / ** / --
1gl4AB / R620 / A / S / ** / **
1jatAB / E55 / A / S / ** / --
1jatAB / F8 / B / S / ** / **
1k4uSP / R368 / P / S / ** / **
1k4uSP / L373 / P / W / -- / --
1k4uSP / I374 / P / S / ** / --
1k4uSP / R377 / P / W / -- / --
1k4uSP / T382 / P / I / -- / **
1lqbCD / M561 / D / N / -- / **
1lqbCD / L562 / D / N / -- / **
1mq8AB / T206 / B / S / ** / --
1nfiBF / Y181 / F / S / ** / **
1nfiBF / C215 / F / N / -- / **
1ub4AC / F453 / C / N / -- / **
1ub4AC / L455 / C / S / ** / **
1ub4AC / L458 / C / S / ** / **
2hhbAD / Y35 / D / N / -- / --
2nmbAB / M99 / A / S / ** / --
2nmbAB / C150 / A / S / ** / --
2nmbAB / Y2 / B / I / -- / **
2nmbAB / I3 / B / I / -- / **
3sakAC / E8 / A / W / -- / --
3sakAC / F10 / A / S / ** / **
3sakAC / T11 / A / I / -- / **
3sakAC / L12 / A / S / ** / **
3sakAC / Q13 / A / W / -- / **
3sakAC / I14 / A / S / ** / --
3sakAC / R15 / A / I / -- / **
3sakAC / R17 / A / W / -- / --
3sakAC / R19 / A / S / ** / **
3sakAC / F20 / A / S / ** / **
3sakAC / F23 / A / S / ** / **
3sakAC / L26 / A / S / ** / --
3sakAC / N27 / A / I / -- / **
3sakAC / L30 / A / S / ** / **
3sakAC / D34 / A / W / -- / --

a Interaction strength; W (weak), I (intermediate), N (insignificant), S (strong).

b Prediction from PRICE web-server. As mentioned in the main text, for the purpose of comparison with BID data, we label a residue as a hot spot if DDGPRICE ≥ 1 kcal/mol; as a non-hot spot if DDGPRICE < 1 kcal/mol.

** hotspot residue

-- non-hotspot residue

3