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. 2023 Jan 19;14(8):2054–2069. doi: 10.1039/d2sc06576b

The best correlation value and corresponding method of each active subset of each protein in the ChEMBL dataset.

UniProt_ID Metal Family K i_Num K d_Num K i_Rp_MAX K d_Rp_MAX
O43570 Zn Alpha carbonic anhydrase domain 2691 228 0.345 (MetalProGNet) 0.497 (MM/GBSA(OPLS_2005))
P00492 Mg Phosphoribosyltransferase domain 99 0 0.485 (PLANTS) —
P00742 Mg Gamma-carboxyglutamic acid-rich (GLA) domain 2525 0 0.289 (MetalProGNet) —
P00915 Zn Alpha carbonic anhydrase domain 4431 268 0.197 (NNScore2.0) 0.364 (MetalProGNet)
P00918 Zn Alpha carbonic anhydrase domain 4740 352 0.340 (MetalProGNet) 0.482 (MetalProGNet)
P03956 Zn Hemopexin-like domain 525 0 0.230 (MetalProGNet) —
P08254 Zn Hemopexin-like domain 489 0 0.488 (MetalProGNet) —
P09237 Zn Peptidase M10, metallopeptidase 101 0 0.274 (MetalProGNet) —
P22748 Zn Alpha carbonic anhydrase domain 726 138 0.286 (MetalProGNet) 0.264 (MM/GBSA(OPLS3e))
P22894 Zn Hemopexin-like domain 319 0 0.458 (MetalProGNet) —
P24941 Mg Protein kinase domain 192 28 0.334 (MetalProGNet) 0.718 (MetalProGNet)
P25774 Zn Peptidase C1A, papain C-terminal 187 47 0.205 (MetalProGNet) 0.395 (RosENET)
P43166 Zn Alpha carbonic anhydrase domain 703 259 0.411 (MetalProGNet) 0.221 (MetalProGNet)
P45452 Zn Hemopexin-like domain 194 0 0.201 (MetalProGNet) —
P49841 Mn Protein kinase domain 214 21 0.395 (MM/GBSA(OPLS3e)) 0.577 (RosENET)
P56658 Zn Adenosine deaminase domain 240 0 0.396 (NNScore2.0) —
P98170 Zn Zinc finger, RING-type 117 49 0.117 (MM/GBSA(OPLS3e)) 0.384 (NNScore2.0)
P9WKE1 Mg Thymidylate kinase-like domain 137 0 0.483 (MetalProGNet) —
Q07820 Zn Bcl-2, Bcl-2 homology region 1–3 641 19 0.551 (NNScore2.0) 0.488 (MetalProGNet)
Q16790 Zn Alpha carbonic anhydrase domain 3377 172 0.314 (MetalProGNet) 0.265 (RosENET)
Q8N1Q1 Zn Alpha carbonic anhydrase domain 80 258 0.726 (MetalProGNet) 0.057 (MetalProGNet)
Q9ULX7 Zn Alpha carbonic anhydrase domain 393 127 0.459 (NNScore2.0) 0.217 (MM/GBSA(OPLS_2005))