Threading-based approach (FINDSITE) 1. PDB-ID 2. Native ligand rank using the top-ranked predicted pocket (library size: 12158) 3. Native ligand rank using the best of top 5 pockets (library size: 12158) ---------------------------------------------------------------------------------------------------- 101m_ 3 3 10gsA 31 31 1a00A 2 2 1a05A 80 80 1a07A 21 21 1a0fA 44 44 1a27_ 36 36 1a2b_ 48 48 1a2f_ 1 1 1a30A 56 56 1a4h_ 5181 5181 1a4iA 9365 11 1a53_ 61 61 1a5bA 99 99 1a5sB 2 2 1a5v_ 7082 6132 1a7vA 2 2 1a80_ 5706 3 1a9eA 1 13 1ae1A 36 36 1af2A 26 26 1af7_ 1 1 1afa1 1 1 1afqC 22 22 1ag9A 51 12 1aj7H 7606 194 1akeA 445 171 1akq_ 40 40 1alwA 1302 1302 1apxA 3 3 1aq1_ 259 259 1aq7_ 1971 1971 1aqyA 8585 1 1arm_ 599 599 1arp_ 3 3 1atlA 59 59 1auxA 87 87 1awqA 172 172 1ax0_ 29 29 1ayaA 6 6 1b02A 2779 2779 1b0b_ 3 3 1b11A 7 47 1b1cA 670 156 1b30A 305 305 1b42_ 2 2 1b4pA 34 4943 1b55A 3 3 1b57A 5363 5363 1b5dA 38 38 1b62A 1 1 1b7vA 1 1 1b7yA 77 77 1ba0_ 10 10 1bdb_ 19 19 1be9A 7 7 1bgp_ 1 1 1bh3_ 916 719 1bh5A 4136 747 1bh6A 3694 3694 1birA 23 23 1bj0_ 5017 9524 1bk0_ 3412 3412 1bm7A 990 7299 1bob_ 10008 1 1bs4A 8074 8074 1btn_ 1 9529 1bxoA 1312 1312 1bykA 3864 3864 1bzsA 1200 1200 1c1hA 11066 9797 1c22A 87 87 1c2rA 1 1 1c3bA 7335 7335 1c3jA 82 82 1c3vB 8703 1607 1c5cL 9116 4680 1c9kB 130 130 1c9wA 6743 1 1cbf_ 2 2 1ccr_ 2 2 1cdoA 1 1 1cetA 6428 6428 1cf2O 12 12 1cfvH 5637 5637 1ckmA 1 1 1cluA 411 411 1cnqA 20 20 1cp3A 27 27 1cpq_ 2 2 1cqsA 50 50 1cr1A 527 527 1ctj_ 1 1 1ctr_ 6796 6796 1cv8_ 74 74 1cx4A 31 31 1cxyA 1 1 1cyo_ 1 1 1cziE 58 58 1d01D 5 5 1d0lA 10091 10091 1d1jC 7703 3772 1d2eA 1 1 1d2nA 175 175 1d2uA 12089 12089 1d4oA 18 101 1d4wA 11 11 1d5cA 6 6 1d5mB 1329 1329 1d6eA 205 1052 1d6sA 5 5 1d8uA 1 1 1dbp_ 642 642 1dbvO 4 4 1ddrA 1 1 1dekA 14 157 1df8A 4803 4803 1dhs_ 1 1 1diiC 1 1 1djrD 947 151 1dkfB 7739 7739 1dkuA 123 17 1dl5A 1 1 1dlvA 10009 9942 1dorA 1 1 1dqxA 1293 1293 1ds7A 1 1 1dt1A 2 2 1duc_ 2 2 1dud_ 2 2 1duvG 3535 3535 1dveA 1 1 1dvjA 673 673 1dw0A 3 3 1dxpA 146 335 1dxy_ 9175 13 1dztB 488 488 1e0sA 2 2 1e19A 3058 1 1e20A 52 254 1e29A 1 1 1e2iA 7204 10209 1e6iA 1434 1289 1e9lA 122 122 1ebfA 36 36 1eemA 21 21 1efzA 1447 1447 1eirA 405 405 1eixA 697 697 1ej1A 10751 1 1ejbA 8520 2 1ek5A 19 19 1eljA 824 824 1elrA 10 10 1eluB 4 4 1elwA 6 6 1eobB 1 94 1epvA 140 1 1eqmA 4 8903 1ev4A 111 111 1ewlA 20 20 1ewyA 1 1 1ex7A 160 11 1exbA 8502 3 1ez4A 4 4 1ezfA 11014 11014 1f06A 76 76 1f0yA 4 4 1f1vA 1 1 1f3tA 14 14 1f4tA 4 4 1f5vA 1 1 1f6bA 6 6 1f73A 1470 1470 1f8bA 261 261 1f8fA 1 1 1fbl_ 1902 2379 1fchA 25 65 1fdk_ 57 57 1fdr_ 3 3 1fhvA 1757 1757 1fipA 8030 8398 1fjmA 10776 10558 1fl2A 176 176 1flmA 3852 28 1fnnA 1 1 1foaA 175 175 1fr8A 100 100 1frwA 577 577 1fw1A 21 21 1fwyA 273 273 1fxuA 316 316 1fy6A 28 28 1fydA 7 7 1g0hA 507 507 1g2nA 5885 5885 1g3uA 76 76 1g41A 1 1 1g4pA 3705 3705 1g5tA 40 40 1g60A 25 25 1g6hA 1 1 1g6kA 19 19 1g8iB 11732 11732 1g8oA 158 158 1g99A 1 1 1ga1A 8585 9 1gca_ 51 51 1gckA 4 4 1gcvB 1 1 1gczC 6671 5869 1gicA 6789 6789 1gkzA 2 2 1gmpA 9 9 1gmyC 49 49 1goyA 67 67 1gqtD 440 440 1gs4A 2200 2200 1gtkA 7206 7206 1gufB 2 2 1gvfA 4921 4921 1gw9A 2407 2407 1gwjA 1 1 1gwqA 7895 7895 1gwxA 8610 8610 1gxwA 10 10 1gyeB 1054 1054 1gz1A 3126 3126 1gzfA 9522 1 1gztA 9118 5699 1h0aA 8483 6982 1h0rA 3834 3317 1h10A 3 3 1h2jA 5446 5446 1h2sA 2098 1636 1h32B 1 1 1h47A 177 147 1h4hA 1 1 1h6aA 14 14 1h7fB 149 149 1h7lA 214 214 1h97A 1 1 1hbg_ 4 4 1hbiA 1 1 1hgxA 52 52 1hjfA 12 12 1hkuA 2 2 1hlb_ 1 1 1hnl_ 949 949 1htwA 284 284 1huvA 1 1 1hw5A 31 9731 1hxdA 83 83 1hyeA 13 13 1i0zB 4 4 1i1dA 19 19 1i1nA 1 1 1i2lA 8 8 1i36A 180 180 1i44A 478 478 1i52A 79 79 1i58A 59 59 1i7yA 8 8 1i7yB 8 12085 1i8tA 128 128 1i9gA 1 1 1i9zA 8219 2836 1ia9A 258 258 1ib6A 19 19 1iciA 9 9 1id0A 48 48 1idrA 1 1 1ie8A 2022 2022 1ig1A 1841 1841 1iimA 94 94 1iktA 452 452 1in4A 57 57 1ithA 3 3 1ituA 5575 5575 1iw0A 1 1 1ixoC 2138 2138 1iyhA 21 21 1iz2A 525 4023 1j1bA 444 444 1j1sA 3 3 1j2zA 6379 4210 1j3rA 899 899 1j4rA 2287 455 1j54A 6 6 1j5pA 32 32 1j77A 1 1 1jcmP 22 22 1jcnA 84 84 1jj7A 2 2 1jjvA 442 170 1jkjA 12 12 1jlvA 21 21 1jm6A 542 542 1jp4A 734 734 1jpnA 400 400 1jq3A 16 16 1jr8A 136 199 1jt1A 408 408 1jt2A 1669 1669 1jtkA 119 119 1juvA 1827 2 1jwbB 4 4 1jwtA 944 944 1jwyB 175 175 1jx6A 2640 2640 1jxzC 10756 258 1k0aA 1 1 1k12A 106 106 1k6xA 19 19 1k9yA 940 940 1kbjA 1 1 1kh2A 37 37 1khhA 1 1 1khtB 219 219 1kijA 3882 3882 1kj1A 341 341 1ko5A 620 300 1kq3A 10986 383 1kq9A 1375 1375 1kr0A 30 137 1kr7A 1 1 1krhA 1 1 1kt8A 4 4 1ktcA 468 1435 1kvkA 6 6 1kw1A 265 265 1kwsA 96 96 1ky2A 62 62 1kznA 8902 8902 1l1eA 1 1 1l2tA 8 8 1l4uA 409 174 1l7kA 1 1 1l9kA 8 8 1lbt_ 1427 1427 1lc3A 43 3119 1lc8A 4 4 1leeA 391 391 1lfkA 1 1 1lhwA 5880 2570 1lk7A 1329 1329 1lkeA 2185 2185 1ll2A 79 79 1lnxA 564 7339 1lo7A 10925 1 1lopA 106 106 1lqaA 3 3 1lsp_ 118 118 1lt8A 3905 3905 1ltzA 1 1 1luaA 9770 2 1lvmA 23 23 1m1bA 4692 4692 1m2tB 1475 4219 1m3uA 1491 1491 1m4dB 19 19 1m5bA 10108 10108 1m7hA 120 120 1m7qA 304 304 1mb4A 49 49 1mkyA 10 10 1moq_ 350 350 1mrh_ 47 47 1mt6A 6497 1 1muqA 1 1 1mvsA 40 40 1mwmA 11 11 1mxiA 9257 2 1mzeA 2 2 1mzjA 11201 37 1mzvA 1 1 1n06A 17 1 1n1dA 187 187 1n2hA 1497 1497 1n2sA 26 26 1n40A 4 4 1n46A 8793 8793 1n5qA 6087 930 1n71A 19 19 1n7hA 172 164 1n97A 2 2 1n9lA 1710 1710 1nbuA 16 16 1nc1A 103 103 1nf8A 9451 9451 1nfzA 2091 2091 1njfA 14 14 1njsA 2353 309 1nnfA 5141 5141 1nox_ 1 1 1nq7A 2492 2492 1nr5A 3 3 1nrjB 33 33 1nu2A 3 9529 1nupA 505 114 1nvtA 9197 21 1nw3A 1 1 1nw4A 204 204 1nx8A 2 2 1ny5A 1 1 1nytB 8928 11 1nywA 8625 8625 1o03A 874 874 1o4tA 212 212 1o51A 1 1 1o57A 7253 9355 1o5oA 1 1 1o69B 4 4 1o6zA 4 4 1o94C 105 105 1o97D 149 149 1o9dA 10684 14 1obdA 22 22 1obxA 35 35 1ocuA 3489 141 1od6A 1184 1184 1odiA 6 6 1odzA 703 703 1oe0A 283 283 1oe7A 55 55 1ofuA 153 153 1ofzA 525 928 1og1A 40 40 1ogqA 4482 79 1ohbA 573 1 1oheA 639 639 1oi6A 644 644 1oiiA 1 1 1oj6A 1 1 1oj7A 1 1 1ok7B 103 103 1olsA 11 11 1omzA 200 200 1onxA 396 396 1or4A 4 4 1oreA 1 1 1otwA 132 4361 1ow4A 7879 7879 1oxmA 7207 6913 1oxnE 125 125 1oxuA 1 1 1oynA 3480 3480 1ozpA 1 1 1p9pA 7 7 1pa9A 8465 8465 1pieA 1901 83 1pinA 9138 9138 1pq6A 4897 4897 1pr9A 36 36 1ps6A 2982 2982 1pujA 1 1 1pvyA 715 715 1px0A 2583 3623 1pyoB 5 5 1pz0A 3 3 1pzmB 54 54 1pzpA 7926 7047 1q0qA 32 32 1q3eA 10620 71 1q3hA 1 1 1q3pA 18 18 1q5hA 2 2 1q7bA 36 36 1q7lC 2618 2618 1q8yA 617 617 1q91A 3668 3668 1qa7A 26 26 1qh5A 931 931 1qj8A 5726 1 1qk3A 49 49 1qr0A 1 1 1qz6A 4174 11876 1qzzA 1 1 1r31A 9568 9568 1r4sA 11619 11619 1r4wA 6941 7110 1r66A 437 117 1rhcA 9204 11377 1ri3A 20 20 1rjdA 1 1 1rjnB 11001 255 1rjwA 11103 1 1rkpA 76 76 1rkxA 26 26 1rmtA 369 369 1rp0A 1020 1020 1rtxA 1 1 1rxeA 788 1770 1ryoA 5365 5365 1rzyA 483 483 1s1dA 7617 7617 1s2gA 658 7468 1s3zA 19 19 1s4mA 4096 703 1s68A 3 3 1s7lA 19 19 1s9pA 4149 4149 1sd1A 724 724 1si6X 12115 12115 1siqA 1 1 1sjaA 2228 2228 1sjwA 10015 10015 1sl9A 10074 10074 1so0A 26 26 1sozA 12 7446 1suwA 113 113 1sz2B 1465 28 1sz3A 35 35 1t0iA 687 24 1t2wA 96 96 1t32A 1781 1781 1t47A 10754 10754 1t4gA 149 149 1t67A 3776 3776 1t8tA 6 6 1t9mA 1 1 1ta8A 524 524 1tgvA 127 127 1th8A 2 2 1tj5A 1888 1888 1tkgA 9728 9728 1tkkA 2071 2071 1tl9A 7092 7092 1tmkA 43 43 1touA 7186 7186 1tqmA 339 339 1tr7A 2603 959 1tugB 552 552 1twqA 7631 7631 1twwA 4419 4419 1txzA 10292 1 1tzcA 21 21 1tzfA 263 263 1u1iA 37 37 1u26A 10053 10053 1u27A 3 3 1u3aA 2197 2197 1u3fA 110 6961 1u55A 12103 12110 1u7wA 203 203 1uayA 111 111 1uj2A 220 220 1uk4A 333 333 1ukwA 1 1 1ulwA 1 1 1umkA 1 1 1un7A 2382 2382 1up3A 3355 1383 1uprA 3 3 1ur1A 148 148 1urdA 1001 1001 1urvA 1 1 1uscA 21 21 1usqA 7179 5846 1uu1A 4 4 1uu4A 45 4204 1uumA 7225 10901 1uuxA 12142 12144 1uvyA 1 1 1uw1A 9803 10254 1uwcA 3321 3321 1ux8A 3 3 1v2bA 1637 2791 1v2xA 27 27 1v35B 19 19 1v3tA 2 2 1v47A 1 1 1v4bA 672 31 1v7cA 2 2 1v8mA 12 12 1v9yA 1 1 1va5A 9276 9276 1vc8A 66 66 1vhbA 3 3 1vhwA 1 1 1vjpA 36 36 1vp6A 31 31 1vq2A 1 1 1vyqA 231 231 1w1a1 1431 1431 1w1gA 21 21 1w29A 11667 2 1w55A 149 149 1w6mA 307 157 1w77A 151 151 1w8gA 672 394 1w8sA 363 363 1w9uA 9179 3387 1wa0X 792 854 1wa5A 33 33 1wbiA 6 6 1wk8B 148 148 1wk9A 212 212 1wkrA 7 7 1wmaA 5458 4020 1wn6A 2 2 1wngA 2 2 1wooA 1 1 1woqA 1468 28 1wp4A 14 14 1wq3A 574 574 1wqwA 18 18 1wu5A 395 395 1wuqA 537 537 1wwzA 20 20 1wziA 845 845 1wznA 1 1 1x07A 987 8783 1x14B 2 2 1x1vB 22 22 1x2tB 2847 2847 1x3kA 1 1 1x46A 1 1 1x8bA 389 389 1x8dA 3949 3949 1x8iA 12009 12009 1x92A 609 609 1xagA 4423 1 1xbbA 314 314 1xddA 4692 4692 1xdnA 98 98 1xfgA 20 20 1xg3C 1272 1272 1xhcA 176 176 1xhlB 36 36 1xmrA 506 506 1xmsA 120 120 1xq6A 26 26 1xqaB 4402 5298 1xqpA 189 380 1xs1A 1 1 1xseA 36 36 1xuuA 4873 4873 1xvtA 10173 1 1xwsA 1237 1237 1y10A 9102 6892 1y13A 420 420 1y1pA 1 1 1y28A 12095 1 1y30A 116 116 1y3dI 1050 1836 1y63A 427 178 1y65A 2144 2144 1y7pA 3961 6225 1y81A 12 12 1yclA 311 311 1yfwA 5785 5785 1yjqA 14 14 1yk3D 2252 2234 1yliA 11063 4 1ym2A 148 148 1ymtA 5772 5772 1ynqB 5164 3 1yoeA 2907 3349 1yreA 19 19 1yrxA 8598 1 1yunA 968 968 1z2iA 1 1 1z2nX 155 155 1z4rA 1 1 1z57A 4678 4678 1z83A 708 708 1z84A 314 314 1zajA 90 90 1zg3A 2 2 1zq9B 2 2 1zuiA 3320 3320 1zxmA 1 1 1zy5A 2419 2419 1zz1A 873 873 1zzmA 4332 4332 256bA 1 1 2a14A 1 1 2a19C 2283 2283 2a1uA 203 142 2a1uB 20 20 2a1xA 1 1 2a1yA 25 25 2a25A 150 150 2aacA 1676 1676 2af4C 9559 9559 2afuA 819 819 2ag5A 19 19 2ahgA 927 4246 2aiaA 2185 2185 2airA 4507 4507 2ajpA 7600 331 2al7A 6 6 2aq8A 19 19 2artA 50 50 2atzA 10786 112 2avdA 1 1 2awnA 1 1 2awuB 252 252 2azwA 4424 1875 2b0cA 475 475 2b13A 1873 1873 2b3bA 1085 1085 2b3dA 62 1 2b3pA 10765 10765 2b5vA 2 2 2b8wA 34 34 2b9eA 1 1 2bejA 1 1 2besA 1252 1435 2bgiA 1 1 2bj7A 3615 3615 2bk9A 1 1 2bkaA 26 26 2bkxA 693 693 2bleA 24 24 2blfB 1 1 2bmdA 2 2 2bneA 387 2632 2bsyA 9214 11 2bt9A 2314 2314 2bvdA 956 451 2bynC 6610 6610 2bzgA 6927 1754 2bzzA 195 83 2c0cA 2 2 2c2aA 3 3 2c3qA 3 3 2c43A 6 6 2c47A 203 203 2c4iA 5848 5848 2c53A 43 43 2c5sA 9095 9095 2c6dA 192 192 2c6zA 36 36 2c8sA 1 1 2c96A 4 4 2cbzA 2 2 2ccgA 39 39 2ccyA 1 1 2cdaA 2 2 2cdzA 169 169 2ce0A 2 2 2ce9A 857 207 2cexB 7709 7709 2cfiA 11692 8322 2chgA 1 1 2ci9A 64 64 2cirA 390 390 2cjpA 2824 2824 2cl1A 2734 2734 2clqA 340 340 2cnxA 2946 4890 2culA 182 182 2cvjA 179 179 2cwfA 1 1 2cy2A 19 19 2czzX 12 12 2d0qB 506 506 2d0sA 1 1 2d1eA 11828 11828 2d36A 26 26 2d4qA 67 67 2daaA 601 601 2dbpA 5060 2492 2dbyA 46 46 2ddfA 717 717 2df8A 222 222 2dknA 19 19 2dvuA 3335 3335 2ewsA 203 203 2ex4A 1 1 2f17A 6326 32 2f1cX 1256 1070 2f2uA 2060 2060 2f5tX 867 867 2f6rA 373 373 2f9wA 4360 4202 2fal_ 4 4 2faqA 200 200 2fctA 10730 11614 2fdjA 22 22 2ffcA 8 8 2fh5B 4 4 2flsA 1 1 2fnuA 147 147 2fp2B 1 1 2fqwA 5750 5750 2fvvA 807 807 2fwiA 387 387 2fxfA 19 19 2fxvA 55 55 2fytA 1 1 2g1mA 12060 12060 2g1uA 86 86 2g3yA 2 2 2g76A 7344 2 2g9zA 403 403 2gdbA 19 19 2gdzA 19 19 2gesA 75 75 2gh4A 3033 3033 2givA 19 19 2gj9A 8 8 2gjlA 1 1 2gkeA 1070 1070 2gmuA 4 4 2gn8A 353 50 2gnkA 112 112 2gooC 3745 3745 2gp5B 2 2 2gsdA 2 2 2gsuA 5794 5794 2gucA 153 153 2gvvA 9273 9273 2gwlA 15 15 2gxqA 21 21 2gz1A 13 13 2h00A 1 1 2h29A 78 3010 2h7xB 2348 2348 2h92A 74 74 2ha8A 2 2 2hblA 278 278 2hd1A 40 40 2hf9A 36 36 2hj3A 3 3 2hl0A 677 347 2hl3A 166 166 2hmhA 88 88 2hmtA 66 66 2hv0A 19 19 2i3aA 7340 684 2i51A 1 1 2i80A 3764 6180 2j0bA 44 44 2j1aA 3 3 2j1sA 176 176 2nlrA 43 976 2por_ 201 201 4fua_ 7397 7397 8cho_ 6209 6209