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| threshold chemical similarty (tanimoto coefficient) |
[0.5] [0.6] [0.7] [0.8] [0.9] [1.0] | max number of compounds | [1] [5] [10] [20] [30] [40] [50] |
| compound | similarity | compound | similarity | compound | similarity | compound | similarity | compound | similarity |
| query [2D] [3D] |
*** | PZA | 0.818 | A1U | 0.667 | A1IIO | 0.667 | KGE | 0.667 |
| KFW | 0.667 | NCA | 0.667 | QOS | 0.667 | VGL | 0.667 | WM1 | 0.667 |
| PQO | 0.643 |
| Nrank | Protein | Nresidue | pdb_id+asym_id |
| 1 | P53_HUMAN Cellular tumor antigen p53 peptide | 13 |
[NCA]: 1yc5_B_D
|
| 2 | B0VA03_ACIBY NICOTINAMIDASE | 212 |
[VGL]: 2wta_A_C
|
| 3 | PTGR2_HUMAN Prostaglandin reductase 2 | 350 |
[NCA]: 2zb7_A_C
|
| 4 | TRFL_BOVIN Lactotransferrin' | 341 |
[NCA]: 2r9j_A_J
|
| 5 | TRY1_BOVIN Cationic trypsin | 223 |
[NCA]: 2otv_A_D
|
| 6 | HA10_MOUSE H-2 class I histocompatibility antigen, Q10 alpha chain | 275 |
[NCA]: 5j6h_A_E
|
| 7 | Cyclohexanone Monooxygenase from Thermocrispum municipale | 529 |
[NCA]: 5m10_A_D
|
| 8 | KAPCA_CRIGR cAMP-dependent protein kinase catalytic subunit alpha | 340 |
[NCA]: 5n3h_A_B
|
| 9 | Q9HWU9_PSEAE Probable dehydrogenase | 230 |
[NCA]: 5wqp_A_D
|
| 10 | Q6RCR0_LEGPN Ubiquitinating/deubiquitinating enzyme SdeA | 146 |
[NCA]: 5ysi_A_B
|
| 11 | Q7DM12_ABRPR Abrin A-chain | 246 |
[NCA]: 5z3j_A_C
|
| 12 | MUCA_PSEAE Sigma factor AlgU negative regulatory protein | 79 |
[NCA]: 6in7_A_C
|
| 13 | RPSH_PSEAE RNA polymerase sigma-H factor | 174 |
[NCA]: 6in7_B_C
|
| 14 | A0A0F0AZW0_VIBCL Helix-turn-helix transcriptional regulator | 200 |
[QOS]: 6ugl_A_C
|
| 15 | A0A0F0AZW0_VIBCL Helix-turn-helix transcriptional regulator | 203 |
[QOS]: 6ugl_B_D
|
| 16 | Q4WL81_ASPFU AfNADase | 209 |
[NCA]: 6ygf_B_L
|
| 17 | ECHP_RAT Peroxisomal bifunctional enzyme | 716 |
[NCA]: 6z5o_A_J
|
| 18 | A0A0B0SG80_9DEIN DarT domain-containing protein | 209 |
[NCA]: 7omz_A_C
|
| 19 | SLAP_LACAC S-layer protein | 110 |
[NCA]: 8bt9_A_D
|
| 20 | C3W5S0_I09A0 Polymerase acidic protein | 180 |
[PQO]: 7v04_A_D
|
| 21 | RIB86_ECOLX Retron Ec86 putative ribosyltransferase/DNA-binding protein | 306 |
[NCA]: 9jm0_J_U
|
| 22 | CASP3_HUMAN Caspase-3 | 211 |
[NCA]: 7xn6_A_E
|
| 23 | MALE_ECOLI:Q8GF97_PHOLU Maltose/maltodextrin-binding periplasmic protein,TccC3 | 181 |
[NCA]: 7z7h_B_J
|
| 24 | E. coli C7 DarT1 | 208 |
[NCA]: 8bar_A_J
|
| 25 | CTEC_CHRVO NAD(+)--protein-threonine ADP-ribosyltransferase | 225 |
[NCA]: 8hte_A_F
|
| 26 | TOXA_PSEAE EXOTOXIN A | 189 |
[NCA]: 1dma_B_D
[NCA]: 1dma_B_D
|
| 27 | DTX_CORBE DIPHTHERIA TOXIN | 501 |
[NCA]: 4ae1_A_C
[NCA]: 4ae1_B_D
|
| 28 | NPD_THEMA NAD-dependent deacetylase | 234 |
[NCA]: 1yc5_A_D
[NCA]: 2h4j_A_D
|
| 29 | SIR2_YEAST NAD-dependent histone deacetylase SIR2 | 325 |
[NCA]: 2hjh_A_E
[NCA]: 2hjh_B_H
|
| 30 | AIBP_MOUSE Apolipoprotein A-I-binding protein | 233 |
[NCA]: 3roz_A_C
[NCA]: 3roz_A_C
|
| 31 | H4 peptide | 7 |
[NCA]: 2od9_B_E
[NCA]: 2od9_B_E
|
| 32 | H4_YEAST Histone H4 | 7 |
[NCA]: 2qqg_B_E
[NCA]: 2qqg_B_E
|
| 33 | Y856_PYRHO Uncharacterized protein PH0856 | 182 |
[NCA]: 2r6v_A_C
[NCA]: 2r6v_A_C
|
| 34 | Q8TLY9_METAC PROTOGLOBIN | 190 |
[NCA]: 3zjq_A_D
[NCA]: 3zjq_B_G
|
| 35 | MAN2_DROME Alpha-mannosidase 2 | 994 |
[KFW]: 6rrx_A_D
[KGE]: 6rry_A_C
|
| 36 | HSP72_HUMAN HEAT SHOCK-RELATED 70KDA PROTEIN 2 | 378 |
[PZA]: 5fpd_A_C
[PZA]: 5fpd_B_D
|
| 37 | Q93NH4_ARTNI 6-hydroxy-L-nicotine oxidase | 425 |
[NCA]: 3nn0_A_B
[NCA]: 3nn0_A_B
|
| 38 | A3LT82_PICST Old Yellow Enzyme 2.6 (OYE2.6), NADPH dehydrogenase | 404 |
[NCA]: 3upw_A_F
[NCA]: 3upw_A_F
|
| 39 | Q5NLA1_ZYMMO NADH\:FLAVIN OXIDOREDUCTASE/NADH OXIDASE | 355 |
[NCA]: 4a3u_A_E
[NCA]: 4a3u_B_J
|
| 40 | ACCO2_ARATH 1-aminocyclopropane-1-carboxylate oxidase 2 | 298 |
[VGL]: 5gj9_A_D
[VGL]: 5gj9_B_F
|
| 41 | OYE3_YEAST NADPH dehydrogenase 3 | 397 |
[NCA]: 5v4v_A_D
[NCA]: 5v4v_B_G
|
| 42 | TOXA_PSEAE EXOTOXIN A | 204 |
[NCA]: 1dma_A_C
[NCA]: 1dma_A_C
|
| 43 | RIP1_MOMCH Ribosome-inactivating protein momordin I | 246 |
[NCA]: 4yp2_A_C
[NCA]: 5cf9_A_C
|
| 44 | FKBP5_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP5 | 128 |
[NCA]: 6tx6_A_E
[NCA]: 6tx6_A_F
|
| 45 | A2I306_9CAUD Transcriptional regulator | 218 |
[A1U]: 7dwm_A_C
[A1U]: 7dwm_B_D
|
| 46 | R1AB_SARS2 Non-structural protein 3 | 167 |
[PZA]: 5rtm_A_C
[NCA]: 5ruc_A_C
|
| 47 | MALE_ECOLI:R4X5L7_SHIFL MBP-fused OspC3 | 794 |
[NCA]: 7wr3_A_I
[NCA]: 7wr3_B_L
|
| 48 | Q7NWF2_CHRVO Arginine ADP-riboxanase CopC | 422 |
[NCA]: 7xn5_B_E
[NCA]: 7xn6_B_E
|
| 49 | ALBU_HUMAN Albumin | 583 |
[PZA]: 8h0o_A_H
[PZA]: 8h0o_A_I
|
| 50 | Q41736_MAIZE Ferredoxin--NADP reductase | 309 |
[NCA]: 5vw4_A_D
[NCA]: 5vw5_A_D
[NCA]: 5vw9_A_D
|
| 51 | A0A0H2X5R2_XANC8 Pre-B cell enhancing factor related protein | 464 |
[NCA]: 7yqr_A_C
[NCA]: 7yqr_A_D
[NCA]: 7yqr_B_C
|
| 52 | A0A5T0UG45_CAMJU Ketol-acid reductoisomerase | 327 |
[NCA]: 8sxd_A_E
[NCA]: 8sxd_A_E
[NCA]: 8sxd_A_E
|
| 53 | S22AC_HUMAN Solute carrier family 22 member 12 | 515 |
[VGL]: 9b1m_A_C
[VGL]: 9b1n_A_C
[VGL]: 9b1o_A_C
|
| 54 | PPIA_HUMAN Peptidyl-prolyl cis-trans isomerase A | 165 |
[WM1]: 4n1p_A_B
[WM1]: 4n1p_A_C
[WM1]: 4n1p_A_D
|
| 55 | SIR2_HUMAN NAD-dependent protein deacetylase sirtuin-2 | 301 |
[NCA]: 4rmj_A_D
[NCA]: 6l71_A_C
[NCA]: 9vge_A_C
|
| 56 | BST1_HUMAN bone marrow stromal cell antigen 1 | 250 |
[NCA]: 1isi_A_E
[NCA]: 1isi_B_G
[NCA]: 1ism_A_E
[NCA]: 1ism_B_F
|
| 57 | HST2_YEAST NAD-dependent deacetylase HST2 | 291 |
[NCA]: 2od9_A_E
[NCA]: 2od9_A_E
[NCA]: 2qqg_A_E
[NCA]: 2qqg_A_E
|
| 58 | P71817_MYCTU HYPOTHETICAL PROTEIN Rv0760c | 133 |
[NCA]: 2a15_A_B
[NCA]: 2a15_A_B
[NCA]: 2z77_D_J
[NCA]: 2z77_D_J
|
| 59 | ARC3_CBDP MONO-ADP-RIBOSYLTRANSFERASE C3 | 208 |
[NCA]: 2c8a_A_E
[NCA]: 2c8a_B_G
[NCA]: 2c8a_C_I
[NCA]: 2c8a_D_K
|
| 60 | AROC_MYCTU Chorismate synthase | 392 |
[NCA]: 2qhf_A_Q
[NCA]: 2qhf_A_Q
[NCA]: 2qhf_A_Q
[NCA]: 2qhf_A_Q
|
| 61 | CD38_HUMAN ADP-ribosyl cyclase 1 | 252 |
[NCA]: 3dzg_A_D
[NCA]: 3dzg_B_F
[NCA]: 3rop_A_D
[NCA]: 3rop_B_F
|
| 62 | Q97PM2_STRPN nicotinamidase | 189 |
[NCA]: 3o94_A_E
[NCA]: 3o94_B_G
[NCA]: 3o94_C_I
[NCA]: 3o94_D_K
|
| 63 | RS1_MYCTU 30S ribosomal protein S1 | 161 |
[VGL]: 4nni_A_C
[VGL]: 4nni_A_D
[VGL]: 4nni_B_E
[VGL]: 4nni_B_F
|
| 64 | A0A0H6WEL7_VIBCL Transcriptional regulator LuxR family | 226 |
[A1U]: 6ide_A_E
[A1U]: 6ide_B_F
[A1U]: 6kju_A_C
[A1U]: 6kju_B_D
|
| 65 | PERL_BOVIN Lactoperoxidase | 595 |
[PZA]: 3r4x_A_U
[PZA]: 3r4x_A_V
[PZA]: 3r55_A_V
[PZA]: 3r55_A_W
|
| 66 | POLN_CHIKS Non-structural protein 3 | 163 |
[PZA]: 7h8m_A_M
[PZA]: 7h8m_B_Q
[PZA]: 7h8m_C_X
[PZA]: 7h8m_D_CA
|
| 67 | TOX1_BORPE Pertussis toxin subunit 1 | 180 |
[NCA]: 7skk_A_E
[NCA]: 7skk_B_H
[NCA]: 7skk_C_K
[NCA]: 7skk_D_P
|
| 68 | NNMT_HUMAN Nicotinamide N-methyltransferase | 259 |
[NCA]: 3rod_A_F
[NCA]: 3rod_B_H
[NCA]: 3rod_C_J
[NCA]: 3rod_D_L
|
| 69 | P53_HUMAN Cellular tumor antigen p53 | 197 |
[A1IIO]: 9g5h_A_C
[A1IIO]: 9g5h_A_D
[A1IIO]: 9g5h_B_O
[A1IIO]: 9g5h_B_Q
[A1IIO]: 9g5h_B_T
|
| 70 | TNKS2_HUMAN Tankyrase-2 | 208 |
[NCA]: 3u9h_A_F
[NCA]: 3u9h_B_L
[NCA]: 4hyf_A_D
[NCA]: 4hyf_B_G
[NCA]: 4hyf_C_J
|
| 71 | D0VWZ1_9MICC Amidase | 262 |
[NCA]: 5ny7_A_C
[NCA]: 5ny7_A_C
[NCA]: 5ny7_A_D
[NCA]: 5ny7_A_D
[NCA]: 5ny7_A_E
[NCA]: 5ny7_A_E
|
| 72 | EST2C_MOUSE Acylcarnitine hydrolase | 516 |
[NCA]: 8axc_A_F
[NCA]: 8axc_A_G
[NCA]: 8axc_B_I
[NCA]: 8axc_B_J
[NCA]: 8axc_C_M
[NCA]: 8axc_D_O
|
| 73 | NPD2_ARCFU NAD-dependent deacetylase 2 | 252 |
[NCA]: 1yc2_A_K
[NCA]: 1yc2_B_V
[NCA]: 1yc2_C_V
[NCA]: 1yc2_D_KA
[NCA]: 1yc2_D_KA
[NCA]: 1yc2_E_PA
[NCA]: 1yc2_E_QA
|
| 74 | SIR6_HUMAN NAD-dependent protein deacetylase sirtuin-6 | 288 |
[NCA]: 6xv6_A_I
[NCA]: 6xv6_B_P
[NCA]: 6xv6_C_BA
[NCA]: 6xv6_D_HA
[NCA]: 6xv6_E_PA
[NCA]: 6xv6_F_XA
[NCA]: 8ake_A_E
[NCA]: 8ake_B_N
|
| 75 | PAND_MYCTU Aspartate 1-decarboxylase beta chain | 24 |
[VGL]: 6oyy_A_N
[VGL]: 6oyy_A_N
[VGL]: 6oyy_C_M
[VGL]: 6oyy_C_M
[VGL]: 6oyy_E_Q
[VGL]: 6oyy_G_R
[VGL]: 6oyy_I_P
[VGL]: 6oyy_K_O
|
| 76 | PAND_MYCTU Aspartate 1-decarboxylase alpha chain | 91 |
[VGL]: 6oyy_B_M
[VGL]: 6oyy_B_M
[VGL]: 6oyy_B_N
[VGL]: 6oyy_B_N
[VGL]: 6oyy_D_M
[VGL]: 6oyy_D_M
[VGL]: 6oyy_D_N
[VGL]: 6oyy_D_N
[VGL]: 6oyy_F_O
[VGL]: 6oyy_F_Q
[VGL]: 6oyy_H_P
[VGL]: 6oyy_H_R
[VGL]: 6oyy_J_P
[VGL]: 6oyy_J_Q
[VGL]: 6oyy_L_O
[VGL]: 6oyy_L_R
|
| 77 | NADA_APLCA ADP-ribosyl cyclase | 251 |
[NCA]: 1r15_A_J
[NCA]: 1r15_A_K
[NCA]: 1r15_B_M
[NCA]: 1r15_B_N
[NCA]: 1r15_C_P
[NCA]: 1r15_C_Q
[NCA]: 1r15_D_S
[NCA]: 1r15_D_T
[NCA]: 1r15_E_V
[NCA]: 1r15_E_W
[NCA]: 1r15_F_Y
[NCA]: 1r15_F_Z
[NCA]: 1r15_G_BA
[NCA]: 1r15_G_CA
[NCA]: 1r15_H_EA
[NCA]: 1r15_H_FA
[NCA]: 3i9j_B_E
|
| 78 | NAMPT_HUMAN Nicotinamide phosphoribosyltransferase | 466 |
[NCA]: 2e5d_A_C
[NCA]: 2e5d_A_D
[NCA]: 2e5d_B_C
[NCA]: 2e5d_B_D
[NCA]: 8dsc_A_C
[NCA]: 8dsc_A_J
[NCA]: 8dsc_B_C
[NCA]: 8dsc_B_J
[NCA]: 8dsd_A_C
[NCA]: 8dsd_A_I
[NCA]: 8dsd_B_C
[NCA]: 8dsd_B_I
[NCA]: 8dse_A_C
[NCA]: 8dse_A_I
[NCA]: 8dse_B_C
[NCA]: 8dse_B_I
[NCA]: 8dsi_A_H
[NCA]: 8dsi_A_C
[NCA]: 8dsi_B_H
[NCA]: 8dsi_B_C
[NCA]: 8f7l_A_C
[NCA]: 8f7l_A_G
[NCA]: 8f7l_B_C
[NCA]: 8f7l_B_G
[NCA]: 8tm7_A_E
[NCA]: 8tm7_A_K
[NCA]: 8tm7_B_E
[NCA]: 8tm7_B_K
|