Receptor
PDB id Resolution Class Description Source Keywords
3NRR 1.8 Å EC: 2.1.1.45 CO-CRYSTAL STRUCTURE OF DIHYDROFOLATE REDUCTASE-THYMIDYLATE FROM BABESIA BOVIS WITH DUMP, RALTITREXED AND NADP BABESIA BOVIS STRUCTURAL GENOMICS SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE SSGCID NIAID DIHYDROFOLATE REDUCTASETHYMIDYLATE SYNTHASE DHFR TS THYA OXIDOREDUCTASE METHYLTRANSFERASE BABESIOSIS DUMP NADP RALTITREXED TOMTRANSFERASE
Ref.: INHIBITOR-BOUND COMPLEXES OF DIHYDROFOLATE REDUCTASE-THYMIDYLATE SYNTHASE FROM BABESIA BOVIS. ACTA CRYSTALLOGR.,SECT.F V. 67 1070 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:513;
B:514;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
D16 A:520;
A:530;
B:520;
B:530;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
458.488 C21 H22 N4 O6 S CC1=N...
EDO A:514;
A:531;
A:532;
A:533;
A:534;
A:535;
A:536;
A:537;
B:532;
B:533;
B:534;
B:537;
B:539;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
GOL A:540;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NAP A:515;
B:515;
Valid;
Valid;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
PO4 B:513;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
UMP A:525;
B:525;
Valid;
Valid;
none;
none;
submit data
308.182 C9 H13 N2 O8 P C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3NRR 1.8 Å EC: 2.1.1.45 CO-CRYSTAL STRUCTURE OF DIHYDROFOLATE REDUCTASE-THYMIDYLATE FROM BABESIA BOVIS WITH DUMP, RALTITREXED AND NADP BABESIA BOVIS STRUCTURAL GENOMICS SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE SSGCID NIAID DIHYDROFOLATE REDUCTASETHYMIDYLATE SYNTHASE DHFR TS THYA OXIDOREDUCTASE METHYLTRANSFERASE BABESIOSIS DUMP NADP RALTITREXED TOMTRANSFERASE
Ref.: INHIBITOR-BOUND COMPLEXES OF DIHYDROFOLATE REDUCTASE-THYMIDYLATE SYNTHASE FROM BABESIA BOVIS. ACTA CRYSTALLOGR.,SECT.F V. 67 1070 2011
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 3KJR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 3K2H - LYA C20 H21 N5 O6 c1cc(ccc1C....
3 3NRR - D16 C21 H22 N4 O6 S CC1=NC(=O)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 3KJR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 3K2H - LYA C20 H21 N5 O6 c1cc(ccc1C....
3 3NRR - D16 C21 H22 N4 O6 S CC1=NC(=O)....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3KJR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 3K2H - LYA C20 H21 N5 O6 c1cc(ccc1C....
3 3NRR - D16 C21 H22 N4 O6 S CC1=NC(=O)....
4 3KJS Ki = 1.3 nM DQ1 C22 H27 N5 O4 CCOC(=O)CC....
5 2H2Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: D16; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 D16 1 1
2 CB3 0.422414 0.753425
Ligand no: 2; Ligand: NAP; Similar ligands found: 127
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NAD IBO 0.688 0.921053
10 NHD 0.68254 0.958904
11 NJP 0.661417 0.972973
12 NAJ PYZ 0.659091 0.898734
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 NXX 0.619048 0.959459
16 ZID 0.605839 0.972603
17 NAQ 0.59854 0.922078
18 ATR 0.59292 0.917808
19 NAE 0.591241 0.946667
20 NDE 0.58042 0.986301
21 A22 0.571429 0.958904
22 AMP NAD 0.571429 0.933333
23 NAJ 0.567164 0.986111
24 A2R 0.563025 0.932432
25 NDC 0.561644 0.922078
26 NA7 0.552846 0.907895
27 ODP 0.551471 0.935065
28 A2P 0.539823 0.930556
29 8ID 0.537313 0.910256
30 NAD BBN 0.525974 0.865854
31 NPW 0.525547 0.8875
32 CNA 0.521739 0.959459
33 NZQ 0.521739 0.910256
34 NAD CJ3 0.519231 0.835294
35 NDP 0.514493 0.922078
36 PO4 PO4 A A A A PO4 0.503937 0.930556
37 DG1 0.503401 0.922078
38 1DG 0.503401 0.922078
39 NAD TDB 0.5 0.696078
40 TXP 0.5 0.922078
41 NMN AMP PO4 0.492958 0.921053
42 XNP 0.492958 0.875
43 25L 0.492308 0.958904
44 25A 0.492063 0.972222
45 NAD NDT 0.490909 0.747368
46 NMN 0.486726 0.888889
47 NGD 0.485714 0.935065
48 2AM 0.477876 0.891892
49 ADP 0.458333 0.945205
50 PAP 0.451613 0.931507
51 ADP MG 0.45082 0.906667
52 BEF ADP 0.447154 0.883117
53 ADP BEF 0.447154 0.883117
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 ADP PO3 0.44 0.944444
57 SAP 0.44 0.896104
58 AGS 0.44 0.896104
59 M33 0.439024 0.906667
60 AR6 AR6 0.438849 0.945205
61 BA3 0.438017 0.945205
62 ATP MG 0.436508 0.906667
63 ADP BMA 0.43609 0.92
64 OAD 0.43609 0.92
65 ATP 0.435484 0.945205
66 OOB 0.435115 0.958904
67 B4P 0.434426 0.945205
68 AP5 0.434426 0.945205
69 GAP 0.433071 0.92
70 0WD 0.432432 0.922078
71 5FA 0.432 0.945205
72 2A5 0.432 0.87013
73 AQP 0.432 0.945205
74 00A 0.428571 0.909091
75 CA0 0.427419 0.92
76 ALF ADP 0.426357 0.871795
77 ADP ALF 0.426357 0.871795
78 ACP 0.424 0.92
79 NAJ PZO 0.423841 0.897436
80 9SN 0.423358 0.897436
81 VO4 ADP 0.423077 0.932432
82 ANP MG 0.423077 0.896104
83 ADP VO4 0.423077 0.932432
84 WAQ 0.422222 0.884615
85 ACQ 0.421875 0.92
86 V3L 0.421875 0.945205
87 ADQ 0.421053 0.92
88 AR6 0.420635 0.918919
89 APR 0.420635 0.918919
90 ATP A A A 0.42029 0.958333
91 CO7 0.419753 0.786517
92 1ZZ 0.419118 0.841463
93 3OD 0.419118 0.92
94 DLL 0.41791 0.958904
95 AD9 0.417323 0.92
96 NAX 0.416667 0.875
97 OVE 0.416667 0.857143
98 MYR AMP 0.416058 0.841463
99 AV2 0.415385 0.868421
100 A3P 0.414634 0.944444
101 NNR 0.414414 0.72973
102 ALF ADP 3PG 0.413793 0.8625
103 OMR 0.413793 0.831325
104 LA8 ALF 3PG 0.413793 0.8625
105 ANP 0.410853 0.92
106 A1R 0.410448 0.860759
107 ABM 0.409836 0.893333
108 AMP 0.408333 0.944444
109 A 0.408333 0.944444
110 SON 0.408 0.933333
111 PPS 0.407692 0.829268
112 5AL 0.407692 0.932432
113 TYR AMP 0.407143 0.933333
114 NAI 0.406897 0.909091
115 7D3 0.406504 0.857143
116 DAL AMP 0.406015 0.932432
117 ADX 0.404762 0.829268
118 ATF 0.40458 0.907895
119 3UK 0.404412 0.945946
120 AMP DBH 0.404255 0.894737
121 139 0.402685 0.875
122 AMP MG 0.401639 0.893333
123 50T 0.401575 0.906667
124 SRP 0.401515 0.907895
125 A A 0.40146 0.972222
126 FA5 0.4 0.933333
127 3AM 0.4 0.90411
Ligand no: 3; Ligand: UMP; Similar ligands found: 53
No: Ligand ECFP6 Tc MDL keys Tc
1 UMP 1 1
2 DU 1 1
3 DUD 0.8 0.985075
4 UC5 0.772727 0.970588
5 DUT 0.753623 0.985075
6 DUN 0.75 0.956522
7 DUP 0.742857 0.956522
8 DUS 0.692308 0.853333
9 DUT MG 0.684932 0.914286
10 DUR 0.683333 0.852941
11 UMP AF3 PO4 0.675676 0.876712
12 DDN 0.632353 1
13 UFP 0.591549 0.929577
14 BRU 0.583333 0.929577
15 5HU 0.583333 0.942857
16 TMP 0.583333 0.956522
17 UM3 0.57971 0.955224
18 5IU 0.575342 0.929577
19 DCM 0.561644 0.928571
20 DC 0.561644 0.928571
21 BVP 0.531646 0.942857
22 DU DU DU DU BRU DU DU 0.53125 0.864865
23 U5P 0.527778 0.911765
24 DDU 0.523077 0.753623
25 UMC 0.520548 0.941176
26 QBT 0.493333 0.927536
27 DUA 0.487805 0.783784
28 DU3 0.487805 0.780822
29 DU4 0.47619 0.76
30 TYD 0.469136 0.942857
31 YYY 0.451219 0.915493
32 UDP 0.45 0.898551
33 TTP 0.447059 0.942857
34 8OG 0.435294 0.835443
35 UA3 0.434211 0.897059
36 U3P 0.434211 0.897059
37 U2P 0.434211 0.884058
38 UTP 0.433735 0.898551
39 44P 0.43038 0.914286
40 DCP 0.430233 0.915493
41 DUX 0.411765 0.756757
42 2KH 0.411765 0.873239
43 UMF 0.410256 0.84507
44 139 0.409091 0.8
45 UPU 0.409091 0.871429
46 U 0.408451 0.771429
47 URI 0.408451 0.771429
48 TBD 0.406977 0.90411
49 PUA 0.405172 0.833333
50 UNP 0.402299 0.873239
51 UDX 0.4 0.873239
52 UAD 0.4 0.873239
53 PUP 0.4 0.955882
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3NRR; Ligand: NAP; Similar sites found: 61
This union binding pocket(no: 1) in the query (biounit: 3nrr.bio1) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5IRN ADP 0.02314 0.41036 1.16505
2 4PPF FLC 0.03029 0.43353 1.42857
3 2IYF UDP 0.01671 0.43232 1.44578
4 2B6N ALA PRO THR 0.01649 0.41812 2.15827
5 1LL2 UPG 0.01821 0.40355 2.4024
6 5AJP UDP 0.02008 0.4134 2.52427
7 2VZ6 FEF 0.02038 0.41993 2.8754
8 4RW3 PLM 0.0384 0.43218 2.98013
9 1J78 OLA 0.01201 0.43857 3.05677
10 5TME UDP 0.01395 0.43236 3.21199
11 5FJJ MAN 0.03033 0.40147 3.68932
12 1T9D P22 0.03484 0.41895 3.8835
13 1TV5 N8E 0.03813 0.41676 4.51467
14 4HA9 NDP 0.000000186 0.45361 4.81928
15 2QV7 ADP 0.02681 0.40718 5.04451
16 4OAS 2SW 0.03376 0.4053 5.20833
17 3SJK LYS PRO VAL LEU ARG THR ALA 0.0459 0.41235 5.26316
18 1M2Z BOG 0.003311 0.5147 5.44747
19 4UCC ZKW 0.04064 0.40268 6.00858
20 2F2U M77 0.01701 0.42782 6.21891
21 2NUN ADP 0.03567 0.41445 6.50155
22 5CHR 4NC 0.03309 0.41252 6.56934
23 5LX9 OLB 0.03342 0.40552 7.04225
24 4WZ6 ATP 0.04348 0.41563 7.58621
25 4LWU 20U 0.03979 0.40166 8.23529
26 5HCF BGC 0.03564 0.40862 8.85609
27 3B6C SDN 0.03694 0.41752 8.97436
28 1MVN FMN 0.004024 0.42415 9.09091
29 5T96 79J 0.02634 0.4263 9.64912
30 4RL4 PPV 0.04332 0.42185 9.90566
31 3NHB ADP 0.03459 0.42122 11.1111
32 2YVK MRU 0.03151 0.40073 11.4973
33 1JUV NDP 0.00000003776 0.49009 13.9896
34 2CB8 MYA 0.03183 0.42381 14.9425
35 1GXU 2HP 0.0328 0.43487 18.6813
36 2CIG 1DG 0.000000000000003553 0.78634 21.3836
37 1D1G NDP 0.000000001341 0.5149 27.381
38 1D1G MTX 0.00000005123 0.40928 27.381
39 3RG9 WRA 0.00000000000003231 0.731 28.3333
40 3RG9 NDP 0.0000000000000423 0.70782 28.3333
41 3EEL 53T 0.00000000000004707 0.76263 34.8018
42 4KM2 ATR 0.00000000005915 0.67419 39.1061
43 4KM2 TOP 0.00000000004396 0.67282 39.1061
44 3DFR NDP 0.000000000002263 0.81149 39.5062
45 3DFR MTX 0.00000001888 0.72863 39.5062
46 1AOE NDP 0.00000000001246 0.68595 40.1042
47 1AOE GW3 0.00000000001246 0.65566 40.1042
48 3IX9 NDP 0.00000000001034 0.77488 40.5263
49 3IX9 MTX 0.00000002356 0.69501 40.5263
50 2FZH DH1 0.00000000000001066 0.76502 41.2621
51 2BL9 NDP 0.000000000000002554 0.8379 42.437
52 2BL9 CP6 0.000000000000002554 0.75212 42.437
53 4DP3 MMV 7.108e-17 0.84806 43.6893
54 4DP3 NDP 7.108e-17 0.82023 43.6893
55 3IA4 NDP 0.00000000000008571 0.82359 46.2963
56 3IA4 MTX 0.000000005634 0.7447 46.2963
57 4ELG 52J 0.0000000004721 0.73833 46.988
58 4ELG 52I 0.00000000009564 0.72699 46.988
59 4M7V RAR 0.00000000000003653 0.75503 48
60 4M7V NAP 0.000000000004974 0.62042 48
61 5DXV NAP 0.0000000002974 0.51257 48.0769
Pocket No.: 2; Query (leader) PDB : 3NRR; Ligand: UMP; Similar sites found: 13
This union binding pocket(no: 2) in the query (biounit: 3nrr.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZGE ASP 0.01218 0.41283 2.52427
2 4RW3 SHV 0.0249 0.43072 2.98013
3 3TDC 0EU 0.02236 0.40907 3.1068
4 3OBT SLB 0.005556 0.44431 3.45622
5 1IH7 GMP 0.02268 0.41051 3.68932
6 4XH0 ADP 0.03933 0.40376 4.96278
7 2MSB NAG BMA MAN MAN MAN MAN MAN 0.01482 0.40047 6.08696
8 4ONT SIA GAL BGC 0.03337 0.4098 7.75194
9 4URN NOV 0.03933 0.40192 8.44444
10 1PZM 5GP 0.009845 0.42924 8.53081
11 1MZV AMP 0.02773 0.40216 9.3617
12 4H2W 5GP 0.01275 0.40458 13.5922
13 5B6D C5P 0.000001001 0.59982 16
Pocket No.: 3; Query (leader) PDB : 3NRR; Ligand: D16; Similar sites found: 76
This union binding pocket(no: 3) in the query (biounit: 3nrr.bio1) has 47 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4PPF FLC 0.033 0.4348 1.42857
2 2IYF UDP 0.02381 0.42728 1.44578
3 5UC9 MYR 0.02838 0.42311 2.21239
4 5EHR 5OD 0.04365 0.40592 2.3301
5 1LL2 UPG 0.01884 0.40621 2.4024
6 4UP4 NDG 0.0345 0.41564 2.49377
7 4UP4 NAG 0.0345 0.41564 2.49377
8 5AJP UDP 0.01584 0.42188 2.52427
9 5JZJ AN2 0.0353 0.40444 2.6936
10 2VZ6 FEF 0.02185 0.42169 2.8754
11 2D7I UDP 0.02804 0.41602 2.91262
12 1J78 OLA 0.008389 0.47203 3.05677
13 5TME UDP 0.01814 0.4297 3.21199
14 2X1L ADN 0.03044 0.41083 3.49515
15 3OF1 CMP 0.02536 0.42193 3.65854
16 1T9D P22 0.03531 0.42182 3.8835
17 3WCS MAN NAG 0.01606 0.44102 3.93701
18 3WCS MAN NAG GAL 0.02866 0.41909 3.93701
19 4CQK PIO 0.04544 0.41621 4.25532
20 5LJB RTL 0.02769 0.40109 4.44444
21 1TV5 N8E 0.03549 0.4217 4.51467
22 4HA9 NDP 0.0000001716 0.43656 4.81928
23 5FQK 6NT 0.02881 0.42641 4.83271
24 2QV7 ADP 0.02913 0.40864 5.04451
25 4I9A NCN 0.02343 0.41028 5.20833
26 4OAS 2SW 0.03651 0.40677 5.20833
27 3SJK LYS PRO VAL LEU ARG THR ALA 0.04826 0.41416 5.26316
28 1M2Z BOG 0.004243 0.50882 5.44747
29 1V0O INR 0.0333 0.40277 5.55556
30 3B0P FMN 0.02295 0.41383 6
31 4UCC ZKW 0.0374 0.41069 6.00858
32 2F2U M77 0.03515 0.41433 6.21891
33 2NUN ADP 0.04471 0.41224 6.50155
34 5CHR 4NC 0.008312 0.44771 6.56934
35 5LX9 OLB 0.02978 0.41132 7.04225
36 1G2O IMH 0.03458 0.40489 7.46269
37 4LWU 20U 0.04164 0.40383 8.23529
38 4YJK URA 0.03685 0.41671 8.33333
39 5HCF BGC 0.03953 0.40575 8.85609
40 3B6C SDN 0.008981 0.45508 8.97436
41 1MVN FMN 0.005987 0.42032 9.09091
42 3GFS FMN 0.03762 0.40932 9.77011
43 4RL4 PPV 0.04899 0.42181 9.90566
44 4UEC MGT 0.04846 0.4091 10.2564
45 3NHB ADP 0.04146 0.41982 11.1111
46 2YVK MRU 0.03035 0.40475 11.4973
47 4B9K TG0 0.04798 0.41054 12.3711
48 3GXW SIN 0.03697 0.41598 13.5922
49 1T0S BML 0.04366 0.42511 13.9535
50 1JUV NDP 0.00000006292 0.46538 13.9896
51 1GXU 2HP 0.04182 0.43039 18.6813
52 2CIG 1DG 0.000000000000001554 0.75872 21.3836
53 1D1G NDP 0.000000001482 0.49208 27.381
54 3RG9 WRA 0.00000000000001121 0.70874 28.3333
55 3RG9 NDP 0.0000000000000534 0.66993 28.3333
56 3EEL 53T 0.00000000000000755 0.79936 34.8018
57 4KM2 TOP 0.000000000005714 0.71211 39.1061
58 4KM2 ATR 0.0000000000241 0.69596 39.1061
59 3DFR NDP 0.000000000002342 0.81928 39.5062
60 3DFR MTX 0.00000003537 0.72096 39.5062
61 1AOE NDP 0.000000000003789 0.71214 40.1042
62 1AOE GW3 0.000000000003789 0.64388 40.1042
63 3IX9 NDP 0.000000000009321 0.78486 40.5263
64 3IX9 MTX 0.00000000986 0.71973 40.5263
65 2FZH DH1 0.00000000000000544 0.73789 41.2621
66 2BL9 NDP 0.000000000000003553 0.84252 42.437
67 2BL9 CP6 0.000000000000003553 0.7099 42.437
68 4DP3 NDP 4.67e-17 0.84377 43.6893
69 4DP3 MMV 4.67e-17 0.81713 43.6893
70 3IA4 NDP 0.00000000000009126 0.83167 46.2963
71 3IA4 MTX 0.000000002266 0.77137 46.2963
72 4ELG 52J 0.0000000008176 0.73484 46.988
73 4ELG 52I 0.0000000001495 0.72657 46.988
74 4M7V RAR 0.0000000000000423 0.72032 48
75 4M7V NAP 0.000000000008721 0.58631 48
76 5DXV NAP 0.0000000003141 0.48884 48.0769
Pocket No.: 4; Query (leader) PDB : 3NRR; Ligand: D16; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3nrr.bio1) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3NRR; Ligand: D16; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3nrr.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3NRR; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3nrr.bio1) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3NRR; Ligand: D16; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3nrr.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3NRR; Ligand: UMP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3nrr.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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