Receptor
PDB id Resolution Class Description Source Keywords
3KJS 2.5 Å EC: 1.5.1.3 CRYSTAL STRUCTURE OF T. CRUZI DHFR-TS WITH 3 HIGH AFFINITY D INHIBITORS: DQ1 INHIBITOR COMPLEX TRYPANOSOMA CRUZI OXIDOREDUCTASE TRANSFERASE OXIDOREDUCTASETRANSFERASE
Ref.: SYNTHESIS AND CHARACTERIZATION OF POTENT INHIBITORS TRYPANOSOMA CRUZI DIHYDROFOLATE REDUCTASE. BIOORG.MED.CHEM. V. 18 4056 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DQ1 A:602;
B:602;
C:602;
D:602;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 1.3 nM
425.481 C22 H27 N5 O4 CCOC(...
EDO A:901;
A:902;
A:906;
A:907;
B:904;
B:905;
B:912;
C:909;
C:913;
D:903;
D:908;
D:910;
D:911;
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)...
NAP A:702;
B:702;
C:702;
D:702;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
SO4 A:701;
B:601;
B:701;
C:701;
C:801;
D:522;
D:601;
D:701;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KJS 2.5 Å EC: 1.5.1.3 CRYSTAL STRUCTURE OF T. CRUZI DHFR-TS WITH 3 HIGH AFFINITY D INHIBITORS: DQ1 INHIBITOR COMPLEX TRYPANOSOMA CRUZI OXIDOREDUCTASE TRANSFERASE OXIDOREDUCTASETRANSFERASE
Ref.: SYNTHESIS AND CHARACTERIZATION OF POTENT INHIBITORS TRYPANOSOMA CRUZI DIHYDROFOLATE REDUCTASE. BIOORG.MED.CHEM. V. 18 4056 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 3KJS Ki = 1.3 nM DQ1 C22 H27 N5 O4 CCOC(=O)CC....
2 2H2Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3KJS Ki = 1.3 nM DQ1 C22 H27 N5 O4 CCOC(=O)CC....
2 2H2Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
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: DQ1; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DQ1 1 1
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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KJS; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3kjs.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3KJS; Ligand: DQ1; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3kjs.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3KJS; Ligand: NAP; Similar sites found: 66
This union binding pocket(no: 3) in the query (biounit: 3kjs.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MRP GSH 0.01583 0.42816 1.15163
2 4XFR CIT 0.01504 0.4237 1.40515
3 4OKD GLC GLC GLC 0.03563 0.40416 1.53551
4 2NUN ADP 0.02469 0.40985 1.54799
5 4WOV 3SM 0.01919 0.41153 1.57729
6 1GOJ ADP 0.0122 0.43775 1.69014
7 4WZ6 ATP 0.03709 0.40639 1.72414
8 1T9D P22 0.005779 0.44751 1.91939
9 2XT3 ADP 0.02652 0.41634 2.03488
10 2IYF UDP 0.009137 0.43224 2.16867
11 2ZFI ADP 0.02497 0.40572 2.18579
12 5T96 79J 0.04616 0.40137 2.63158
13 2C04 GCP 0.005607 0.42234 2.6936
14 1LVW TYD 0.01668 0.41462 2.71186
15 3WYA GDP 0.02605 0.40479 2.76498
16 3W5J GDP 0.03436 0.40629 2.94118
17 3B6C SDN 0.03087 0.40879 2.99145
18 2EUG URA 0.01451 0.43417 3.05677
19 2AWN ADP 0.01567 0.42989 3.41207
20 1G6H ADP 0.02941 0.41457 3.50195
21 4HA9 NDP 0.00000003579 0.55261 3.61446
22 5TME UDP 0.01168 0.42245 3.64026
23 1T10 F6P 0.04137 0.40333 3.64683
24 3B5J 12D 0.03011 0.40937 3.7037
25 2VOH CIT 0.03908 0.40182 3.82166
26 2NCD ADP 0.04463 0.40252 4.04762
27 3VGL ANP 0.009563 0.41514 4.04984
28 5N53 8NB 0.03069 0.41029 4.10256
29 5HWK BEZ 0.006103 0.44767 4.16667
30 1JJ7 ADP 0.04357 0.40677 4.23077
31 1L5Y BEF 0.03716 0.41099 4.51613
32 5HTX ADP 0.0313 0.40073 4.55581
33 5FJJ MAN 0.01884 0.43103 4.60653
34 1F6D UDP 0.02786 0.4033 4.78723
35 4PPF FLC 0.02976 0.41726 4.85714
36 2WIC GNP 0.0256 0.40156 4.86891
37 1RZ1 NAD 0.04437 0.40597 4.96894
38 4JGT PYR 0.02537 0.42205 5.01672
39 1HE1 AF3 0.04054 0.40363 5.18518
40 4R2I ANP 0.03769 0.40413 5.2381
41 2QV7 ADP 0.01199 0.41051 5.34125
42 5AHO TLA 0.004169 0.45279 5.35714
43 1YAG ATP 0.009931 0.40348 5.6
44 2YVK MRU 0.002535 0.4382 5.88235
45 3ENV ABF 0.01803 0.40911 5.95745
46 2XRH NIO 0.0242 0.41592 6
47 4RL4 PPV 0.04805 0.40796 6.13208
48 2W58 ADP 0.04905 0.40301 6.43564
49 2ACV UDP 0.01629 0.40766 7.34341
50 2W68 SIA GAL BGC 0.03251 0.40792 7.69231
51 3NHB ADP 0.0278 0.41337 7.84314
52 1LL2 UPG 0.002901 0.42459 8.70871
53 4D4U FUC GAL NAG 0.01843 0.41646 9.20635
54 2V51 ATP 0.01019 0.40095 9.375
55 2X1E X1E 0.01793 0.42887 9.52381
56 3JUC PCA 0.01485 0.42257 9.80392
57 3U4L ATP 0.009279 0.40272 10
58 4YJK URA 0.02284 0.41799 10.3175
59 2CB8 MYA 0.0434 0.40365 10.3448
60 5GOE GDP 0.01176 0.41449 11.3744
61 2OBM ADP 0.03189 0.4088 11.5274
62 3GXW SIN 0.006202 0.42281 15.534
63 2V5K OXM 0.03303 0.41352 17.0732
64 5E5U MLI 0.006266 0.45354 17.0854
65 4EIL NDP 0.0000000000004984 0.78466 41.0749
66 5DXV NAP 0.0000000002008 0.62488 46.7949
Pocket No.: 4; Query (leader) PDB : 3KJS; Ligand: DQ1; Similar sites found: 68
This union binding pocket(no: 4) in the query (biounit: 3kjs.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MRP GSH 0.0243 0.42816 1.15163
2 4IP7 FBP 0.02767 0.40476 1.34357
3 4XFR CIT 0.0238 0.4237 1.40515
4 2NUN ADP 0.04032 0.40985 1.54799
5 4WOV 3SM 0.02956 0.41338 1.57729
6 1GOJ ADP 0.01944 0.43775 1.69014
7 3C7A NAD 0.01398 0.42655 1.73267
8 1T9D P22 0.009841 0.44751 1.91939
9 3ITJ CIT 0.0387 0.4262 2.07101
10 2IYF UDP 0.01551 0.43224 2.16867
11 2ZFI ADP 0.0352 0.40938 2.18579
12 3E3U NVC 0.03735 0.40136 2.53807
13 2C04 GCP 0.02267 0.40591 2.6936
14 5M0T AKG 0.0452 0.40945 2.72109
15 1S7N COA 0.01667 0.4035 2.74725
16 3WYA GDP 0.04295 0.40479 2.76498
17 5AJP UDP 0.02931 0.40352 2.8021
18 3B6C SDN 0.03577 0.41659 2.99145
19 2FFU UDP 0.02723 0.40206 3.19361
20 3VYW SAM 0.01745 0.40259 3.24675
21 2WET TRP 0.04093 0.4059 3.32681
22 2AWN ADP 0.03098 0.41875 3.41207
23 1G6H ADP 0.04541 0.41457 3.50195
24 4HA9 NDP 0.0000001129 0.46552 3.61446
25 5TME UDP 0.01989 0.42245 3.64026
26 3B5J 12D 0.04584 0.41058 3.7037
27 1B74 DGN 0.02247 0.42749 3.93701
28 3VGL ANP 0.01703 0.41514 4.04984
29 5N53 8NB 0.0485 0.41029 4.10256
30 5HWK BEZ 0.01009 0.44767 4.16667
31 1JJ7 ADP 0.04387 0.41476 4.23077
32 4UCC ZKW 0.01354 0.44145 4.29185
33 5FJJ MAN 0.02745 0.43103 4.60653
34 5CQG 55C 0.04733 0.40821 4.60653
35 1DKF OLA 0.02276 0.41222 4.72103
36 1F6D UDP 0.04324 0.40463 4.78723
37 2WIC GNP 0.04272 0.40156 4.86891
38 2WE0 UMP 0.03017 0.41292 4.8951
39 4JGT PYR 0.03888 0.42205 5.01672
40 2QV7 ADP 0.02115 0.41051 5.34125
41 5AHO TLA 0.006777 0.45279 5.35714
42 2YVK MRU 0.004985 0.43748 5.88235
43 3KO0 TFP 0.02051 0.43018 5.94059
44 3ENV ABF 0.03054 0.40911 5.95745
45 2XRH NIO 0.03764 0.41592 6
46 5EXA 5SO 0.02982 0.41695 6.08696
47 4B2D FBP 0.03166 0.40187 6.33397
48 1MVN FMN 0.007303 0.4111 7.17703
49 2ACV UDP 0.02804 0.40766 7.34341
50 3NHB ADP 0.04195 0.41456 7.84314
51 2DVZ GLU 0.02888 0.41392 7.96178
52 1LL2 UPG 0.005696 0.42459 8.70871
53 2V51 ATP 0.01897 0.40095 9.375
54 2X1E X1E 0.02782 0.42887 9.52381
55 3JUC PCA 0.02351 0.42257 9.80392
56 4YJK URA 0.0356 0.41799 10.3175
57 5GOE GDP 0.02051 0.41449 11.3744
58 2OBM ADP 0.01931 0.43725 11.5274
59 3I7V ATP 0.04173 0.41436 11.9403
60 4B1V LAB 0.03768 0.4078 12.5
61 3GFS FMN 0.02745 0.40812 12.6437
62 4BKS X6C 0.04939 0.41036 14.4231
63 3GXW SIN 0.009324 0.42281 15.534
64 5E5U MLI 0.009588 0.45354 17.0854
65 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.0443 0.42548 18.7075
66 4EIL NDP 0.000000000002864 0.78466 41.0749
67 4EIL FOL 0.00000003093 0.70432 41.0749
68 5DXV NAP 0.000000000782 0.51497 46.7949
Pocket No.: 5; Query (leader) PDB : 3KJS; Ligand: DQ1; Similar sites found: 23
This union binding pocket(no: 5) in the query (biounit: 3kjs.bio2) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5F7J ADE 0.01756 0.42802 1.25
2 4WZ6 ATP 0.04171 0.40812 1.72414
3 2XT3 ADP 0.03355 0.4112 2.03488
4 3TDC 0EU 0.003445 0.4492 2.11132
5 3SHR CMP 0.02287 0.41231 2.34114
6 2FKA BEF 0.02145 0.41056 3.10078
7 1T10 F6P 0.02521 0.4203 3.64683
8 3LRE ADP 0.0151 0.43197 3.94366
9 2GND MAN 0.0275 0.41935 4.36508
10 1L5Y BEF 0.02738 0.41805 4.51613
11 4PPF FLC 0.03092 0.42676 4.85714
12 2J5V PCA 0.03366 0.43004 5.17711
13 4R2I ANP 0.04786 0.40294 5.2381
14 1VBO MAN 0.02405 0.41461 5.36913
15 4IF4 BEF 0.02305 0.42505 5.76923
16 5XNA SHV 0.04013 0.4115 5.7971
17 4XDA RIB 0.02522 0.41012 5.82524
18 2BCG GER 0.04408 0.4011 6.31068
19 2W68 SIA GAL BGC 0.02411 0.42821 7.69231
20 4D4U FUC GAL NAG 0.03327 0.41427 9.20635
21 2OG2 MLI 0.02686 0.41033 13.3705
22 4W9F 3JU 0.04738 0.40318 14.4231
23 2V5K OXM 0.03464 0.41842 17.0732
Pocket No.: 6; Query (leader) PDB : 3KJS; Ligand: NAP; Similar sites found: 60
This union binding pocket(no: 6) in the query (biounit: 3kjs.bio2) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1BZL FAD 0.03053 0.40386 1.23457
2 5F7J ADE 0.01057 0.43566 1.25
3 5C03 AGS 0.01011 0.41054 1.46199
4 1TV5 N8E 0.03173 0.41937 1.58014
5 3ITJ CIT 0.01197 0.43117 2.07101
6 3TDC 0EU 0.002895 0.4492 2.11132
7 2IVD ACJ 0.01451 0.41378 2.30126
8 5MPQ BLG 0.02385 0.40308 2.30326
9 4UP4 NDG 0.02932 0.40484 2.49377
10 3KYF 5GP 5GP 0.002234 0.45863 2.5974
11 5LMK 6ZK 0.005489 0.43042 3.10078
12 2FKA BEF 0.01804 0.41056 3.10078
13 1V0O INR 0.007873 0.41215 3.125
14 3MN6 ATP 0.004387 0.41682 3.20856
15 3MN7 ATP 0.006505 0.40637 3.20856
16 4OH4 ANP 0.01304 0.40225 3.3033
17 3LGS ADE 0.03453 0.40714 3.37079
18 2VZ6 FEF 0.01298 0.41616 3.51438
19 3MAN BMA BMA MAN 0.04039 0.40734 3.64238
20 3QMN A3P 0.02701 0.41275 3.87597
21 4EZD SEY 0.01331 0.40295 3.90625
22 3LRE ADP 0.01599 0.42681 3.94366
23 2BUP ADP 0.007721 0.40036 4.19948
24 1U5R ATP 0.004823 0.42913 4.31034
25 2WOE AR6 0.008375 0.40465 4.34783
26 2GMM MAN MAN 0.03346 0.40919 4.36508
27 2GNB MAN 0.03622 0.40489 4.36508
28 1YBH P22 0.01429 0.41802 4.60653
29 5CQG 55C 0.02618 0.41245 4.60653
30 5DH3 5BS 0.004519 0.41957 4.7619
31 4BHN BH9 0.004261 0.42069 5.08982
32 5TCI MLI 0.01238 0.42755 5.12195
33 3FHR P4O 0.004027 0.42528 5.35714
34 1VBO MAN MAN MAN 0.04039 0.4023 5.36913
35 2RIO ADP 0.01557 0.40515 5.52995
36 4IF4 BEF 0.016 0.42722 5.76923
37 2JE7 XMM 0.03811 0.40387 5.85774
38 3WCS MAN NAG 0.03395 0.40657 5.90551
39 5UOX 8GY 0.004959 0.41451 6.27306
40 2F2U M77 0.02155 0.40897 6.71642
41 1QXA GLY GLY GLY 0.02249 0.40541 6.80851
42 5L8L ADP 0.01629 0.41514 6.83761
43 4IDT T28 0.003896 0.43349 7.02247
44 4RT1 C2E 0.01122 0.41187 7.14286
45 1SQK ADP 0.01045 0.41332 7.42706
46 3DCJ THH 0.02128 0.40554 7.44186
47 4B1W ATP 0.004885 0.41166 7.44681
48 4F9C 0SX 0.01722 0.40308 7.47922
49 4CBX ATP 0.003179 0.42631 7.87402
50 2DVZ GLU 0.02133 0.40921 7.96178
51 4Z94 ATP 0.009262 0.41229 8.28221
52 4WNP 3RJ 0.01634 0.40759 8.7108
53 2RDK MAN MAN 0.02251 0.41613 9.17431
54 4YSX MLI 0.01322 0.42917 9.61539
55 4UEC MGT 0.0263 0.413 10.3261
56 4XMF HSM 0.004526 0.48753 10.8696
57 4B1V ATP 0.003965 0.41872 12.5
58 1XJD STU 0.007718 0.41254 13.0435
59 2OG2 MLI 0.02562 0.40858 13.3705
60 2D1K ATP 0.01066 0.40308 15.625
Pocket No.: 7; Query (leader) PDB : 3KJS; Ligand: DQ1; 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: 3kjs.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3KJS; Ligand: NAP; 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: 3kjs.bio2) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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