Receptor
PDB id Resolution Class Description Source Keywords
3wqq 2.25 Å EC: 1.1.1.267 CRYSTAL STRUCTURE OF PFDXR COMPLEXED WITH INHIBITOR-3 PLASMODIUM FALCIPARUM REDUCTOISOMERASE OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR CO
Ref.: BINDING MODES OF REVERSE FOSMIDOMYCIN ANALOGS TOWAR ANTIMALARIAL TARGET ISPC. J.MED.CHEM. V. 57 8827 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG B:502;
A:502;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
NDP A:501;
B:501;
Valid;
Valid;
none;
none;
submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
CA B:503;
B:504;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
IB3 B:505;
A:503;
Valid;
Valid;
none;
none;
ic50 = 0.01 uM
287.249 C12 H18 N O5 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WQQ 2.25 Å EC: 1.1.1.267 CRYSTAL STRUCTURE OF PFDXR COMPLEXED WITH INHIBITOR-3 PLASMODIUM FALCIPARUM REDUCTOISOMERASE OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR CO
Ref.: BINDING MODES OF REVERSE FOSMIDOMYCIN ANALOGS TOWAR ANTIMALARIAL TARGET ISPC. J.MED.CHEM. V. 57 8827 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3WQR ic50 = 0.02 uM LSX C12 H18 N O6 P CN(C(=O)CC....
2 3WQS ic50 = 0.05 uM KBK C11 H16 N O7 P CN(C(=O)CO....
3 3WQQ ic50 = 0.01 uM IB3 C12 H18 N O5 P Cc1ccc(cc1....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3WQR ic50 = 0.02 uM LSX C12 H18 N O6 P CN(C(=O)CC....
2 3WQS ic50 = 0.05 uM KBK C11 H16 N O7 P CN(C(=O)CO....
3 3WQQ ic50 = 0.01 uM IB3 C12 H18 N O5 P Cc1ccc(cc1....
4 4Y6P ic50 = 0.069 uM R77 C15 H24 N O5 P CN(C(=O)C[....
5 5JMP ic50 = 0.067 uM LC7 C14 H21 F N O5 P CN(C(=O)C[....
6 5JMW ic50 = 0.175 uM L50 C15 H24 N O5 P Cc1ccc(cc1....
7 5JBI ic50 = 0.12 uM 6J8 C15 H24 N O6 P CN(C(=O)C[....
8 4Y6R ic50 = 3.3 uM RF7 C11 H16 N O5 P CN(C(=O)C[....
9 4KP7 ic50 = 9.4 nM 1UQ C10 H14 N O5 P S CN(C(=O)CS....
10 4GAE Ki = 0.013 uM FOQ C10 H15 N2 O5 P CC(=O)N(CC....
11 4Y67 ic50 = 0.117 uM RC5 C14 H22 N O5 P CN(C(=O)C[....
12 5JO0 ic50 = 0.05 uM L56 C15 H24 N O5 P Cc1cccc(c1....
13 5JAZ ic50 = 0.28 uM LC5 C18 H24 N O5 P CN(C(=O)C[....
14 4Y6S ic50 = 9.3 uM 48S C12 H18 N O5 P Cc1ccc(cc1....
15 5JC1 ic50 = 0.15 uM 6JB C15 H24 N O6 P CN(C(=O)C[....
16 5JNL ic50 = 0.27 uM L54 C15 H21 F3 N O5 P CN(C(=O)C[....
50% Homology Family (42)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2JCV ic50 = 80 nM FOM C4 H10 N O5 P C(CN(C=O)O....
2 3ZHZ ic50 = 19 uM FM7 C23 H20 Cl2 F3 N2 O5 P c1ccc(c(c1....
3 2JD1 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
4 2JCX ic50 = 80 nM FOM C4 H10 N O5 P C(CN(C=O)O....
5 4AIC ic50 = 80 nM FOM C4 H10 N O5 P C(CN(C=O)O....
6 4OOE Ki = 14 nM FOM C4 H10 N O5 P C(CN(C=O)O....
7 4RCV - DE2 C4 H8 O3 CC(=O)[C@H....
8 2Y1F ic50 = 15 uM 34F C10 H12 Cl2 N O5 P c1cc(c(cc1....
9 3ZI0 ic50 = 13 uM FM8 C19 H19 Cl2 N4 O5 P c1ccc(c(c1....
10 4A03 ic50 = 160 nM F98 C5 H12 N O5 P CC(=O)N(CC....
11 2Y1D - 34F C10 H12 Cl2 N O5 P c1cc(c(cc1....
12 2Y1G ic50 = 0.7 uM FM5 C11 H14 Cl2 N O5 P CC(=O)N(CC....
13 4OOF Ki = 60 nM FOM C4 H10 N O5 P C(CN(C=O)O....
14 2JD0 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
15 3WQS ic50 = 0.05 uM KBK C11 H16 N O7 P CN(C(=O)CO....
16 3WQQ ic50 = 0.01 uM IB3 C12 H18 N O5 P Cc1ccc(cc1....
17 3ANL ic50 = 4.6 uM SYC C6 H8 N O3 P c1ccnc(c1)....
18 2EGH Ki = 38 nM FOM C4 H10 N O5 P C(CN(C=O)O....
19 1T1S ic50 = 7 uM CBQ C6 H9 Cl N2 O6 P2 c1cc(ncc1C....
20 1ONP - FOM C4 H10 N O5 P C(CN(C=O)O....
21 3ANM ic50 = 0.84 uM SYD C12 H12 N O3 P c1ccc(cc1)....
22 1JVS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
23 1Q0H Ki ~ 21 nM FOM C4 H10 N O5 P C(CN(C=O)O....
24 1T1R ic50 = 4 uM IMB C10 H12 N2 O6 P2 c1ccc2c(c1....
25 1Q0Q - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
26 3R0I ic50 = 0.12 uM C0K C11 H14 F2 N O5 P CN(C(=O)CC....
27 3ANN ic50 = 15.9 uM SYE C10 H10 N O3 P c1ccc2c(c1....
28 3A06 ic50 ~ 100 nM FOM C4 H10 N O5 P C(CN(C=O)O....
29 3A14 - MPD C6 H14 O2 C[C@@H](CC....
30 4Y6P ic50 = 0.069 uM R77 C15 H24 N O5 P CN(C(=O)C[....
31 5JMP ic50 = 0.067 uM LC7 C14 H21 F N O5 P CN(C(=O)C[....
32 5JMW ic50 = 0.175 uM L50 C15 H24 N O5 P Cc1ccc(cc1....
33 5JBI ic50 = 0.12 uM 6J8 C15 H24 N O6 P CN(C(=O)C[....
34 4Y6R ic50 = 3.3 uM RF7 C11 H16 N O5 P CN(C(=O)C[....
35 4KP7 ic50 = 9.4 nM 1UQ C10 H14 N O5 P S CN(C(=O)CS....
36 4GAE Ki = 0.013 uM FOQ C10 H15 N2 O5 P CC(=O)N(CC....
37 4Y67 ic50 = 0.117 uM RC5 C14 H22 N O5 P CN(C(=O)C[....
38 5JO0 ic50 = 0.05 uM L56 C15 H24 N O5 P Cc1cccc(c1....
39 5JAZ ic50 = 0.28 uM LC5 C18 H24 N O5 P CN(C(=O)C[....
40 4Y6S ic50 = 9.3 uM 48S C12 H18 N O5 P Cc1ccc(cc1....
41 5JC1 ic50 = 0.15 uM 6JB C15 H24 N O6 P CN(C(=O)C[....
42 5JNL ic50 = 0.27 uM L54 C15 H21 F3 N O5 P CN(C(=O)C[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NDP; Similar ligands found: 159
No: Ligand ECFP6 Tc MDL keys Tc
1 NDP 1 1
2 0WD 0.827273 1
3 NAI 0.803738 0.986842
4 NMN AMP PO4 0.794643 0.948052
5 NPW 0.692308 0.962025
6 NZQ 0.686441 0.987013
7 DG1 0.68 1
8 1DG 0.68 1
9 A2R 0.650943 0.909091
10 A22 0.64486 0.934211
11 TXP 0.644628 0.924051
12 ATR 0.640777 0.894737
13 NA7 0.636364 0.886076
14 XNP 0.620968 0.949367
15 AP0 0.598361 0.948718
16 A2P 0.598039 0.881579
17 NJP 0.574803 0.923077
18 25L 0.550847 0.934211
19 ODP 0.550388 0.936709
20 NAX 0.544 0.949367
21 25A 0.53913 0.921053
22 2AM 0.529412 0.87013
23 6V0 0.519685 0.974026
24 NAP 0.514493 0.922078
25 EAD 0.507143 0.949367
26 A2D 0.504673 0.921053
27 TXE 0.503876 0.935897
28 NA0 0.496454 0.910256
29 TXD 0.496124 0.911392
30 SAP 0.495575 0.875
31 AGS 0.495575 0.875
32 P1H 0.493056 0.925926
33 CO7 0.489796 0.791209
34 TAP 0.489362 0.864198
35 PAP 0.482456 0.907895
36 BA3 0.481818 0.921053
37 NAJ PZO 0.478261 0.924051
38 ATP 0.477876 0.921053
39 B4P 0.477477 0.921053
40 ADP 0.477477 0.921053
41 AP5 0.477477 0.921053
42 OAD 0.47541 0.897436
43 5FA 0.473684 0.921053
44 AR6 0.473684 0.896104
45 APR 0.473684 0.896104
46 AQP 0.473684 0.921053
47 AN2 0.473214 0.909091
48 3OD 0.467742 0.897436
49 50T 0.464912 0.884615
50 PO4 PO4 A A A A PO4 0.463415 0.857143
51 V3L 0.461538 0.896104
52 2A5 0.46087 0.85
53 A1R 0.459016 0.841463
54 ADQ 0.459016 0.897436
55 4AD 0.459016 0.875
56 OVE 0.458716 0.8375
57 OMR 0.458647 0.813953
58 PPS 0.457627 0.811765
59 AD9 0.456897 0.897436
60 CA0 0.45614 0.897436
61 M33 0.45614 0.884615
62 ADJ 0.455882 0.879518
63 A3P 0.455357 0.894737
64 ACP 0.452174 0.897436
65 ENP 0.451613 0.85
66 UP5 0.451128 0.948052
67 SRP 0.45 0.8625
68 ANP 0.449153 0.897436
69 ACQ 0.449153 0.897436
70 PRX 0.448276 0.82716
71 5AL 0.445378 0.884615
72 7D4 0.443478 0.8375
73 ADX 0.443478 0.811765
74 AMP 0.436364 0.894737
75 A 0.436364 0.894737
76 4TC 0.433824 0.924051
77 7D3 0.433628 0.8375
78 ETB 0.433566 0.797753
79 DCA 0.433566 0.788889
80 1ZZ 0.433071 0.802326
81 BIS 0.433071 0.864198
82 00A 0.432 0.864198
83 ATF 0.429752 0.886076
84 0T1 0.427586 0.788889
85 5SV 0.427419 0.788235
86 8QN 0.427419 0.884615
87 3AM 0.427273 0.857143
88 N01 0.426573 0.884615
89 PR8 0.425197 0.811765
90 WAQ 0.425197 0.841463
91 LAD 0.425197 0.821429
92 DTP 0.425 0.8375
93 AMO 0.424 0.886076
94 PAJ 0.424 0.843373
95 APC 0.423729 0.886076
96 UPA 0.423358 0.935897
97 48N 0.422222 0.853659
98 FYA 0.421875 0.860759
99 PTJ 0.421875 0.853659
100 CNA 0.421429 0.910256
101 PUA 0.42069 0.9125
102 NXX 0.419118 0.910256
103 DND 0.419118 0.910256
104 AV2 0.418033 0.848101
105 COA 0.417808 0.788889
106 3UK 0.417323 0.897436
107 OOB 0.416 0.909091
108 IVC 0.415584 0.78022
109 DAT 0.415254 0.8375
110 NDO 0.414966 0.897436
111 139 0.414286 0.901235
112 3AT 0.413223 0.896104
113 TAT 0.413223 0.886076
114 YLB 0.413043 0.784091
115 62F 0.4125 0.823529
116 ABM 0.412281 0.848101
117 YAP 0.412214 0.875
118 YLP 0.411765 0.784091
119 ME8 0.410853 0.802326
120 NB8 0.410853 0.853659
121 SON 0.410256 0.886076
122 DLL 0.409449 0.909091
123 AHX 0.409449 0.853659
124 COS 0.409396 0.771739
125 AMX 0.409396 0.797753
126 CAO 0.409396 0.763441
127 30N 0.409396 0.72449
128 7D5 0.409091 0.8125
129 4UW 0.408759 0.9125
130 APX 0.407692 0.841463
131 SRA 0.40708 0.85
132 CMX 0.406667 0.788889
133 SCO 0.406667 0.788889
134 TYM 0.405797 0.886076
135 COD 0.405594 0.777778
136 OXK 0.405229 0.771739
137 CA6 0.405229 0.70297
138 A12 0.405172 0.886076
139 AP2 0.405172 0.886076
140 9SN 0.40458 0.853659
141 LAQ 0.404412 0.802326
142 T5A 0.404255 0.914634
143 FAM 0.403974 0.771739
144 ACO 0.403974 0.763441
145 FCX 0.403974 0.763441
146 AMP MG 0.403509 0.825
147 VO4 ADP 0.403226 0.860759
148 ADP VO4 0.403226 0.860759
149 YLC 0.402878 0.823529
150 1VU 0.402597 0.763441
151 FA5 0.401515 0.886076
152 HAX 0.401316 0.771739
153 APU 0.4 0.923077
154 TXA 0.4 0.886076
155 A U 0.4 0.898734
156 4UU 0.4 0.948052
157 AFH 0.4 0.843373
158 CAJ 0.4 0.771739
159 AR6 AR6 0.4 0.871795
Ligand no: 2; Ligand: IB3; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 IB3 1 1
2 LSX 0.686275 0.865385
3 C0K 0.571429 0.846154
4 48S 0.465517 0.877551
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WQQ; Ligand: IB3; Similar sites found: 265
This union binding pocket(no: 1) in the query (biounit: 3wqq.bio1) has 42 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GET NAP 0.002538 0.41304 0.888889
2 1GET FAD 0.0028 0.41019 0.888889
3 2ZJ1 ARJ 0.0001501 0.40871 1.02459
4 2ZJ1 NAD 0.0001711 0.40711 1.02459
5 5VKT NAP 0.001058 0.43279 1.10497
6 4A0S NAP 0.003322 0.41076 1.11857
7 3V1Y NAD 0.001197 0.43938 1.18694
8 5KVS NAP 0.003883 0.42383 1.2987
9 2CVZ NDP 0.0004835 0.45566 1.38408
10 5LD5 NAD 0.001358 0.44669 1.39665
11 3GD4 NAD 0.003785 0.42728 1.43443
12 4TXI FAD 0.003416 0.40793 1.43443
13 4EUE NAI 0.0003854 0.44412 1.43541
14 1RPN NDP 0.003258 0.40872 1.49254
15 5H81 NAP 0.001268 0.45145 1.54242
16 4OPC PGT 0.01268 0.4022 1.54525
17 3HAD NAD 0.001089 0.41298 1.62338
18 1X87 NAD 0.0021 0.43844 1.63339
19 1QMG APX 0.004826 0.42268 1.63934
20 1X9I G6Q 0.0352 0.40679 1.65563
21 1XKQ NDP 0.003251 0.40645 1.78571
22 2DBZ NAP 0.0002361 0.46169 1.79641
23 1CER NAD 0.002589 0.42552 1.81269
24 1HYH NAD 0.0002997 0.45128 1.94175
25 1BW9 NAD 0.0003554 0.47594 1.96629
26 1C1X NAD 0.000282 0.46534 1.97183
27 1X7D ORN 0.0006926 0.40446 2
28 3I6I NDP 0.001204 0.41096 2.02312
29 5JCJ NAP 0.001604 0.4284 2.08333
30 5JDC NAP 0.001604 0.42839 2.08333
31 3JQ7 NAP 0.001912 0.4281 2.08333
32 4CM4 NAP 0.001919 0.42528 2.08333
33 4CM8 NAP 0.001997 0.42458 2.08333
34 3JQA NAP 0.002378 0.42425 2.08333
35 4CLO NAP 0.002407 0.42404 2.08333
36 3JQB NAP 0.002524 0.42319 2.08333
37 3BMQ NAP 0.002085 0.42118 2.08333
38 3JQ8 NAP 0.002117 0.42092 2.08333
39 4CMI NAP 0.002658 0.41961 2.08333
40 4CME NAP 0.002677 0.41948 2.08333
41 3JQF NAP 0.00234 0.4192 2.08333
42 3BMN NAP 0.002382 0.4189 2.08333
43 3JQG NAP 0.003305 0.41843 2.08333
44 2Q1W NAD 0.002254 0.41244 2.1021
45 1LSS NAD 0.0005862 0.4702 2.14286
46 1D1T NAD 0.0005133 0.43937 2.14477
47 2F1K NAP 0.0001927 0.47218 2.15054
48 3SJU NDP 0.001403 0.42529 2.15054
49 2VZ0 NAP 0.003266 0.41331 2.23881
50 2VZ0 D64 0.003266 0.41331 2.23881
51 1X14 NAD 0.00453 0.44046 2.24439
52 1U8X NAD 0.002992 0.42292 2.33051
53 2PV7 NAD 0.000235 0.46514 2.34899
54 2HJR APR 0.0001615 0.48695 2.43902
55 5TUF FAD 0.004638 0.40285 2.44499
56 4DPL NAP 0.00001141 0.51025 2.50696
57 1V59 NAD 0.006996 0.44289 2.51046
58 4K28 NAD 0.0001964 0.4755 2.60223
59 4XZ3 COA 0.003807 0.42717 2.6087
60 5A3B APR 0.007805 0.40566 2.64026
61 1OIJ AKG 0.02249 0.42137 2.65781
62 1LJ8 NAD 0.005779 0.42221 2.66393
63 1M2W NAD 0.00771 0.41379 2.66393
64 1DJN ADP 0.008144 0.41275 2.66393
65 1E5Q NDP 0.0006486 0.44413 2.66667
66 1CDO NAD 0.0006386 0.45067 2.6738
67 4BVA NDP 0.0003682 0.44781 2.68657
68 4BVA T3 0.0008865 0.4156 2.68657
69 2AHR NAP 0.002911 0.41299 2.7027
70 5JAQ NAI 0.001132 0.401 2.70936
71 1K3T BRZ 0.0007834 0.4297 2.78552
72 5L95 AMP 0.00008506 0.51284 2.86738
73 3NGL NAP 0.007795 0.4194 2.89855
74 3JV7 NAD 0.002404 0.41874 2.89855
75 2YYY NAP 0.0002098 0.46374 2.91545
76 3CGD FAD 0.002078 0.42111 2.91667
77 3CGD COA 0.002078 0.42111 2.91667
78 3CGD NAD 0.002078 0.42111 2.91667
79 1ZH8 NAP 0.002796 0.42138 2.94118
80 1P31 EPU 0.008427 0.42415 2.94737
81 5X62 SAH 0.02567 0.40419 2.95567
82 5DOZ NDP 0.001477 0.41934 2.95858
83 3L4S NAD 0.002034 0.41654 2.97619
84 3L4S 3PG 0.00232 0.41197 2.97619
85 1YQD NAP 0.002663 0.40971 3.00546
86 1PZG A3D 0.0006389 0.42293 3.02115
87 2EV9 SKM 0.0001024 0.46609 3.04183
88 2EV9 NAP 0.0001024 0.46609 3.04183
89 4OSP NAP 0.0009725 0.43709 3.04183
90 2ZAT NAP 0.00139 0.42812 3.07692
91 4JK3 NAD 0.0002557 0.4671 3.0888
92 2AQX ATP 0.009533 0.41544 3.11419
93 1Z0N BCD 0.02529 0.42447 3.125
94 2VHW NAI 0.0001061 0.45339 3.18302
95 1M0S CIT 0.0276 0.41965 3.19635
96 5KKA 6V0 0.0002023 0.4548 3.20513
97 5TE1 7A2 0.03498 0.41407 3.27869
98 4CQM NAP 0.003596 0.41185 3.27869
99 1Q7B NAP 0.004447 0.40821 3.27869
100 5E4R NAP 0.00547 0.40704 3.27869
101 3GFB NAD 0.007328 0.40433 3.42857
102 4CJX NAP 0.000459 0.46 3.44828
103 3ICT ADP 0.001539 0.47647 3.48361
104 1GQ2 NAP 0.0004459 0.45064 3.48361
105 4UCF GLA 0.04815 0.40299 3.48361
106 4NBW NAD 0.006904 0.40538 3.50195
107 3FWN ATR 0.002853 0.40632 3.54167
108 3VY6 BGC BGC 0.01212 0.41932 3.5461
109 2VYN NAD 0.0008506 0.43942 3.59281
110 3CIF G3H 0.0002064 0.41671 3.62117
111 4E5N NAD 0.0002027 0.40274 3.63636
112 1PL6 572 0.0003844 0.40098 3.65169
113 2VDV SAM 0.03109 0.40627 3.65854
114 1MV8 NAD 0.0007506 0.44776 3.66972
115 1MUU NAD 0.001363 0.44011 3.66972
116 1NVM NAD 0.00003213 0.42963 3.68852
117 4YCA NDP 0.001943 0.43068 3.7415
118 2GZ3 NAP 0.00003637 0.46375 3.82514
119 1U7T NAD 0.006127 0.4075 3.83142
120 1NVT NAP 0.002177 0.43459 3.83275
121 3WMX NAD 0.006251 0.40472 3.91061
122 3OJO NAD 0.00007681 0.501 3.94432
123 1VM6 NAD 0.00008677 0.49042 3.94737
124 1YKF NAP 0.0007511 0.43865 3.97727
125 1E3I CXF 0.0004162 0.43205 3.98936
126 1Y8Q ATP 0.004603 0.42067 4.04624
127 5WSY 7UC 0.03169 0.4164 4.04624
128 2V6G NAP 0.001232 0.42748 4.12088
129 3GGO ENO 0.001016 0.40709 4.14013
130 3GGO NAI 0.001016 0.40709 4.14013
131 1WP4 NDP 0.0001756 0.40213 4.15225
132 1I36 NAP 0.0006492 0.46434 4.16667
133 5M67 ADE 0.0002621 0.43426 4.17537
134 5M67 3D1 0.0003089 0.4318 4.17537
135 5M67 NAD 0.0003257 0.43101 4.17537
136 1ZEM NAD 0.001874 0.43132 4.19847
137 4J4H 1J1 0.001531 0.40607 4.2471
138 4J4H NAI 0.001531 0.40607 4.2471
139 2CVQ NDP 0.0005928 0.44569 4.28135
140 3IHG FAD 0.00223 0.42266 4.30328
141 2WPF FAD 0.004004 0.41686 4.30328
142 5MQ6 NDP 0.01409 0.40233 4.30328
143 2P9T 3PG 0.03851 0.4222 4.32692
144 4HXY NDP 0.001432 0.42494 4.3379
145 2HK9 ATR 0.0007805 0.49693 4.36364
146 2HK9 NAP 0.0001129 0.48178 4.36364
147 3O9Z AKG 0.0005713 0.40666 4.48718
148 4MDH NAD 0.001446 0.43305 4.49102
149 5MDH NAD 0.001624 0.43098 4.5045
150 4FUS CBI 0.04685 0.41183 4.5082
151 4PIV NDP 0.004734 0.40479 4.5082
152 2G5C NAD 0.001261 0.42979 4.62633
153 1W73 NAP 0.007767 0.41092 4.63576
154 2DC1 NAD 0.0007898 0.44373 4.66102
155 3WUR O4B 0.02201 0.41174 4.67836
156 3OA2 NAD 0.0007198 0.44232 4.71698
157 1KYQ NAD 0.000345 0.49401 4.74453
158 1NYT NAP 0.0005407 0.457 4.79705
159 3T7S SAM 0.02712 0.40015 4.85075
160 5UAV TFB 0.0001672 0.42179 4.91803
161 5UAV NDP 0.0001672 0.42179 4.91803
162 1XG5 NAP 0.001441 0.42484 5.01792
163 3A28 NAD 0.004301 0.40878 5.03876
164 5CAE COA 0.0002485 0.47493 5.06329
165 5CAE SIN 0.0008782 0.42784 5.06329
166 1GEG NAD 0.006527 0.40163 5.07812
167 4O0L NDP 0.001891 0.42025 5.09091
168 5JCM NAD 0.001095 0.42415 5.09978
169 5JCM FAD 0.001944 0.41451 5.09978
170 5JCM ISD 0.002032 0.41451 5.09978
171 2I3G NAP 0.000006763 0.51509 5.11364
172 4ZNO SUC 0.01065 0.43798 5.12295
173 2BRY FAD 0.003346 0.40598 5.12295
174 1ZBQ NAD 0.004555 0.40315 5.12295
175 5CKS GAL 0.04121 0.41373 5.12821
176 1P77 ATR 0.0002467 0.53621 5.14706
177 4NBU NAI 0.003728 0.40882 5.2
178 4RDH AMP 0.0009089 0.47838 5.20833
179 1H5Q NAP 0.0007179 0.43657 5.28302
180 1WDK NAD 0.001326 0.44714 5.38462
181 4D79 ATP 0.0003935 0.48665 5.43478
182 5DN9 NAD 0.0007723 0.42993 5.49451
183 3IT7 TLA 0.03413 0.42411 5.49451
184 3LU1 NAD 0.004543 0.40784 5.53279
185 3IP5 ALA 0.04661 0.41179 5.61798
186 3HO6 IHP 0.04357 0.40887 5.61798
187 2HFU MEV 0.02323 0.42876 5.72289
188 3ABI NAD 0.00009992 0.47315 5.75342
189 1OMO NAD 0.0008406 0.45229 5.90062
190 4XDY NAI 0.007129 0.40729 5.91716
191 4L8V NAP 0.0001344 0.40955 5.93472
192 3ORF NAD 0.001921 0.42526 5.9761
193 3KB6 NAD 0.0001486 0.47324 6.28743
194 3OND NAD 0.0005186 0.42311 6.35246
195 3OND ADN 0.0005186 0.42311 6.35246
196 5TUK FAD 0.005411 0.40485 6.35246
197 4XYB NDP 0.003222 0.40436 6.39386
198 1GUZ NAD 0.0005079 0.44838 6.45161
199 4USI AKG 0.04928 0.40806 6.49351
200 3MJE NDP 0.001954 0.42229 6.65323
201 1S14 NOV 0.0479 0.41037 6.70103
202 5FI3 NAP 0.00211 0.42098 6.72269
203 4XQC NAD 0.00007878 0.43741 6.73684
204 4XQC 13D 0.00009186 0.43194 6.73684
205 1VL8 NAP 0.00106 0.42476 6.74157
206 2Q0L NAP 0.02264 0.40995 6.75241
207 1BXK NAD 0.003801 0.41338 6.76056
208 3NJ4 AFX 0.00171 0.43908 6.7623
209 3NJ4 NAD 0.00181 0.43812 6.7623
210 5E9H MLI 0.04891 0.41058 6.7623
211 1NPD NAD 0.0003606 0.46801 6.94444
212 4JBI NDP 0.005015 0.4163 6.96721
213 1GZ6 NAI 0.00501 0.40383 7.21003
214 5GUD 2IT 0.0006344 0.42304 7.21868
215 5GUD NDP 0.0007889 0.41512 7.21868
216 5GUD CIT 0.002221 0.40589 7.21868
217 3L9W GSH 0.001801 0.42638 7.26392
218 3L9W AMP 0.002679 0.41439 7.26392
219 5GZ6 7C3 0.003876 0.42683 7.36196
220 5GZ6 NDP 0.006235 0.42379 7.36196
221 2FR1 NDP 0.002954 0.41035 7.40741
222 5U5G NAP 0.001252 0.4327 7.45763
223 1O5I NAD 0.01016 0.41718 7.63052
224 1LUA NAP 0.003221 0.43677 7.66551
225 1OBB NAD 0.005819 0.4163 7.70833
226 1O8B ABF 0.03211 0.41609 7.76256
227 1ORR NAD 0.001525 0.41882 7.78098
228 2D2I NAP 0.002784 0.4331 7.89474
229 5VN0 NAI 0.003222 0.42159 7.9918
230 2JK0 ASP 0.04553 0.41147 8
231 1F8G NAD 0.00868 0.41435 8.07292
232 1VL1 CIT 0.04494 0.41183 8.18966
233 1L7E NAI 0.0113 0.40392 8.33333
234 1L7N ALF 0.04303 0.41958 8.53081
235 4EMI NAD 0.000883 0.42453 8.53659
236 2VT3 ATP 0.0001017 0.53665 8.83721
237 3B20 NAD 0.00411 0.42277 8.84956
238 1ZMD NAI 0.006243 0.41229 9.07173
239 4GKV NAD 0.0007107 0.42869 9.22619
240 5JE8 NAD 0.0005088 0.45812 9.27152
241 1KEV NDP 0.0004426 0.40243 9.40171
242 1YS4 NAP 0.000005633 0.41634 9.60452
243 4II2 ATP 0.003653 0.4343 9.81595
244 3OID NDP 0.0001763 0.41042 10.0775
245 2Q46 NAP 0.0003695 0.45391 10.6719
246 3W9F I3P 0.03577 0.42887 11.9231
247 5N53 8NB 0.03607 0.41898 12.3077
248 2DT5 NAD 0.00003267 0.49605 12.3223
249 1YXM ADE 0.04664 0.40347 12.5413
250 3QWI NAP 0.0003579 0.44535 12.5926
251 3QWI CUE 0.0006333 0.41398 12.5926
252 1S9D AFB 0.0498 0.40221 12.8049
253 4YEE 4CQ 0.04573 0.41149 13.3333
254 2JAP NDP 0.002728 0.41408 13.7652
255 2JAH NDP 0.003322 0.41076 13.7652
256 1EZ4 NAD 0.0005989 0.45182 14.1509
257 3WLE NAD 0.0005188 0.42861 14.3695
258 1ECM TSA 0.04116 0.41022 14.6789
259 3UPY FOM 0.004747 0.47719 15.0562
260 1J49 NAD 0.000173 0.46709 15.3153
261 1E3W NAD 0.002784 0.41623 15.7088
262 1E6W NAD 0.003471 0.41246 15.7692
263 2OOR NAD 0.009081 0.41348 17.8161
264 1YB5 NAP 0.00309 0.40504 21.6524
265 4XB2 HSE 0.00003006 0.43342 30.4478
Pocket No.: 2; Query (leader) PDB : 3WQQ; Ligand: NDP; Similar sites found: 196
This union binding pocket(no: 2) in the query (biounit: 3wqq.bio1) has 42 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GET NAP 0.002538 0.41304 0.888889
2 1GET FAD 0.0028 0.41019 0.888889
3 2ZJ1 ARJ 0.0001501 0.40871 1.02459
4 2ZJ1 NAD 0.0001711 0.40711 1.02459
5 1LVL NAD 0.001339 0.454 1.0917
6 5VKT NAP 0.001058 0.43279 1.10497
7 4A0S NAP 0.003322 0.41076 1.11857
8 5KVS NAP 0.003883 0.42383 1.2987
9 5LD5 NAD 0.001358 0.44669 1.39665
10 2BH9 NAP 0.0001956 0.51097 1.43443
11 4TXI FAD 0.003416 0.40793 1.43443
12 1RPN NDP 0.003258 0.40872 1.49254
13 5H81 NAP 0.001268 0.45145 1.54242
14 4OPC PGT 0.01268 0.4022 1.54525
15 3HAD NAD 0.001089 0.41298 1.62338
16 1QMG APX 0.004826 0.42268 1.63934
17 1X9I G6Q 0.0352 0.40679 1.65563
18 1HKU NAD 0.0002868 0.45202 1.67598
19 2YVF NAD 0.001188 0.42071 1.71569
20 2YVF FAD 0.001142 0.42056 1.71569
21 1CER NAD 0.002589 0.42552 1.81269
22 1RM0 D6P 0.000246 0.4062 1.84426
23 2RAB NAD 0.001384 0.42119 1.94384
24 1BW9 NAD 0.0003554 0.47594 1.96629
25 1C1X NAD 0.000282 0.46534 1.97183
26 1X7D ORN 0.0006926 0.40446 2
27 3I6I NDP 0.001204 0.41096 2.02312
28 5JCJ NAP 0.001604 0.4284 2.08333
29 5JDC NAP 0.001604 0.42839 2.08333
30 3JQ7 NAP 0.001912 0.4281 2.08333
31 4CM4 NAP 0.001919 0.42528 2.08333
32 4CM8 NAP 0.001997 0.42458 2.08333
33 3JQA NAP 0.002378 0.42425 2.08333
34 4CLO NAP 0.002407 0.42404 2.08333
35 3BMQ NAP 0.002085 0.42118 2.08333
36 4CMI NAP 0.002658 0.41961 2.08333
37 4CME NAP 0.002677 0.41948 2.08333
38 3JQF NAP 0.00234 0.4192 2.08333
39 3JQG NAP 0.003305 0.41843 2.08333
40 1D1T NAD 0.0004967 0.44572 2.14477
41 2F1K NAP 0.0001927 0.47218 2.15054
42 3SJU NDP 0.001403 0.42529 2.15054
43 2VZ0 NAP 0.003266 0.41331 2.23881
44 2VZ0 D64 0.003266 0.41331 2.23881
45 1U8X NAD 0.002992 0.42292 2.33051
46 1V6A TRE 0.008182 0.45372 2.40964
47 2HJR APR 0.0001615 0.48695 2.43902
48 5TUF FAD 0.004638 0.40285 2.44499
49 1EDO NAP 0.0001441 0.41181 2.45902
50 4DPL NAP 0.00001141 0.51025 2.50696
51 4K28 NAD 0.0001964 0.4755 2.60223
52 4XZ3 COA 0.003807 0.42717 2.6087
53 5A3B APR 0.007805 0.40566 2.64026
54 1M2W NAD 0.00771 0.41379 2.66393
55 4BVA T3 0.0008865 0.40395 2.68657
56 2AHR NAP 0.002911 0.41299 2.7027
57 5JAQ NAI 0.001132 0.401 2.70936
58 5L95 AMP 0.00008506 0.51284 2.86738
59 3JV7 NAD 0.002404 0.41874 2.89855
60 3CGD FAD 0.002078 0.42111 2.91667
61 3CGD COA 0.002078 0.42111 2.91667
62 3CGD NAD 0.002078 0.42111 2.91667
63 5X62 SAH 0.02567 0.40419 2.95567
64 5DOZ NDP 0.001477 0.41934 2.95858
65 1UDB NAD 0.002005 0.40559 2.95858
66 1YQD NAP 0.002663 0.40971 3.00546
67 1PZG A3D 0.0006389 0.42293 3.02115
68 2EV9 SKM 0.0001024 0.46609 3.04183
69 2EV9 NAP 0.0001024 0.41756 3.04183
70 1VKO NAD 0.0003358 0.4464 3.07377
71 2VHW NAI 0.0001061 0.42712 3.18302
72 5KKA 6V0 0.0002023 0.4548 3.20513
73 5TE1 7A2 0.03498 0.41407 3.27869
74 1Q7B NAP 0.004447 0.40821 3.27869
75 5E4R NAP 0.00547 0.40704 3.27869
76 3GFB NAD 0.007328 0.40433 3.42857
77 4CJX NAP 0.000459 0.46 3.44828
78 4W6Z 8ID 0.0004592 0.40718 3.45821
79 1GQ2 NAP 0.0004459 0.45064 3.48361
80 4UCF GLA 0.04815 0.40299 3.48361
81 3CIF G3H 0.0002064 0.41671 3.62117
82 4E5N NAD 0.0002027 0.40274 3.63636
83 2B5W NAP 0.0003727 0.43638 3.64146
84 1LDM NAD 0.001039 0.4331 3.64742
85 1PL6 572 0.0003844 0.40098 3.65169
86 2VDV SAM 0.03109 0.40627 3.65854
87 1C3V NDP 0.0002054 0.4034 3.67347
88 1NVM NAD 0.00003213 0.42963 3.68852
89 4YCA NDP 0.001943 0.43068 3.7415
90 1TB4 PEJ 0.0008598 0.43634 3.77358
91 2GZ3 NAP 0.00003637 0.46375 3.82514
92 3WMX NAD 0.006251 0.40472 3.91061
93 1E3I CXF 0.0004162 0.43205 3.98936
94 1Y8Q ATP 0.004603 0.42067 4.04624
95 5WSY 7UC 0.03169 0.4164 4.04624
96 3GGO ENO 0.001016 0.40709 4.14013
97 3GGO NAI 0.001016 0.40709 4.14013
98 1WP4 NDP 0.0001756 0.40213 4.15225
99 5M67 ADE 0.0002621 0.43426 4.17537
100 5M67 3D1 0.0003089 0.4318 4.17537
101 5M67 NAD 0.0003257 0.43101 4.17537
102 1ZEM NAD 0.001871 0.43135 4.19847
103 4J4H NAI 0.001531 0.40607 4.2471
104 4J4H 1J1 0.001531 0.40607 4.2471
105 2WPF FAD 0.004004 0.41686 4.30328
106 5MQ6 NDP 0.01409 0.40233 4.30328
107 3O9Z AKG 0.0005713 0.40666 4.48718
108 4MDH NAD 0.001446 0.43305 4.49102
109 3ETG GLU 0.002388 0.4046 4.5082
110 2RH4 EMO 0.001223 0.40844 4.69314
111 3OA2 NAD 0.0007198 0.44232 4.71698
112 1UXG NAD 0.0003004 0.41779 4.85437
113 5UAV NDP 0.0001672 0.42179 4.91803
114 5UAV TFB 0.0001672 0.42179 4.91803
115 1XG5 NAP 0.001441 0.42484 5.01792
116 3A28 NAD 0.004301 0.40878 5.03876
117 5CAE COA 0.0002485 0.47493 5.06329
118 5CAE SIN 0.0008782 0.42784 5.06329
119 1GEG NAD 0.006527 0.40163 5.07812
120 4PLG NAI 0.000873 0.40103 5.08982
121 5JCM NAD 0.001095 0.42415 5.09978
122 5JCM ISD 0.002032 0.41451 5.09978
123 5JCM FAD 0.001944 0.41451 5.09978
124 2I3G NAP 0.000006763 0.51509 5.11364
125 4ZNO SUC 0.01065 0.43798 5.12295
126 5CKS GAL 0.04121 0.41373 5.12821
127 4NBU NAI 0.003728 0.40882 5.2
128 4RDH AMP 0.0009089 0.47838 5.20833
129 1H5Q NAP 0.001036 0.43599 5.28302
130 1G0N PHH 0.0006882 0.41276 5.30035
131 1G0N NDP 0.0005797 0.4086 5.30035
132 4KWI NAP 0.0004429 0.42144 5.32319
133 4KWI 1TJ 0.0004996 0.41743 5.32319
134 4D79 ATP 0.0003935 0.48665 5.43478
135 5DN9 NAD 0.0007723 0.42993 5.49451
136 3LU1 NAD 0.004543 0.40784 5.53279
137 3IP5 ALA 0.04661 0.41179 5.61798
138 3HO6 IHP 0.04357 0.40887 5.61798
139 3BAZ NAP 0.0001408 0.48158 5.70571
140 2HFU MEV 0.02323 0.42876 5.72289
141 3ABI NAD 0.00009992 0.47315 5.75342
142 4XDY NAI 0.007129 0.40729 5.91716
143 4L8V NAP 0.0001344 0.40955 5.93472
144 1Z45 NAD 0.002354 0.4191 5.94262
145 2IXB NAD 0.002739 0.41401 6.08108
146 2IXB A2G 0.001809 0.40478 6.08108
147 1YKJ FAD 0.00364 0.40409 6.09137
148 3KB6 NAD 0.0001486 0.40064 6.28743
149 3OND ADN 0.0005186 0.42311 6.35246
150 3OND NAD 0.0005186 0.42311 6.35246
151 5TUK FAD 0.005411 0.40485 6.35246
152 1SAY PYR 0.0003675 0.40635 6.37119
153 4XYB NDP 0.003222 0.40436 6.39386
154 1HDG NAD 0.001974 0.43335 6.62651
155 1S14 NOV 0.0479 0.41037 6.70103
156 5FI3 NAP 0.00211 0.42098 6.72269
157 4XQC NAD 0.00007878 0.43741 6.73684
158 4XQC 13D 0.00009186 0.43194 6.73684
159 1VL8 NAP 0.00106 0.42476 6.74157
160 3NJ4 AFX 0.00171 0.43908 6.7623
161 3NJ4 NAD 0.00181 0.43812 6.7623
162 5E9H MLI 0.04891 0.41058 6.7623
163 1NPD NAD 0.0003606 0.46801 6.94444
164 4JBI NDP 0.005015 0.4163 6.96721
165 1GZ6 NAI 0.00501 0.40383 7.21003
166 5GUD 2IT 0.0006344 0.42304 7.21868
167 5GUD NDP 0.0007889 0.41512 7.21868
168 5GUD CIT 0.002221 0.40589 7.21868
169 5GZ6 7C3 0.003876 0.42683 7.36196
170 5GZ6 NDP 0.006235 0.42379 7.36196
171 5U5G NAP 0.001252 0.4327 7.45763
172 1O8B ABF 0.03211 0.41609 7.76256
173 5VN0 NAI 0.003222 0.42159 7.9918
174 4EMI NAD 0.000883 0.42453 8.53659
175 1ZMD NAI 0.006243 0.41229 9.07173
176 5JE8 NAD 0.0005088 0.45812 9.27152
177 3T31 FAD 0.00197 0.40833 9.38215
178 3T31 DCQ 0.002193 0.40826 9.38215
179 1KEV NDP 0.0004426 0.40243 9.40171
180 1YS4 NAP 0.000005633 0.41634 9.60452
181 3OID NDP 0.0001763 0.41042 10.0775
182 3LST SAH 0.03989 0.40396 10.3448
183 3W9F I3P 0.03577 0.42887 11.9231
184 5N53 8NB 0.03607 0.41898 12.3077
185 2DT5 NAD 0.00003267 0.49605 12.3223
186 3QWI CUE 0.0006333 0.41398 12.5926
187 1S9D AFB 0.0498 0.40221 12.8049
188 4YEE 4CQ 0.04573 0.41149 13.3333
189 2JAP NDP 0.002728 0.41408 13.7652
190 1EZ4 NAD 0.0005989 0.45182 14.1509
191 1DLJ UGA 0.0002315 0.4371 14.1791
192 1DLJ NAI 0.0006963 0.42059 14.1791
193 3WLE NAD 0.0005188 0.40639 14.3695
194 3UPY FOM 0.004747 0.47719 15.0562
195 1E6W NAD 0.003471 0.41246 15.7692
196 4XB2 HSE 0.00003006 0.43342 30.4478
Pocket No.: 3; Query (leader) PDB : 3WQQ; Ligand: NDP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3wqq.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3WQQ; Ligand: IB3; 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: 3wqq.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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