Receptor
PDB id Resolution Class Description Source Keywords
4Y67 1.6 Å EC: 1.1.1.267 STRUCTURE OF PLASMODIUM FALCIPARUM DXR IN COMPLEX WITH A BET SUBSTITUTED FOSMIDOMYCIN ANALOGUE, RC176, AND MANGANESE PLASMODIUM FALCIPARUM ENZYME-INHIBITOR COMPLEX MEP PATHWAY ISOPRENOID BIOSYNTHESOXIDOREDUCTASE
Ref.: SYNTHESIS AND BIOACTIVITY OF BETA-SUBSTITUTED FOSMI ANALOGUES TARGETING 1-DEOXY-D-XYLULOSE-5-PHOSPHATE REDUCTOISOMERASE. J.MED.CHEM. V. 58 2988 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RC5 B:501;
A:501;
 Valid;
Valid;
 none;
none;
 ic50 = 0.117 uM
315.302 C14 H22 N O5 P CN(C(...
MN A:502;
B:502;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KP7 2 Å EC: 1.1.1.267 STRUCTURE OF PLASMODIUM ISPC IN COMPLEX WITH A BETA-THIA-ISO DERIVATIVE OF FOSMIDOMYCIN PLASMODIUM FALCIPARUM DXP PATHWAY DRUG OPTIMIZATION NON-COVALENT INHIBITION MALTUBERCULOSIS ROSSMANN FOLD REDUCTOISOMERASE NADPH BINDINAPICOPLAST OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: ISPC AS TARGET FOR ANTIINFECTIVE DRUG DISCOVERY: SY ENANTIOMERIC SEPARATION, AND STRUCTURAL BIOLOGY OF FOSMIDOMYCIN THIA ISOSTERS. J.MED.CHEM. V. 56 8151 2013
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4Y6P ic50 = 0.069 uM R77 C15 H24 N O5 P CN(C(=O)C[....
2 5JMP ic50 = 0.067 uM LC7 C14 H21 F N O5 P CN(C(=O)C[....
3 5JMW ic50 = 0.175 uM L50 C15 H24 N O5 P Cc1ccc(cc1....
4 5JBI ic50 = 0.12 uM 6J8 C15 H24 N O6 P CN(C(=O)C[....
5 4Y6R ic50 = 3.3 uM RF7 C11 H16 N O5 P CN(C(=O)C[....
6 4KP7 ic50 = 9.4 nM 1UQ C10 H14 N O5 P S CN(C(=O)CS....
7 4GAE Ki = 0.013 uM FOQ C10 H15 N2 O5 P CC(=O)N(CC....
8 4Y67 ic50 = 0.117 uM RC5 C14 H22 N O5 P CN(C(=O)C[....
9 5JO0 ic50 = 0.05 uM L56 C15 H24 N O5 P Cc1cccc(c1....
10 5JAZ ic50 = 0.28 uM LC5 C18 H24 N O5 P CN(C(=O)C[....
11 4Y6S ic50 = 9.3 uM 48S C12 H18 N O5 P Cc1ccc(cc1....
12 5JC1 ic50 = 0.15 uM 6JB C15 H24 N O6 P CN(C(=O)C[....
13 5JNL ic50 = 0.27 uM L54 C15 H21 F3 N O5 P CN(C(=O)C[....
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: RC5; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 RC5 1 1
2 R77 0.821429 1
3 L50 0.754386 0.98
4 6J8 0.716667 0.875
5 L54 0.693548 0.942308
6 L56 0.677419 0.960784
7 LC7 0.646154 0.907407
8 6JB 0.626866 0.875
9 LC5 0.547945 0.924528
10 RF7 0.460317 0.9
11 8XZ 0.432836 0.627451
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KP7; Ligand: 1UQ; Similar sites found: 257
This union binding pocket(no: 1) in the query (biounit: 4kp7.bio1) has 49 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1E5Q NDP 0.0009699 0.43923 0.936768
2 1GET NAP 0.001825 0.4144 0.936768
3 1GET FAD 0.002315 0.40944 0.936768
4 4RSE A6V 0.03334 0.4033 1.17096
5 2ZJ1 NAD 0.0003504 0.40199 1.17096
6 2ZJ1 ARJ 0.0003587 0.40138 1.17096
7 5KVS NAP 0.003156 0.42964 1.2987
8 5LD5 NAD 0.001615 0.44544 1.39665
9 1DJN ADP 0.01147 0.40805 1.40515
10 3KB6 NAD 0.0004252 0.45685 1.49701
11 5H81 NAP 0.003682 0.43285 1.54242
12 1X87 NAD 0.003208 0.43237 1.63339
13 5VKT NAP 0.001059 0.43486 1.63934
14 3NJ4 AFX 0.002967 0.42617 1.63934
15 3GD4 NAD 0.004779 0.42477 1.63934
16 3NJ4 NAD 0.003232 0.42477 1.63934
17 4TXI FAD 0.004646 0.40474 1.63934
18 4BWL MN9 0.0424 0.41622 1.64474
19 1X9I G6Q 0.01916 0.42219 1.65563
20 2YVJ NAI 0.001589 0.46024 1.71569
21 3H55 GLA 0.03746 0.40705 1.75
22 2DBZ NAP 0.0004515 0.45261 1.79641
23 2GLX NDP 0.005372 0.41969 1.80723
24 1MV8 NAD 0.001066 0.44355 1.87354
25 1U8X NAD 0.004444 0.41772 1.87354
26 1QMG APX 0.007298 0.4167 1.87354
27 1Y8Q ATP 0.006427 0.41632 1.87354
28 1OBB NAD 0.006811 0.41523 1.87354
29 3M89 GSP 0.04416 0.40331 1.87354
30 1BW9 NAD 0.0004088 0.47545 1.96629
31 1C1X NAD 0.0006772 0.45175 1.97183
32 3I6I NDP 0.00206 0.40481 2.02312
33 5JDC NAP 0.003972 0.41455 2.08333
34 4CLO NAP 0.004817 0.41367 2.08333
35 5JCJ NAP 0.004204 0.41355 2.08333
36 3BMO NAP 0.004548 0.41218 2.08333
37 3JQA NAP 0.005297 0.41198 2.08333
38 3JQ7 NAP 0.005426 0.41155 2.08333
39 4CM4 NAP 0.00525 0.40966 2.08333
40 3JQB NAP 0.006101 0.40946 2.08333
41 3BMQ NAP 0.00486 0.40859 2.08333
42 4CM8 NAP 0.005609 0.4085 2.08333
43 4CLR NAP 0.005728 0.40813 2.08333
44 4CME NAP 0.005855 0.40775 2.08333
45 4CM9 NAP 0.005191 0.40746 2.08333
46 3JQF NAP 0.005286 0.40714 2.08333
47 3JQ8 NAP 0.005682 0.4059 2.08333
48 3BMN NAP 0.006219 0.40434 2.08333
49 3JQG NAP 0.00832 0.40392 2.08333
50 4CMI NAP 0.007621 0.40312 2.08333
51 1HYH NAD 0.0006745 0.43976 2.10773
52 3S5W NAP 0.03156 0.4045 2.10773
53 1D1T NAD 0.0005335 0.44089 2.14477
54 2F1K NAP 0.0002193 0.47212 2.15054
55 3SJU NDP 0.003796 0.41045 2.15054
56 2HK9 ATR 0.0008805 0.4963 2.18182
57 2HK9 NAP 0.0001208 0.4829 2.18182
58 3ABI NAD 0.0001262 0.47149 2.19178
59 5KKA 6V0 0.0004776 0.44274 2.24359
60 1O94 ADP 0.009061 0.40988 2.27273
61 1CDO NAD 0.000729 0.45042 2.34192
62 2GV8 NDP 0.01061 0.40691 2.34192
63 2PV7 NAD 0.0002214 0.46845 2.34899
64 3G89 SAM 0.03434 0.40576 2.40964
65 2HJR APR 0.0004856 0.46831 2.43902
66 4DPL NAP 0.00002783 0.49751 2.50696
67 4K28 NAD 0.0002916 0.47052 2.60223
68 4XZ3 COA 0.003493 0.43075 2.6087
69 5A3B APR 0.006426 0.41104 2.64026
70 1ZH8 NAP 0.001786 0.43133 2.64706
71 4BVA NDP 0.0005682 0.44267 2.68657
72 4BVA T3 0.001262 0.41231 2.68657
73 2AHR NAP 0.00185 0.42265 2.7027
74 5JAQ NAI 0.001351 0.40912 2.70936
75 1K3T BRZ 0.0006311 0.43538 2.78552
76 1V59 NAD 0.009488 0.43794 2.8103
77 3BF1 PAU 0.03899 0.40614 2.81124
78 1LSS NAD 0.001132 0.45938 2.85714
79 5L95 AMP 0.0001679 0.50155 2.86738
80 5CAE COA 0.0001929 0.48192 2.8754
81 5CAE SIN 0.0005772 0.43684 2.8754
82 4D79 ATP 0.0004882 0.48443 2.89855
83 3NGL NAP 0.0113 0.41389 2.89855
84 4D3F NAP 0.001625 0.44871 2.90323
85 2YYY NAP 0.0001989 0.46695 2.91545
86 1E3I CXF 0.0003797 0.43569 2.92553
87 3V1Y NAD 0.000897 0.44667 2.96736
88 3L4S NAD 0.003018 0.41195 2.97619
89 3L4S 3PG 0.00333 0.40801 2.97619
90 1J49 NAD 0.0003855 0.45537 3.003
91 1PZG A3D 0.001499 0.41185 3.02115
92 2EV9 NAP 0.0002941 0.45084 3.04183
93 2EV9 SKM 0.0002941 0.45084 3.04183
94 4OSP NAP 0.001963 0.42689 3.04183
95 1LJ8 NAD 0.009497 0.41444 3.0445
96 1M2W NAD 0.01243 0.40652 3.0445
97 2ZAT NAP 0.003267 0.41544 3.07692
98 4JK3 NAD 0.0003536 0.46349 3.0888
99 4CJX NAP 0.001055 0.44688 3.1348
100 2VHW NAI 0.0001457 0.45075 3.18302
101 1P31 EPU 0.01247 0.41792 3.27869
102 3CGD FAD 0.002137 0.41691 3.27869
103 3CGD COA 0.002137 0.41691 3.27869
104 3CGD NAD 0.002137 0.41691 3.27869
105 5VN0 NAI 0.005135 0.4151 3.27869
106 1E3W NAD 0.004696 0.40919 3.27869
107 1Q7B NAP 0.005661 0.40596 3.27869
108 1E6W NAD 0.006561 0.40341 3.27869
109 4CQM NAP 0.007737 0.40056 3.27869
110 1Z82 NDP 0.006714 0.40775 3.28358
111 3GFB NAD 0.009447 0.40166 3.42857
112 3TWO NDP 0.0007387 0.42767 3.51288
113 2DKN NAI 0.008168 0.4019 3.52941
114 3VY6 BGC BGC 0.0264 0.40345 3.5461
115 2VYN NAD 0.0007779 0.44309 3.59281
116 3CIF G3H 0.0002056 0.41085 3.62117
117 4E5N NAD 0.0003691 0.44998 3.63636
118 3WV8 ATP 0.002761 0.44526 3.66972
119 1MUU NAD 0.001351 0.44234 3.66972
120 5UAV TFB 0.0001409 0.41714 3.72671
121 5UAV NDP 0.0001409 0.41714 3.72671
122 4YCA NDP 0.002278 0.42981 3.7415
123 5TE1 7A2 0.03733 0.4142 3.74707
124 5E4R NAP 0.004978 0.41059 3.74707
125 1JAY NAP 0.0003583 0.478 3.77358
126 2GZ3 NAP 0.0001077 0.44263 3.82514
127 1NVT NAP 0.00356 0.42739 3.83275
128 3WMX NAD 0.009069 0.40006 3.91061
129 1VM6 NAD 0.000124 0.48623 3.94737
130 1YKF NAP 0.000736 0.44112 3.97727
131 3ICT ADP 0.001857 0.47434 3.98126
132 1GQ2 NAP 0.0002353 0.46401 3.98126
133 4JBI NDP 0.00337 0.42552 4.05405
134 4EUE NAI 0.001103 0.42876 4.06699
135 5U5G NAP 0.003639 0.41608 4.0678
136 4JJF N2I 0.007472 0.40117 4.06977
137 2V6G NAP 0.0009252 0.4344 4.12088
138 4XDY NAI 0.006526 0.41076 4.14201
139 2CVZ NDP 0.0009037 0.44653 4.15225
140 1I36 NAP 0.001188 0.45478 4.16667
141 3VPH NAD 0.001535 0.42075 4.19355
142 1ZEM NAD 0.003226 0.42352 4.19847
143 4HXY NDP 0.003153 0.4136 4.21546
144 2CVQ NDP 0.0008682 0.44117 4.28135
145 2DUR MAN MAN 0.02721 0.40748 4.34783
146 4MDH NAD 0.003232 0.42078 4.49102
147 5MDH NAD 0.00368 0.41846 4.5045
148 3AI3 SOE 0.04609 0.41295 4.56274
149 1DIG NAP 0.002573 0.41462 4.57516
150 1DIG L37 0.003031 0.40956 4.57516
151 2DC1 NAD 0.001662 0.43262 4.66102
152 4XDZ NDP 0.002671 0.4298 4.66472
153 3LU1 NAD 0.004676 0.40691 4.67033
154 3WUR O4B 0.02586 0.40887 4.67836
155 5M67 ADE 0.0005418 0.41912 4.68384
156 5M67 3D1 0.0006151 0.41728 4.68384
157 5M67 NAD 0.0006526 0.41642 4.68384
158 4A0S NAP 0.003026 0.4143 4.68384
159 3OA2 NAD 0.0008242 0.44208 4.71698
160 1KYQ NAD 0.0004733 0.48962 4.74453
161 1NYT NAP 0.0004995 0.46063 4.79705
162 3IHG FAD 0.00342 0.41717 4.91803
163 1YQD NAP 0.00204 0.41608 4.91803
164 2WPF FAD 0.005716 0.40813 4.91803
165 2WPF WPF 0.006886 0.40651 4.91803
166 1XG5 NAP 0.003108 0.41385 5.01792
167 4O0L NDP 0.003744 0.41069 5.09091
168 2I3G NAP 0.00001939 0.49992 5.11364
169 1P77 ATR 0.0002453 0.53861 5.14706
170 4PIV NDP 0.007534 0.4057 5.15223
171 4RDH AMP 0.001052 0.47737 5.20833
172 1H5Q NAP 0.001757 0.42352 5.28302
173 5GT9 NAP 0.002494 0.41758 5.32319
174 1WDK NAD 0.00137 0.44857 5.38462
175 5JE8 NAD 0.0005676 0.45828 5.38642
176 5DN9 NAD 0.001329 0.42313 5.49451
177 3MJE NDP 0.004807 0.40878 5.62061
178 4GKV NAD 0.001131 0.42329 5.65476
179 2HFU MEV 0.03117 0.42311 5.72289
180 1NVM NAD 0.0000715 0.4778 5.76923
181 4ZNO SUC 0.01461 0.42904 5.8548
182 2BRY FAD 0.004272 0.40391 5.8548
183 5TUK FAD 0.007041 0.4069 5.88235
184 1OMO NAD 0.001182 0.44803 5.90062
185 5X62 SAH 0.02729 0.40461 5.91133
186 3ORF NAD 0.003365 0.41745 5.9761
187 1CER NAD 0.002899 0.42545 6.0423
188 4L8V NAP 0.0001246 0.40466 6.23145
189 4XYB NDP 0.003983 0.40288 6.39386
190 1GUZ NAD 0.001652 0.42991 6.45161
191 2DT5 NAD 0.00005765 0.48861 6.63507
192 1VI2 NAD 0.0007337 0.46411 6.66667
193 5FI3 NAP 0.001309 0.43121 6.72269
194 1X14 NAD 0.008799 0.42846 6.73317
195 2Q0L NAP 0.02642 0.40834 6.75241
196 1BXK NAD 0.007848 0.4026 6.76056
197 5DOZ NDP 0.0006194 0.43568 6.80473
198 1NPD NAD 0.0004768 0.465 6.94444
199 1FK8 NAD 0.005106 0.41787 7.00389
200 5GZ6 7C3 0.003408 0.43122 7.36196
201 5GZ6 NDP 0.006196 0.4258 7.36196
202 3OJO NAD 0.0001476 0.49096 7.49415
203 4XQC NAD 0.0002084 0.42776 7.49415
204 4XQC 13D 0.0002853 0.4202 7.49415
205 1GY8 NAD 0.005038 0.40564 7.55667
206 2GCG NDP 0.002445 0.42305 7.57576
207 1LUA NAP 0.003855 0.43518 7.66551
208 1ZQ9 SAM 0.00232 0.45248 7.7193
209 1ORR NAD 0.002946 0.41003 7.78098
210 3JV7 NAD 0.002456 0.42036 7.82609
211 2D2I NAP 0.00314 0.43278 7.89474
212 5GUD 2IT 0.001241 0.41478 7.96253
213 5GUD NDP 0.001681 0.40583 7.96253
214 5GUD CIT 0.003389 0.40123 7.96253
215 3L9W GSH 0.002506 0.42262 7.99031
216 3L9W AMP 0.00376 0.41061 7.99031
217 2JK0 ASP 0.04171 0.41759 8
218 1F8G NAD 0.01583 0.40449 8.07292
219 2G5C NAD 0.002816 0.41801 8.18505
220 1LLU NAD 0.0007393 0.43018 8.18713
221 5BTX CMP 0.02378 0.4039 8.21918
222 4R5M NAP 0.0005015 0.45077 8.51064
223 4R5M 4NO 0.0004999 0.44484 8.51064
224 1L7N ALF 0.04199 0.41852 8.53081
225 4Q4X SIA 0.02845 0.42465 8.69565
226 2VT3 ATP 0.0002289 0.52096 8.83721
227 3B20 NAD 0.005271 0.42004 8.84956
228 1KEV NDP 0.0004198 0.43935 9.40171
229 1VL8 NAP 0.002484 0.41284 9.73783
230 4II2 ATP 0.004769 0.43098 9.81595
231 1ZMD NAI 0.005532 0.41639 10.0703
232 3WLE NAD 0.0005689 0.42932 10.5572
233 1YRO UDP 0.03287 0.41032 10.5691
234 2Q46 NAP 0.0002844 0.4607 10.6719
235 4RQU NAD 0.0006441 0.4464 10.9333
236 4XBT FLC 0.01298 0.42029 10.9677
237 4XBT 3ZQ 0.01523 0.41692 10.9677
238 1U1I NAD 0.00366 0.40425 10.9694
239 1WP4 NDP 0.0004591 0.45549 11.4187
240 2JAP NDP 0.00612 0.40234 11.7409
241 3W9F I3P 0.04117 0.418 11.9231
242 3QWI NAP 0.0005366 0.4408 12.5926
243 3QWI CUE 0.0007409 0.41382 12.5926
244 5L53 NAP 0.008239 0.41721 13.2716
245 5T9F NAP 0.003244 0.40192 13.2841
246 4YEE 4CQ 0.04387 0.4151 13.3333
247 1EZ4 NAD 0.001158 0.44204 14.1509
248 3CYQ AMU 0.04042 0.42174 14.4928
249 3UPY FOM 0.003924 0.48369 14.9883
250 1M0S CIT 0.03964 0.41277 15.9817
251 5JCM FAD 0.001686 0.41289 17.5644
252 5JCM ISD 0.001765 0.41289 17.5644
253 5JCM NAD 0.002733 0.40624 17.5644
254 2OOR NAD 0.01734 0.40271 17.8161
255 3FGZ BEF 0.03996 0.40944 24.2188
256 3QV1 NAD 0.0009696 0.44843 26.8293
257 4XB2 HSE 0.00006893 0.41572 30.4478
Pocket No.: 2; Query (leader) PDB : 4KP7; Ligand: 1UQ; 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: 4kp7.bio1) has 48 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4KP7; Ligand: NAP; Similar sites found: 285
This union binding pocket(no: 3) in the query (biounit: 4kp7.bio1) has 48 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1E5Q NDP 0.001085 0.44117 0.936768
2 1GET NAP 0.001796 0.4075 0.936768
3 1GET FAD 0.002363 0.40219 0.936768
4 2ZJ1 NAD 0.000431 0.40567 1.17096
5 2ZJ1 ARJ 0.0004357 0.40562 1.17096
6 4RSE A6V 0.03847 0.40331 1.17096
7 5KVS NAP 0.003427 0.43175 1.2987
8 5KVS 6XR 0.002803 0.41454 1.2987
9 5LD5 NAD 0.001833 0.44681 1.39665
10 1DJN ADP 0.01189 0.41075 1.40515
11 2CI5 HCS 0.02531 0.42831 1.40845
12 3KB6 NAD 0.0003888 0.46257 1.49701
13 5H81 NAP 0.002618 0.44317 1.54242
14 3HAD NAD 0.0007989 0.40211 1.62338
15 1X87 NAD 0.003751 0.43301 1.63339
16 5VKT NAP 0.001168 0.43706 1.63934
17 3GD4 NAD 0.004156 0.43104 1.63934
18 3NJ4 AFX 0.003908 0.41507 1.63934
19 3NJ4 NAD 0.004085 0.41437 1.63934
20 4TXI FAD 0.004311 0.40958 1.63934
21 4BWL MN9 0.03849 0.42166 1.64474
22 1X9I G6Q 0.02371 0.42061 1.65563
23 2X5D PLP 0.04131 0.42022 1.69903
24 2YVJ NAI 0.001925 0.46008 1.71569
25 3H55 GLA 0.04737 0.40478 1.75
26 3RGA LSB 0.02871 0.40973 1.76678
27 2DBZ NAP 0.0004445 0.45697 1.79641
28 2GLX NDP 0.005002 0.42458 1.80723
29 4K26 NDP 0.007592 0.40214 1.81159
30 1MV8 NAD 0.001057 0.4476 1.87354
31 1U8X NAD 0.003758 0.42438 1.87354
32 1QMG APX 0.007201 0.42043 1.87354
33 1OBB NAD 0.006564 0.41943 1.87354
34 1Y8Q ATP 0.007314 0.41738 1.87354
35 3M89 GSP 0.041 0.4081 1.87354
36 1BW9 NAD 0.0003683 0.4816 1.96629
37 1C1X NAD 0.0006187 0.4574 1.97183
38 3I6I NDP 0.001881 0.40998 2.02312
39 5JDC NAP 0.004364 0.41649 2.08333
40 3JQA NAP 0.005369 0.41528 2.08333
41 3BMO NAP 0.00491 0.4144 2.08333
42 5JCJ NAP 0.004955 0.41424 2.08333
43 3JQ7 NAP 0.005753 0.41404 2.08333
44 4CLO NAP 0.006034 0.41318 2.08333
45 3JQB NAP 0.00615 0.41283 2.08333
46 4CM4 NAP 0.005563 0.41218 2.08333
47 3BMQ NAP 0.004957 0.41182 2.08333
48 4CM8 NAP 0.005901 0.41113 2.08333
49 4CM9 NAP 0.005212 0.41094 2.08333
50 3JQF NAP 0.005687 0.40942 2.08333
51 4CLR NAP 0.006549 0.40928 2.08333
52 4CME NAP 0.00656 0.40925 2.08333
53 3JQ8 NAP 0.005947 0.40863 2.08333
54 4CMI NAP 0.007154 0.40771 2.08333
55 3JQG NAP 0.009043 0.40587 2.08333
56 3BMN NAP 0.00698 0.40583 2.08333
57 1HYH NAD 0.000671 0.44385 2.10773
58 3S5W FAD 0.005635 0.40728 2.10773
59 3S5W NAP 0.04284 0.40393 2.10773
60 1D1T NAD 0.0005862 0.44335 2.14477
61 2F1K NAP 0.0002096 0.4772 2.15054
62 3SJU NDP 0.003556 0.41519 2.15054
63 2HK9 ATR 0.0008615 0.50074 2.18182
64 2HK9 NAP 0.0001568 0.48251 2.18182
65 3ABI NAD 0.0001522 0.47258 2.19178
66 5KKA 6V0 0.0004123 0.4493 2.24359
67 1O94 ADP 0.009606 0.4122 2.27273
68 1CDO NAD 0.0007701 0.45339 2.34192
69 2GV8 NDP 0.009607 0.4122 2.34192
70 5ABF XRJ 0.03498 0.4054 2.34192
71 2PV7 NAD 0.0002485 0.47062 2.34899
72 3RJ5 NAD 0.003362 0.40096 2.3622
73 3G89 SAM 0.03823 0.40649 2.40964
74 2HJR APR 0.0004789 0.47265 2.43902
75 4DPL NAP 0.00002565 0.50362 2.50696
76 4K28 NAD 0.0002303 0.47909 2.60223
77 4XZ3 COA 0.003678 0.4334 2.6087
78 5A3B APR 0.009124 0.40811 2.64026
79 1ZH8 NAP 0.002161 0.43169 2.64706
80 4BVA NDP 0.0005554 0.44709 2.68657
81 4BVA T3 0.001235 0.41651 2.68657
82 2AHR NAP 0.002313 0.42259 2.7027
83 5JAQ NAI 0.001365 0.41281 2.70936
84 1K3T BRZ 0.0008097 0.43524 2.78552
85 1V59 NAD 0.011 0.43803 2.8103
86 3BF1 PAU 0.04084 0.40819 2.81124
87 1LSS NAD 0.001254 0.46121 2.85714
88 5L95 AMP 0.0001837 0.50403 2.86738
89 5CAE COA 0.0002114 0.48445 2.8754
90 5CAE SIN 0.00064 0.43916 2.8754
91 4D79 ATP 0.0005713 0.48524 2.89855
92 3NGL NAP 0.009446 0.42087 2.89855
93 4D3F NAP 0.001724 0.45135 2.90323
94 2YYY NAP 0.0002502 0.46715 2.91545
95 1E3I CXF 0.0004984 0.43547 2.92553
96 3V1Y NAD 0.001245 0.44461 2.96736
97 3L4S NAD 0.003818 0.41164 2.97619
98 3L4S 3PG 0.004238 0.40764 2.97619
99 1J49 NAD 0.0003495 0.46123 3.003
100 1PZG A3D 0.001591 0.41473 3.02115
101 2EV9 SKM 0.0002174 0.46013 3.04183
102 2EV9 NAP 0.0002174 0.46013 3.04183
103 4OSP NAP 0.001846 0.43174 3.04183
104 1LJ8 NAD 0.009152 0.41859 3.0445
105 1M2W NAD 0.01275 0.40939 3.0445
106 2B4Q NAP 0.008716 0.40195 3.0445
107 2ZAT NAP 0.003032 0.42041 3.07692
108 4JK3 NAD 0.0003613 0.46724 3.0888
109 4CJX NAP 0.0007277 0.45769 3.1348
110 2VHW NAI 0.0001761 0.45206 3.18302
111 5VN0 NAI 0.00156 0.44048 3.27869
112 1P31 EPU 0.01391 0.41901 3.27869
113 1E3W NAD 0.004003 0.41555 3.27869
114 1Q7B NAP 0.006029 0.40839 3.27869
115 1E6W NAD 0.006068 0.40828 3.27869
116 3CGD NAD 0.002428 0.408 3.27869
117 3CGD FAD 0.002428 0.408 3.27869
118 3CGD COA 0.002428 0.408 3.27869
119 4CQM NAP 0.007329 0.40498 3.27869
120 1Z82 NDP 0.005969 0.41337 3.28358
121 3GFB NAD 0.009858 0.40431 3.42857
122 3TWO NDP 0.0008469 0.42943 3.51288
123 2DKN NAI 0.008038 0.40564 3.52941
124 2VYN NAD 0.0009976 0.44265 3.59281
125 2Z77 HE7 0.02406 0.40476 3.59712
126 4E5N NAD 0.0004379 0.45117 3.63636
127 3WV8 ATP 0.003033 0.44704 3.66972
128 1MUU NAD 0.001422 0.44523 3.66972
129 5UAV NDP 0.0001502 0.40407 3.72671
130 5UAV TFB 0.0001502 0.40407 3.72671
131 4YCA NDP 0.00258 0.43127 3.7415
132 5TE1 7A2 0.04318 0.41382 3.74707
133 5E4R NAP 0.006094 0.41056 3.74707
134 1JAY NAP 0.0003955 0.4802 3.77358
135 2GZ3 NAP 0.0001484 0.429 3.82514
136 1NVT NAP 0.003195 0.43308 3.83275
137 3WMX NAD 0.009515 0.40264 3.91061
138 4MUQ 2D8 0.03591 0.41114 3.92157
139 1VM6 NAD 0.0001228 0.49078 3.94737
140 1YKF NAP 0.0007527 0.44471 3.97727
141 3ICT ADP 0.002236 0.47393 3.98126
142 1GQ2 NAP 0.000262 0.46633 3.98126
143 3FWN ATR 0.002981 0.41125 3.98126
144 1SW1 PBE 0.03675 0.42329 4
145 4JBI NDP 0.004066 0.42567 4.05405
146 4EUE NAI 0.0009081 0.43595 4.06699
147 5U5G NAP 0.003208 0.42195 4.0678
148 4JJF N2I 0.006837 0.40619 4.06977
149 5D4V SAH 0.02293 0.40047 4.10448
150 2V6G NAP 0.001109 0.43523 4.12088
151 4XDY NAI 0.007243 0.41235 4.14201
152 2CVZ NDP 0.0009341 0.44986 4.15225
153 1I36 NAP 0.001228 0.45801 4.16667
154 3VPH NAD 0.001509 0.42486 4.19355
155 3VPH OXM 0.004585 0.40208 4.19355
156 1ZEM NAD 0.003372 0.42637 4.19847
157 4HXY NDP 0.003045 0.41786 4.21546
158 2CVQ NDP 0.0008712 0.44505 4.28135
159 4MDH NAD 0.003012 0.4257 4.49102
160 3OBK PBG 0.0453 0.40268 4.49438
161 5MDH NAD 0.003392 0.42356 4.5045
162 1DIG NAP 0.002631 0.41795 4.57516
163 1DIG L37 0.003102 0.41284 4.57516
164 2DC1 NAD 0.001537 0.43782 4.66102
165 4XDZ NDP 0.003295 0.42959 4.66472
166 3LU1 NAD 0.009088 0.40121 4.67033
167 3WUR O4B 0.03298 0.40452 4.67836
168 4A0S NAP 0.003633 0.41483 4.68384
169 5M67 ADE 0.0006763 0.40804 4.68384
170 5M67 3D1 0.0008771 0.40445 4.68384
171 5M67 NAD 0.0009565 0.40325 4.68384
172 3OA2 NAD 0.000951 0.4435 4.71698
173 2C91 TLA 0.04786 0.40601 4.73373
174 1KYQ NAD 0.0004863 0.49312 4.74453
175 1NYT NAP 0.0005727 0.46215 4.79705
176 3IHG FAD 0.004035 0.41788 4.91803
177 1YQD NAP 0.002533 0.41622 4.91803
178 5MQ6 NDP 0.01659 0.40428 4.91803
179 2FR1 NDP 0.006187 0.40346 4.91803
180 2WPF FAD 0.005258 0.40311 4.91803
181 2WPF WPF 0.006932 0.40025 4.91803
182 1XG5 NAP 0.001026 0.43655 5.01792
183 4O0L NDP 0.003936 0.41345 5.09091
184 3O7W SAM 0.03204 0.41044 5.10204
185 2I3G NAP 0.00002102 0.5033 5.11364
186 1P77 ATR 0.000281 0.53955 5.14706
187 4PIV NDP 0.00835 0.4005 5.15223
188 4RDH AMP 0.001231 0.47787 5.20833
189 1H5Q NAP 0.001834 0.42657 5.28302
190 5GT9 NAP 0.00253 0.42105 5.32319
191 1WDK NAD 0.001286 0.45363 5.38462
192 5JE8 NAD 0.0006435 0.45998 5.38642
193 4P6C RES 0.03191 0.41054 5.46218
194 5DN9 NAD 0.001453 0.4255 5.49451
195 2BP1 FLC 0.01218 0.43458 5.55556
196 3MJE NDP 0.004623 0.41303 5.62061
197 4GKV NAD 0.001283 0.4251 5.65476
198 2HFU MEV 0.04239 0.41844 5.72289
199 2BD0 NAP 0.006038 0.40387 5.7377
200 1NVM NAD 0.00006622 0.4836 5.76923
201 4ZNO SUC 0.009975 0.45093 5.8548
202 2BRY FAD 0.004128 0.40808 5.8548
203 2Q1W NAD 0.006462 0.40059 5.8548
204 5TUK FAD 0.008717 0.40653 5.88235
205 1OMO NAD 0.001151 0.4524 5.90062
206 5X62 SAH 0.03029 0.40557 5.91133
207 3ORF NAD 0.003934 0.41833 5.9761
208 1CER NAD 0.003319 0.42666 6.0423
209 4XYB NDP 0.004502 0.40447 6.39386
210 1GUZ NAD 0.001464 0.43586 6.45161
211 2DT5 NAD 0.00006166 0.49196 6.63507
212 1VI2 NAD 0.0009068 0.46395 6.66667
213 5FI3 NAP 0.001521 0.43244 6.72269
214 4IF4 BEF 0.03715 0.41993 6.73077
215 1X14 NAD 0.008333 0.43305 6.73317
216 2Q0L NAP 0.0251 0.41266 6.75241
217 1BXK NAD 0.007548 0.40676 6.76056
218 5DOZ NDP 0.001005 0.43163 6.80473
219 1SW0 PGA 0.02432 0.42003 6.85484
220 1NPD NAD 0.0005765 0.46548 6.94444
221 1FK8 NAD 0.004018 0.42589 7.00389
222 5GZ6 7C3 0.004226 0.43071 7.36196
223 5GZ6 NDP 0.006722 0.42768 7.36196
224 3OJO NAD 0.0001704 0.49253 7.49415
225 4XQC NAD 0.0002226 0.43106 7.49415
226 4XQC 13D 0.0002932 0.42488 7.49415
227 1GY8 NAD 0.005423 0.40793 7.55667
228 2GCG NDP 0.002098 0.42948 7.57576
229 1O5I NAD 0.02725 0.4022 7.63052
230 1LUA NAP 0.003903 0.43855 7.66551
231 1ZQ9 SAM 0.002247 0.45687 7.7193
232 1ORR NAD 0.002833 0.41436 7.78098
233 3JV7 NAD 0.002917 0.42108 7.82609
234 2D2I NAP 0.003408 0.43487 7.89474
235 5GUD 2IT 0.00111 0.4204 7.96253
236 5GUD NDP 0.001216 0.41459 7.96253
237 5GUD CIT 0.003293 0.40534 7.96253
238 3L9W GSH 0.001569 0.43463 7.99031
239 3L9W AMP 0.002371 0.42217 7.99031
240 2JK0 ASP 0.0365 0.42463 8
241 1F8G NAD 0.01057 0.41577 8.07292
242 2G5C NAD 0.002856 0.42145 8.18505
243 1LLU NAD 0.0009137 0.43068 8.18713
244 1L7E NAI 0.01678 0.40159 8.33333
245 4R5M NAP 0.0006641 0.44986 8.51064
246 4R5M 4NO 0.0005759 0.44647 8.51064
247 1L7N ALF 0.04296 0.4215 8.53081
248 2VT3 ATP 0.0002151 0.52659 8.83721
249 3B20 NAD 0.005812 0.42174 8.84956
250 1RPN NDP 0.007485 0.40023 9.25373
251 1KEV NDP 0.0004805 0.44123 9.40171
252 1VL8 NAP 0.00272 0.41504 9.73783
253 1VCE SAH 0.0231 0.40841 9.81132
254 4II2 ATP 0.005664 0.43111 9.81595
255 5AHO TLA 0.04576 0.40217 9.82143
256 1U7T NAD 0.0114 0.40169 9.96169
257 1ZMD NAI 0.006781 0.41614 10.0703
258 4U98 ACP 0.03777 0.40372 10.5386
259 3WLE NAD 0.0006715 0.43071 10.5572
260 2Q46 NAP 0.0003621 0.4606 10.6719
261 4RQU NAD 0.0006684 0.44975 10.9333
262 4XBT FLC 0.01486 0.42077 10.9677
263 4XBT 3ZQ 0.0164 0.41868 10.9677
264 1U1I NAD 0.003596 0.40817 10.9694
265 1WP4 NDP 0.0003722 0.46335 11.4187
266 2JAP NDP 0.005832 0.40668 11.7409
267 3W9F I3P 0.04186 0.42185 11.9231
268 3QWI NAP 0.0005999 0.44296 12.5926
269 3QWI CUE 0.0008512 0.41573 12.5926
270 3EW2 BTN 0.0493 0.40714 12.5926
271 5OCA 9QZ 0.02896 0.43056 12.6984
272 5L53 NAP 0.008814 0.41933 13.2716
273 5T9F NAP 0.002974 0.40697 13.2841
274 5T9F TYR 0.00277 0.40601 13.2841
275 1EZ4 NAD 0.001029 0.44808 14.1509
276 3UPY FOM 0.005298 0.47774 14.9883
277 1M0S CIT 0.03978 0.41579 15.9817
278 5JCM NAD 0.001157 0.41183 17.5644
279 5JCM FAD 0.001664 0.40588 17.5644
280 5JCM ISD 0.001747 0.40588 17.5644
281 2OOR NAD 0.01293 0.41178 17.8161
282 1P0Z FLC 0.03218 0.42486 19.084
283 3FGZ BEF 0.03692 0.41655 24.2188
284 3QV1 NAD 0.001132 0.44947 26.8293
285 4XB2 HSE 0.00006989 0.40293 30.4478
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