Receptor
PDB id Resolution Class Description Source Keywords
4CME 1.85 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPA BRUCEI IN TERNARY COMPLEX WITH COFACTOR AND INHIBITOR TRYPANOSOMA BRUCEI BRUCEI OXIDOREDUCTASE PTR1 SHORT-CHAIN DEHYDROGENASE/REDUCTASE
Ref.: STRUCTURE-BASED DESIGN AND SYNTHESIS OF ANTIPARASIT PYRROLOPYRIMIDINES TARGETING PTERIDINE REDUCTASE 1. J.MED.CHEM. V. 57 6479 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAP C:1269;
B:1269;
D:1269;
A:1269;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
KTZ C:1270;
B:1270;
D:1270;
A:1270;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 0.29 uM
329.398 C20 H19 N5 CN(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CME 1.85 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPA BRUCEI IN TERNARY COMPLEX WITH COFACTOR AND INHIBITOR TRYPANOSOMA BRUCEI BRUCEI OXIDOREDUCTASE PTR1 SHORT-CHAIN DEHYDROGENASE/REDUCTASE
Ref.: STRUCTURE-BASED DESIGN AND SYNTHESIS OF ANTIPARASIT PYRROLOPYRIMIDINES TARGETING PTERIDINE REDUCTASE 1. J.MED.CHEM. V. 57 6479 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4CME Ki = 0.29 uM KTZ C20 H19 N5 CN(C)c1c2c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4CME Ki = 0.29 uM KTZ C20 H19 N5 CN(C)c1c2c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 4CME Ki = 0.29 uM KTZ C20 H19 N5 CN(C)c1c2c....
Polypharmacology
Similar Ligands
Ligand no: 1; 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: 2; Ligand: KTZ; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 KTZ 1 1
2 M2N 0.610169 0.818182
3 UIH 0.492754 0.75
4 VS8 0.473684 0.692308
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CME; 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: 4cme.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4CME; Ligand: NAP; Similar sites found: 364
This union binding pocket(no: 2) in the query (biounit: 4cme.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3GU3 SAH 0.01743 0.41365 1.05634
2 4XUC 43G 0.002352 0.41392 1.37615
3 4XUC SAM 0.002352 0.41392 1.37615
4 4WVW SLT 0.03253 0.40649 1.38889
5 5E8J SAH 0.01776 0.40585 1.38889
6 5ULP KB1 0.005294 0.40433 1.49254
7 2QZZ EMF 0.00484 0.40614 1.73611
8 2QZZ NAP 0.004549 0.40614 1.73611
9 3HAD NAD 0.009508 0.40347 1.73611
10 2G5C NAD 0.00125 0.4136 1.77936
11 5F5N NAD 0.00008447 0.45613 2.08333
12 3I6I NDP 0.0009842 0.43355 2.08333
13 5JE8 NAD 0.001111 0.4288 2.08333
14 2O4C NAD 0.0007765 0.4286 2.08333
15 4XB2 HSE 0.0008779 0.42795 2.08333
16 1HYH NAD 0.0004016 0.42717 2.08333
17 4XB2 NDP 0.0002484 0.42631 2.08333
18 3WQQ IB3 0.002677 0.41948 2.08333
19 3WQQ NDP 0.002677 0.41948 2.08333
20 3CMC NAD 0.009556 0.41387 2.08333
21 4KP7 NAP 0.00656 0.40925 2.08333
22 1KYZ SAH 0.0108 0.40922 2.08333
23 3E1T FAD 0.005502 0.40884 2.08333
24 4KP7 1UQ 0.005855 0.40775 2.08333
25 3B1F NAD 0.01085 0.40031 2.08333
26 3A4T SFG 0.005065 0.41099 2.18978
27 3HVJ 705 0.003095 0.41274 2.26244
28 2YY7 NAD 0.000001351 0.53469 2.43056
29 1U1I NAD 0.0005741 0.4378 2.43056
30 5CAE COA 0.000909 0.43562 2.43056
31 1O6Z NAD 0.0004484 0.42087 2.43056
32 4RF7 ARG 0.0274 0.41204 2.43056
33 1GQ2 NAP 0.003094 0.40278 2.43056
34 2Q7V FAD 0.008084 0.40023 2.43056
35 2F1K NAP 0.0003482 0.43204 2.50896
36 1XCL SAH 0.004476 0.4006 2.55319
37 3MQ2 SAH 0.01394 0.4041 2.75229
38 4GLL NAD 0.00000006464 0.58756 2.77778
39 1UWK URO 0.001338 0.43556 2.77778
40 1UWK NAD 0.001338 0.43556 2.77778
41 2DFV NAD 0.0006482 0.42545 2.77778
42 4OPC PGT 0.01314 0.42359 2.77778
43 4OPC FDA 0.0113 0.42359 2.77778
44 1KEW TYD 0.000003969 0.42294 2.77778
45 1X87 NAD 0.002238 0.42278 2.77778
46 1KEW NAD 0.00000352 0.42004 2.77778
47 5H81 NAP 0.003242 0.41922 2.77778
48 3L9W AMP 0.0008758 0.41479 2.77778
49 1F8G NAD 0.004295 0.41404 2.77778
50 1LLU NAD 0.002495 0.41293 2.77778
51 1OMO NAD 0.003534 0.41151 2.77778
52 1UP7 NAD 0.001477 0.40538 2.77778
53 3L9W GSH 0.002765 0.40465 2.77778
54 4TQG NDP 0.00000004761 0.58603 2.78638
55 2DC1 NAD 0.0005883 0.43335 2.9661
56 3A4V PYR 0.0000006724 0.49679 3.125
57 3A4V NAD 0.0000006724 0.49679 3.125
58 2VHW NAI 0.0006757 0.4376 3.125
59 1MV8 NAD 0.001874 0.41673 3.125
60 1NVM NAD 0.001684 0.41567 3.125
61 5MPT SAH 0.008761 0.41005 3.125
62 5THY SAH 0.007259 0.40734 3.125
63 4DFU QUE 0.03404 0.40256 3.125
64 1BXG NAD 0.002453 0.40001 3.125
65 1I2B NAD 0.003021 0.45724 3.21782
66 1I2B UPG 0.003021 0.45724 3.21782
67 1I2B USQ 0.003021 0.45724 3.21782
68 4NYT PC 0.005309 0.4126 3.22581
69 1SW1 PBE 0.02796 0.41279 3.27273
70 4CNK FAD 0.004739 0.4065 3.32481
71 3ICT ADP 0.001488 0.46244 3.47222
72 1CER NAD 0.001098 0.42588 3.47222
73 1PL6 NAD 0.0001503 0.42387 3.47222
74 1PL6 572 0.001131 0.4237 3.47222
75 5BUK FAD 0.005641 0.40931 3.47222
76 1E1M FAD 0.009782 0.40604 3.47222
77 1E1M NAP 0.009782 0.40604 3.47222
78 4Z4P SAH 0.01453 0.40658 3.61446
79 3EVG SAH 0.002933 0.43148 3.63636
80 1BXK NAD 0.0000004068 0.55056 3.81944
81 1V59 NAD 0.004154 0.44053 3.81944
82 5LD5 NAD 0.001958 0.4252 3.81944
83 4RQU NAD 0.0008009 0.42515 3.81944
84 1R6D NAD 0.03897 0.40574 3.81944
85 1R6D DAU 0.04158 0.40376 3.81944
86 4NZ6 DGL 0.04149 0.40279 3.81944
87 2PT9 2MH 0.005284 0.40021 3.81944
88 1E6E FAD 0.005002 0.40341 3.90625
89 1P77 ATR 0.006612 0.44441 4.04412
90 2FR1 NDP 0.00000006164 0.55842 4.16667
91 5MSO NAP 0.0000005465 0.53579 4.16667
92 3VPH NAD 0.00006542 0.47305 4.16667
93 3VPH OXM 0.0001596 0.46086 4.16667
94 5KKA 6V0 0.0001361 0.45922 4.16667
95 3KB6 NAD 0.0009199 0.42583 4.16667
96 5U5G NAP 0.001908 0.41079 4.16667
97 1GET NAP 0.01384 0.40819 4.16667
98 1SC6 NAD 0.00401 0.40245 4.16667
99 2FZW NAD 0.008146 0.40195 4.16667
100 1TE2 PGA 0.04484 0.4013 4.16667
101 4PIV NDP 0.00000009537 0.57894 4.39394
102 3ABI NAD 0.000208 0.44904 4.51389
103 1WDK NAD 0.000626 0.44581 4.51389
104 2C5A GDC 0.0000002308 0.43768 4.51389
105 2C5A NAD 0.0000002308 0.43768 4.51389
106 2GZ3 NAP 0.00171 0.434 4.51389
107 4L8V NAP 0.000839 0.42587 4.51389
108 4TXI FAD 0.001266 0.42181 4.51389
109 2BRY FAD 0.001732 0.41785 4.51389
110 4RSL FAD 0.002428 0.41576 4.51389
111 3X01 AMP 0.02978 0.41156 4.51389
112 3NKS FAD 0.006163 0.40092 4.51389
113 1JNR FAD 0.02271 0.40165 4.66667
114 4PVD NDP 0.0000001315 0.55818 4.86111
115 1J0X NAD 0.0006889 0.44522 4.86111
116 3V1Y NAD 0.0005464 0.43783 4.86111
117 3NJ4 NAD 0.01392 0.42553 4.86111
118 3NJ4 AFX 0.01407 0.42532 4.86111
119 2V3A FAD 0.00531 0.40454 4.86111
120 1MUU NAD 0.004522 0.40433 4.86111
121 3RFV NAI 0.001783 0.4406 4.86891
122 3RFV 15L 0.004124 0.42388 4.86891
123 1APZ ASP 0.04296 0.40106 4.96454
124 1WMA AB3 0.000001157 0.45576 5.07246
125 1WMA NDP 0.000001157 0.45576 5.07246
126 2B4R NAD 0.0009302 0.42559 5.20833
127 5JJR SAH 0.00719 0.41393 5.20833
128 2B4R AES 0.002379 0.40854 5.20833
129 1YQZ FAD 0.01142 0.40676 5.20833
130 5IN4 6CK 0.00007252 0.54237 5.21978
131 5IN4 NAP 0.00007389 0.54237 5.21978
132 5IN4 GDP 0.00007976 0.53967 5.21978
133 5JAQ NAI 0.0001396 0.46839 5.55556
134 1GUZ NAD 0.0001478 0.45309 5.55556
135 1X7D ORN 0.0036 0.41015 5.55556
136 5U8U FAD 0.01245 0.40837 5.55556
137 1X7D NAD 0.00223 0.40821 5.55556
138 1C1X NAD 0.00157 0.40696 5.55556
139 1L7E NAI 0.005047 0.40518 5.55556
140 4CJX NAP 0.00209 0.41779 5.64263
141 1LSS NAD 0.0007861 0.44912 5.71429
142 4HXY NDP 0.00000002597 0.5793 5.90278
143 1RKX NAD 0.0000002413 0.56344 5.90278
144 2V6G NAP 0.000005708 0.49503 5.90278
145 2C29 NAP 0.0000001565 0.47825 5.90278
146 2C29 DQH 0.000000527 0.4632 5.90278
147 2CVQ NDP 0.0002018 0.44794 5.90278
148 1YKJ FAD 0.005896 0.42086 5.90278
149 1YKJ PHB 0.005896 0.42086 5.90278
150 1WP4 NDP 0.001927 0.40737 5.90278
151 1V8B NAD 0.00465 0.40466 5.90278
152 2JHF NAD 0.04495 0.40606 6.14973
153 3LU1 NAD 0.00000007292 0.57057 6.25
154 1PZG A3D 0.0001477 0.46487 6.25
155 3OJO NAD 0.0009828 0.43766 6.25
156 1X14 NAD 0.002728 0.43673 6.25
157 4ZGS NAD 0.0003489 0.42472 6.25
158 3OND NAD 0.006314 0.40993 6.25
159 3OND ADN 0.006314 0.40993 6.25
160 1EZ4 NAD 0.0004427 0.42766 6.59722
161 3AB1 FAD 0.002842 0.41742 6.59722
162 1OC2 TDX 0.000001901 0.41598 6.59722
163 1OC2 NAD 0.000001901 0.41598 6.59722
164 1JQ3 AAT 0.002421 0.4122 6.59722
165 1DJN ADP 0.005491 0.40653 6.59722
166 4RDH AMP 0.01922 0.40082 6.59722
167 5T9F TYR 0.001329 0.42723 6.64207
168 5T9F NAP 0.001572 0.42318 6.64207
169 1KYQ NAD 0.002845 0.4359 6.93431
170 4ZRN NAD 0.00000001532 0.56278 6.94444
171 2PK3 A2R 0.000005755 0.54718 6.94444
172 1RPN NDP 0.000001405 0.48738 6.94444
173 4ZRN UPG 0.0000001847 0.45526 6.94444
174 2A92 NAI 0.0001998 0.45277 6.94444
175 2HJR APR 0.00006342 0.44664 6.94444
176 3UOY FAD 0.00431 0.42923 6.94444
177 3UOY NAP 0.00431 0.42923 6.94444
178 5M67 3D1 0.006546 0.41012 6.94444
179 5M67 NAD 0.006831 0.40936 6.94444
180 5M67 ADE 0.007217 0.40838 6.94444
181 3TWO NDP 0.004804 0.40298 6.94444
182 2DT5 NAD 0.0003786 0.43754 7.109
183 5DA3 58V 0.02479 0.40589 7.16981
184 2DBZ NAP 0.0007956 0.42526 7.18563
185 1LDN NAD 0.000219 0.44974 7.29167
186 4B7X NAP 0.005323 0.40008 7.29167
187 4JK3 NAD 0.0008656 0.42995 7.33591
188 4J4H 1J1 0.003444 0.41981 7.33591
189 4J4H NAI 0.003444 0.41981 7.33591
190 1TZD ADP 0.006729 0.45319 7.63636
191 4J1Q NDP 0.0000001177 0.56609 7.63889
192 4EUE NAI 0.00001137 0.47848 7.63889
193 1EBF NAD 0.001016 0.40819 7.63889
194 3MJE NDP 0.00000001111 0.61249 7.98611
195 4U7W NDP 0.00000001622 0.59788 7.98611
196 5KMS NAD 0.01016 0.4082 7.98611
197 2D2I NAP 0.007067 0.40196 8.1579
198 3KLJ FAD 0.004777 0.40073 8.31169
199 1GY8 NAD 0.0000001402 0.5725 8.33333
200 1EQ2 NAP 0.0000008504 0.53068 8.33333
201 1Z45 NAD 0.0004626 0.46827 8.33333
202 1U8X NAD 0.0008162 0.43096 8.33333
203 2PV7 NAD 0.000434 0.43847 8.68056
204 3OA2 NAD 0.0006142 0.42954 9.02778
205 2UYQ SAM 0.01505 0.42832 9.02778
206 1EK6 NAI 0.0000005745 0.42827 9.02778
207 1EK6 UPG 0.0000006996 0.41939 9.02778
208 5MDH NAD 0.00004292 0.47738 9.375
209 4MDH NAD 0.0001257 0.45198 9.375
210 1E5Q NDP 0.0006256 0.42923 9.375
211 4GKV NAD 0.0006838 0.40692 9.375
212 3CIF NAD 0.0004803 0.4336 9.72222
213 3CIF G3H 0.003237 0.4097 9.72222
214 3ORF NAD 0.0000007236 0.54104 9.96016
215 1ORR NAD 0.00000004674 0.55538 10.0694
216 2VUT NAD 0.005341 0.41312 10.0694
217 4X9M FAD 0.005147 0.40712 10.4167
218 4R1S NAP 0.0000000517 0.57304 10.7639
219 4K28 NAD 0.003097 0.41094 10.7639
220 2Q1S NAI 0.006604 0.43353 11.1111
221 3GFB NAD 0.0006189 0.4325 11.1111
222 5UAV NDP 0.002526 0.41509 11.1111
223 5UAV TFB 0.002526 0.41509 11.1111
224 5F8F SFG 0.01627 0.40425 11.1111
225 2R4J 13P 0.0112 0.40285 11.1111
226 2R4J FAD 0.0112 0.40285 11.1111
227 5GT9 NAP 0.000000001304 0.65059 11.4068
228 1Y1P NMN AMP PO4 0.000003103 0.54168 11.8056
229 2PZM UDP 0.000004101 0.53484 11.8056
230 2PZM NAD 0.000004101 0.53484 11.8056
231 3A06 NDP 0.0007039 0.43435 11.8056
232 3A06 FOM 0.0008882 0.43293 11.8056
233 4E5N NAD 0.002706 0.40774 11.8056
234 3WMX NAD 0.000001816 0.53548 12.1528
235 2EXX NAP 0.0002998 0.42049 12.1528
236 2Q1W NAD 0.0000004689 0.52184 12.5
237 4JDR FAD 0.004662 0.40983 12.8472
238 3LKZ SFG 0.007687 0.40937 12.8472
239 4EIP FAD 0.009277 0.40226 12.8472
240 4EIP K2C 0.009277 0.40226 12.8472
241 2X6T NAP 0.0000003893 0.5534 13.1944
242 2HK9 ATR 0.00394 0.44624 13.1944
243 5DN9 NAD 0.0008754 0.42935 13.1944
244 2HK9 NAP 0.00551 0.40088 13.1944
245 2OOR NAD 0.004955 0.4114 13.2184
246 2Y6Q FAD 0.001058 0.42482 13.5417
247 2Y6Q I7T 0.002594 0.42482 13.5417
248 2NAD NAD 0.002132 0.41681 13.5417
249 1E7S NAP 0.01379 0.40826 13.5417
250 2VYN NAD 0.002655 0.40532 13.8889
251 3O26 NDP 0.00000002973 0.59614 14.9306
252 3CH6 NAP 0.00000001666 0.65362 15.035
253 3CH6 311 0.00000001666 0.65362 15.035
254 4K26 NDP 0.000000002653 0.61445 15.2174
255 4K26 SFF 0.000000009339 0.5364 15.2174
256 5L4S NAP 0.0000001599 0.58179 15.2778
257 5L4S 6KX 0.0000001599 0.58179 15.2778
258 5L53 NAP 0.000000193 0.52987 15.2778
259 1VL0 NAI 0.000001627 0.51408 15.2778
260 3QV1 NAD 0.001355 0.40741 15.8537
261 2V3B FAD 0.005275 0.40359 16.3636
262 4O1M NAD 0.00000474 0.51188 17.0139
263 2F5Z FAD 0.008813 0.40057 17.1875
264 1GZ6 NAI 0.00000005493 0.56695 17.7083
265 5L4L NAP 0.0000002834 0.5364 17.7083
266 5L4L 7OX 0.00001061 0.50996 17.7083
267 4J36 FAD 0.002019 0.41526 18.75
268 4J36 1HR 0.004257 0.41333 18.75
269 1HDO NAP 0.00002055 0.45935 19.4175
270 3GGO NAI 0.0009654 0.43722 19.4444
271 3GGO ENO 0.0009654 0.43722 19.4444
272 1FK8 NAD 0.0000000009404 0.63134 19.4553
273 2DKN NAI 0.0000000001732 0.67888 20.7843
274 1XSE NDP 0.0000000006669 0.68175 21.6949
275 2Q46 NAP 0.00000007089 0.57945 25.6917
276 4YAG NAI 0.00000001077 0.63709 27.4306
277 1N5D NDP 0.0000001461 0.57181 27.7778
278 4Q9N NAI 0.000001904 0.52895 28.1879
279 1ZBQ NAD 0.00000001328 0.5807 29.5139
280 4J7U NAP 0.0000002699 0.58093 29.8611
281 4J7U YTZ 0.0000002699 0.58093 29.8611
282 3RJ5 NAD 0.0000002241 0.50284 31.4961
283 2BD0 NAP 0.000000002229 0.64403 31.9672
284 1OAA OAA 0.002401 0.45302 32.0463
285 2GDZ NAD 0.0003518 0.47329 35.9551
286 1Z6Z NAP 0.0000002219 0.56274 36.5248
287 1W73 NAP 0.000000003027 0.65931 37.7483
288 1W8D NAP 0.000000001873 0.61275 37.7483
289 4FC7 NAP 0.00000008263 0.60156 38.6282
290 4FC7 COA 0.00000008263 0.60156 38.6282
291 4D42 NAP 0.0000009831 0.56779 39.0071
292 4D42 W0I 0.0000009831 0.56779 39.0071
293 1W6U NAP 0.000000002978 0.6596 39.0728
294 2BGM NAJ 0.02823 0.41421 39.2086
295 2PD4 DCN 0.000003821 0.52426 39.6364
296 2PD4 NAD 0.000004513 0.52143 39.6364
297 3V1U NAD 0.001151 0.44538 39.9306
298 4OSP NAP 0.00000000005979 0.69647 40.3042
299 4O0L NDP 0.0000000004012 0.64432 40.7273
300 3GEG NAD 0.001008 0.45098 41.2955
301 1BDB NAD 0.007806 0.44764 41.5162
302 1JA9 NDP 0.0005219 0.50126 41.6058
303 3WXB NDP 0.00000004612 0.56945 41.9355
304 1U7T NAD 0.000000006216 0.62605 42.1456
305 1E3W NAD 0.000000003317 0.62035 42.1456
306 1U7T TDT 0.000000002023 0.54276 42.1456
307 1E6W NAD 0.000000001718 0.63087 42.6923
308 1QG6 NAD 0.000003717 0.53656 42.9119
309 1QG6 TCL 0.000003717 0.53656 42.9119
310 5CG1 NAD BBN 0.000005072 0.404 43.4028
311 1NFQ NAI 0.0000000005853 0.66646 43.4615
312 2Q2V NAD 0.0001641 0.49186 43.5294
313 2WYV NAD 0.000009855 0.49172 43.6782
314 2JAH NDP 0.00000002012 0.58299 43.7247
315 1IY8 NAD 0.000000002794 0.63787 43.8202
316 4ITU NAI 0.000000001081 0.65853 43.8662
317 4ITU 1HS 0.000000003148 0.65853 43.8662
318 3OJF NDP 0.000002431 0.4857 43.9689
319 3OJF IMJ 0.000004508 0.4492 43.9689
320 1YXM ADE 0.0000419 0.5612 44.0972
321 2JAP NDP 0.000000006327 0.60098 44.1296
322 1G0N PHH 0.00001996 0.54257 44.1696
323 1G0N NDP 0.00001991 0.53856 44.1696
324 1X1T NAD 0.0009696 0.49007 44.2308
325 5ITV NAI 0.000000000227 0.67978 44.3137
326 3ICC NAP 0.00004144 0.51585 44.3137
327 3VZS NAP 0.00000002048 0.50167 44.358
328 3VZS CAA 0.000000077 0.42195 44.358
329 3QWI NAP 0.00000000006794 0.66101 44.4444
330 3QWI CUE 0.0000000002249 0.56951 44.4444
331 3A28 NAD 0.000000001849 0.62975 44.5736
332 4FN4 NAD 0.0000000007226 0.6579 44.8819
333 1AE1 NAP 0.0000000008879 0.66185 45.0549
334 2ZAT NAP 0.00000004128 0.57983 45.3846
335 5EPO NAP 0.0000002833 0.55869 45.4198
336 4ZA2 NAD 0.000000003877 0.62749 45.4545
337 1XG5 NAP 0.000000004063 0.63162 45.5197
338 2DTX BMA 0.001103 0.46371 45.8333
339 3AFN NAP 0.0000000002959 0.68036 46.124
340 1ZEM NAD 0.00000000207 0.65145 46.1832
341 3NUG NAD 0.0000000003155 0.67428 46.5587
342 5T2U NAP 0.0000000003441 0.67782 46.7742
343 1VL8 NAP 0.0000000009201 0.61366 46.8165
344 3O03 NAP 0.001827 0.43863 46.875
345 2AE2 NAP 0.0000000007716 0.67922 46.9231
346 2AE2 PTO 0.0000000007716 0.67922 46.9231
347 2EWM NAD 0.001012 0.45533 46.988
348 3AY6 NAI 0.000000004867 0.55807 47.2119
349 3AY6 BGC 0.00000002018 0.47655 47.2119
350 1O5I NAD 0.000002112 0.56637 47.3896
351 1H5Q NAP 0.0000000001506 0.65947 47.5472
352 2CFC NAD 0.000000001209 0.64675 47.6
353 2WSB NAD 0.00000001215 0.63149 47.6378
354 1XKQ NDP 0.000000002345 0.59945 47.8571
355 2B4Q NAP 0.01076 0.41044 48.1884
356 3D3W NAP 0.000000004123 0.63598 48.3607
357 1PR9 NAP 0.0006302 0.46686 48.3607
358 3U4C NDP 0.00267 0.43469 48.3986
359 4NBW NAD 0.00000001018 0.61775 48.6381
360 4QED NAP 0.000000008498 0.60557 48.7903
361 3OID NDP 0.00000000002767 0.72028 48.8372
362 4NBT NAD 0.000000001204 0.64683 49.1667
363 2AG5 NAD 0.0000001928 0.56508 49.187
364 1GEE NAD 0.000000003102 0.62121 49.4253
365 4NBU NAI 0.0000000004279 0.6692 50
Pocket No.: 3; Query (leader) PDB : 4CME; Ligand: KTZ; 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: 4cme.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4CME; Ligand: NAP; 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: 4cme.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4CME; Ligand: NAP; 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: 4cme.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4CME; Ligand: KTZ; 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: 4cme.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4CME; Ligand: KTZ; 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: 4cme.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4CME; Ligand: KTZ; Similar sites found: 34
This union binding pocket(no: 8) in the query (biounit: 4cme.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4OMJ 2TX 0.03321 0.40286 1.43885
2 4E1O PLP PVH 0.008744 0.41997 1.73611
3 3RHJ NAP 0.02518 0.41426 1.73611
4 2VVM FAD 0.04188 0.40537 2.43056
5 2WTX VDO 0.03792 0.40398 2.43056
6 2WTX UDP 0.03822 0.40181 2.43056
7 4GLL NAD 0.02124 0.41285 2.77778
8 5MSO NAP 0.02332 0.40468 4.16667
9 1ZMD FAD 0.04786 0.40396 4.16667
10 4PIV NDP 0.009528 0.42945 4.39394
11 2JB2 FAD 0.04149 0.4047 4.86111
12 2JB2 PHE 0.0431 0.4047 4.86111
13 4U7W NDP 0.02634 0.4033 7.98611
14 4R1S NAP 0.01697 0.41163 10.7639
15 3CH6 311 0.01711 0.4403 15.035
16 3CH6 NAP 0.01711 0.4403 15.035
17 1XSE NDP 0.001019 0.4898 21.6949
18 4YAG NAI 0.01462 0.43129 27.4306
19 4J7U YTZ 0.04332 0.40628 29.8611
20 4J7U NAP 0.04332 0.40628 29.8611
21 4FC7 COA 0.00968 0.44071 38.6282
22 4FC7 NAP 0.00968 0.44071 38.6282
23 4OSP 2V4 0.00607 0.42095 40.3042
24 1NFQ NAI 0.01216 0.42525 43.4615
25 1HDC CBO 0.01871 0.40042 43.7008
26 4ITU 1HS 0.01913 0.42513 43.8662
27 3AI3 SOL 0.004595 0.40529 44.4867
28 1AE1 NAP 0.03033 0.40598 45.0549
29 3NUG NAD 0.01013 0.42809 46.5587
30 5T2U NAP 0.01647 0.41965 46.7742
31 2AE2 PTO 0.00586 0.45022 46.9231
32 2AE2 NAP 0.00586 0.45022 46.9231
33 2WSB NAD 0.008718 0.44121 47.6378
34 1PR9 NAP 0.03253 0.4044 48.3607
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