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Receptor
PDB id Resolution Class Description Source Keywords
3RG9 2 Å EC: 1.5.1.3 TRYPANOSOMA BRUCEI DIHYDROFOLATE REDUCTASE (TBDHFR) IN COMPL WR99210 TRYPANOSOMA BRUCEI RHODESIENSE TRYPANOSOMA BRUCEI OXIDOREDUCTASE DIHYDROFOLATE REDUCTASEOXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: TRYPANOSOMAL DIHYDROFOLATE REDUCTASE REVEALS NATURA ANTIFOLATE RESISTANCE ACS CHEM.BIOL. V. 6 905 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NDP A:601;
B:701;
Valid;
Valid;
none;
none;
submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
WRA A:602;
B:702;
Valid;
Valid;
none;
none;
Ki = 1.1 nM
394.684 C14 H18 Cl3 N5 O2 CC1(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RG9 2 Å EC: 1.5.1.3 TRYPANOSOMA BRUCEI DIHYDROFOLATE REDUCTASE (TBDHFR) IN COMPL WR99210 TRYPANOSOMA BRUCEI RHODESIENSE TRYPANOSOMA BRUCEI OXIDOREDUCTASE DIHYDROFOLATE REDUCTASEOXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: TRYPANOSOMAL DIHYDROFOLATE REDUCTASE REVEALS NATURA ANTIFOLATE RESISTANCE ACS CHEM.BIOL. V. 6 905 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 3RG9 Ki = 1.1 nM WRA C14 H18 Cl3 N5 O2 CC1(N=C(N=....
2 3QFX Ki = 24.2 nM CP6 C12 H13 Cl N4 CCc1c(c(nc....
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 3RG9 Ki = 1.1 nM WRA C14 H18 Cl3 N5 O2 CC1(N=C(N=....
2 3QFX Ki = 24.2 nM CP6 C12 H13 Cl N4 CCc1c(c(nc....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 3RG9 Ki = 1.1 nM WRA C14 H18 Cl3 N5 O2 CC1(N=C(N=....
2 3QFX Ki = 24.2 nM CP6 C12 H13 Cl N4 CCc1c(c(nc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NDP; Similar ligands found: 172
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 1DG 0.68 1
8 DG1 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 80F 0.537879 0.914634
23 2AM 0.529412 0.87013
24 6V0 0.519685 0.974026
25 NAP 0.514493 0.922078
26 7L1 0.507143 0.763441
27 EAD 0.507143 0.949367
28 A2D 0.504673 0.921053
29 TXE 0.503876 0.935897
30 NA0 0.496454 0.910256
31 TXD 0.496124 0.911392
32 SAP 0.495575 0.875
33 AGS 0.495575 0.875
34 P1H 0.493056 0.925926
35 CO7 0.489796 0.791209
36 TAP 0.489362 0.864198
37 PAP 0.482456 0.907895
38 BA3 0.481818 0.921053
39 NAJ PZO 0.478261 0.924051
40 ATP 0.477876 0.921053
41 HEJ 0.477876 0.921053
42 B4P 0.477477 0.921053
43 AP5 0.477477 0.921053
44 ADP 0.477477 0.921053
45 OAD 0.47541 0.897436
46 AR6 0.473684 0.896104
47 AQP 0.473684 0.921053
48 5FA 0.473684 0.921053
49 APR 0.473684 0.896104
50 AN2 0.473214 0.909091
51 3OD 0.467742 0.897436
52 50T 0.464912 0.884615
53 NAJ PYZ 0.464789 0.879518
54 9X8 0.463415 0.851852
55 PO4 PO4 A A A A PO4 0.463415 0.857143
56 V3L 0.461538 0.896104
57 2A5 0.46087 0.85
58 AT4 0.460177 0.886076
59 A1R 0.459016 0.841463
60 4AD 0.459016 0.875
61 ADQ 0.459016 0.897436
62 OVE 0.458716 0.8375
63 OMR 0.458647 0.813953
64 PPS 0.457627 0.811765
65 AD9 0.456897 0.897436
66 CA0 0.45614 0.897436
67 M33 0.45614 0.884615
68 ADJ 0.455882 0.879518
69 A3P 0.455357 0.894737
70 ACP 0.452174 0.897436
71 ENP 0.451613 0.85
72 UP5 0.451128 0.948052
73 SRP 0.45 0.8625
74 ANP 0.449153 0.897436
75 ACQ 0.449153 0.897436
76 PRX 0.448276 0.82716
77 A3R 0.447154 0.841463
78 5AL 0.445378 0.884615
79 7D4 0.443478 0.8375
80 ADX 0.443478 0.811765
81 6YZ 0.438017 0.897436
82 A 0.436364 0.894737
83 AMP 0.436364 0.894737
84 4TC 0.433824 0.924051
85 7D3 0.433628 0.8375
86 DCA 0.433566 0.788889
87 ETB 0.433566 0.797753
88 BIS 0.433071 0.864198
89 1ZZ 0.433071 0.802326
90 00A 0.432 0.864198
91 ATF 0.429752 0.886076
92 DQV 0.428571 0.934211
93 0T1 0.427586 0.788889
94 5SV 0.427419 0.788235
95 8QN 0.427419 0.884615
96 3AM 0.427273 0.857143
97 N01 0.426573 0.884615
98 PR8 0.425197 0.811765
99 LAD 0.425197 0.821429
100 WAQ 0.425197 0.841463
101 DTP 0.425 0.8375
102 AMO 0.424 0.886076
103 PAJ 0.424 0.843373
104 APC 0.423729 0.886076
105 UPA 0.423358 0.935897
106 48N 0.422222 0.853659
107 FYA 0.421875 0.860759
108 PTJ 0.421875 0.853659
109 CNA 0.421429 0.910256
110 PUA 0.42069 0.9125
111 DND 0.419118 0.910256
112 NXX 0.419118 0.910256
113 AV2 0.418033 0.848101
114 COA 0.417808 0.788889
115 3UK 0.417323 0.897436
116 OOB 0.416 0.909091
117 IVC 0.415584 0.78022
118 DAT 0.415254 0.8375
119 NDO 0.414966 0.897436
120 139 0.414286 0.901235
121 B5V 0.414062 0.886076
122 T99 0.413223 0.886076
123 TAT 0.413223 0.886076
124 3AT 0.413223 0.896104
125 YLB 0.413043 0.784091
126 62F 0.4125 0.823529
127 ABM 0.412281 0.848101
128 B5M 0.412214 0.875
129 YAP 0.412214 0.875
130 YLP 0.411765 0.784091
131 NB8 0.410853 0.853659
132 ME8 0.410853 0.802326
133 SON 0.410256 0.886076
134 DLL 0.409449 0.909091
135 AHX 0.409449 0.853659
136 CAO 0.409396 0.763441
137 30N 0.409396 0.72449
138 AMX 0.409396 0.797753
139 COS 0.409396 0.771739
140 7D5 0.409091 0.8125
141 4UW 0.408759 0.9125
142 F2R 0.408451 0.825581
143 APX 0.407692 0.841463
144 SRA 0.40708 0.85
145 CMX 0.406667 0.788889
146 SCO 0.406667 0.788889
147 TYM 0.405797 0.886076
148 COD 0.405594 0.777778
149 CA6 0.405229 0.70297
150 OXK 0.405229 0.771739
151 AP2 0.405172 0.886076
152 A12 0.405172 0.886076
153 9SN 0.40458 0.853659
154 LAQ 0.404412 0.802326
155 T5A 0.404255 0.914634
156 FAM 0.403974 0.771739
157 ACO 0.403974 0.763441
158 FCX 0.403974 0.763441
159 VO4 ADP 0.403226 0.860759
160 ADP VO4 0.403226 0.860759
161 YLC 0.402878 0.823529
162 1VU 0.402597 0.763441
163 B5Y 0.401515 0.875
164 FA5 0.401515 0.886076
165 HAX 0.401316 0.771739
166 AR6 AR6 0.4 0.871795
167 CAJ 0.4 0.771739
168 AFH 0.4 0.843373
169 APU 0.4 0.923077
170 A U 0.4 0.898734
171 TXA 0.4 0.886076
172 4UU 0.4 0.948052
Ligand no: 2; Ligand: WRA; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 WRA 1 1
2 WRB 0.57971 0.955224
3 P65 0.402597 0.73913
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RG9; Ligand: WRA; Similar sites found with APoc: 266
This union binding pocket(no: 1) in the query (biounit: 3rg9.bio2) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 3KYF 5GP 5GP None
2 2FKA BEF None
3 3KO0 TFP None
4 5CHR 4NC None
5 5NNT DPV None
6 3KIF GDL None
7 5LJB RTL 0.740741
8 5W6Y TRP 0.833333
9 4FRZ ADP 1.25
10 3B5J 12D 1.25
11 1PFK ADP 1.25
12 1XPJ TLA 1.5873
13 4DDY DN6 1.66667
14 6BE0 COA 1.66667
15 1V0O INR 1.66667
16 5NFB 8VT 1.70455
17 5A96 GTP 2.08333
18 4B5W PYR 2.08333
19 3FHR P4O 2.08333
20 5F7J ADE 2.08333
21 1VMK GUN 2.08333
22 3A16 PXO 2.08333
23 2YAB AMP 2.08333
24 5JIB OIA 2.08333
25 4UP4 NDG 2.08333
26 3MBC NAP 2.08333
27 4WOV 3SM 2.08333
28 4NST ADP 2.08333
29 1NJJ ORX 2.08333
30 5C03 AGS 2.08333
31 1YBU APC 2.17391
32 2PZE ATP 2.18341
33 4HA9 NDP 2.5
34 4KVL PLM 2.5
35 5AHO TLA 2.5
36 2VWT PYR 2.5
37 3HWW AKG 2.5
38 3ITJ CIT 2.5
39 3K5I AIR 2.5
40 3PA8 621 2.5
41 5KBF CMP 2.5
42 1GOJ ADP 2.5
43 1BG2 ADP 2.5
44 2F2U M77 2.5
45 3ZDS HMQ 2.5
46 3JQQ A2P 2.5
47 3UIM ANP 2.5
48 1L5Y BEF 2.58065
49 4XZ3 ACP 2.6087
50 4RT1 C2E 2.67857
51 2AZ5 307 2.7027
52 4IF4 BEF 2.88462
53 3B8I OXL 2.91667
54 5DH3 5BS 2.91667
55 2HZL PYR 2.91667
56 5XLS URA 2.91667
57 2P3V SRT 2.91667
58 5EY0 GTP 2.91667
59 3CL5 SIO 2.91667
60 5EFQ ADP 2.91667
61 3BAZ NAP 2.91667
62 5JZJ AN2 2.91667
63 3NOJ PYR 2.94118
64 3RK1 ATP 2.95359
65 3B6C SDN 2.99145
66 4UCC ZKW 3.00429
67 1Y7P RIP 3.13901
68 5NBW 8SK 3.15315
69 2VOH CIT 3.18471
70 2GUE NAG 3.27869
71 1T10 F6P 3.33333
72 4PPF FLC 3.33333
73 2HK9 ATR 3.33333
74 5LY1 PPI 3.33333
75 5KOR GDP 3.33333
76 4IEE AGS 3.33333
77 1H5T TYD 3.33333
78 3M2W L8I 3.33333
79 5Y0T TAT 3.33333
80 2ZV2 609 3.33333
81 4NTO 1PW 3.38164
82 5MOB A8S 3.44828
83 4QAR ADE 3.48259
84 2J0B UDP 3.75
85 1T9D P22 3.75
86 5FJJ MAN 3.75
87 5WPJ NDP 3.75
88 5WKC TP9 3.75
89 3U9Z ADP 3.75
90 2ZJ5 ADP 3.75
91 3KC1 2T6 3.75
92 2WW4 ADP 3.75
93 2RDE C2E 3.75
94 2QGI UDP 3.75
95 3MN5 ATP 3.75
96 4X1T UDP 3.75
97 2NU8 COA 3.75
98 4Z94 ATP 3.75
99 5CKW ANP 3.75
100 4B1X ATP 3.75
101 2WQN ADP 3.75
102 5FUI APY 3.78788
103 5VL2 9EG 3.78788
104 3KYG 5GP 5GP 3.96476
105 5K8S CMP 4.05405
106 5URY PAM 4.10959
107 1K3A ACP 4.16667
108 1YBH P22 4.16667
109 1Z03 OCH 4.16667
110 4IHQ ADP 4.16667
111 4WBD CIT 4.16667
112 5HTX ADP 4.16667
113 3KN5 ANP 4.16667
114 2WOE AR6 4.16667
115 5CEO 50D 4.16667
116 6GSG RCO 4.16667
117 4XFR CIT 4.16667
118 5VCM UDP 4.16667
119 2UZH IPE 4.24242
120 1EX7 5GP 4.30108
121 1APZ ASP 4.32099
122 1P6O HPY 4.34783
123 3PLS ANP 4.36242
124 5NM7 GLY 4.51128
125 1YQT ADP 4.58333
126 1U5R ATP 4.58333
127 4HE2 AMP 4.58333
128 4WZ6 ATP 4.58333
129 5B0I BOG 4.58333
130 5AJP UDP 4.58333
131 4OKD GLC GLC GLC 4.58333
132 1BYG STU 4.58333
133 1VKJ A3P 4.58333
134 3ZLQ 6T9 4.58333
135 5YV5 ADP 4.58333
136 3GC8 B45 4.58333
137 1XJD STU 4.58333
138 3CM2 X23 4.61538
139 5N53 8NB 4.61538
140 2GFD RDA 4.66102
141 2GL0 ADN 4.79042
142 3JRS A8S 4.80769
143 5C8W PCG 4.8951
144 5ZZA LAB 4.95868
145 5HWK BEZ 5
146 4YJ1 ADP 5
147 1SBR VIB 5
148 3V2U GLA 5
149 5LMK 6ZK 5
150 5XLX SAH 5
151 4HBM 0Y7 5
152 5EXK MET 5
153 3HX3 RET 5
154 3I7S PYR 5
155 4BCM T7Z 5
156 3ENV ABF 5.10638
157 5F90 GLA GAL BGC 5VQ 5.12821
158 3H4S ADP 5.18518
159 4G86 BNT 5.41667
160 3VGL ANP 5.41667
161 2ACV UDP 5.41667
162 1C3X 8IG 5.41667
163 4OH4 ANP 5.41667
164 3GUZ PAF 5.68182
165 4C2W ANP 5.76923
166 4XT8 NAP 5.83333
167 4XT8 TMQ 5.83333
168 1BXG HCI 5.83333
169 4WES HCA 5.83333
170 2CE7 ADP 5.83333
171 1BW9 PPY 5.83333
172 1C1D PHE 5.83333
173 5H4S RAM 5.83333
174 1CX4 CMP 5.83333
175 2W41 ADP 5.83333
176 1C1X HFA 5.83333
177 1WDI CIT 5.83333
178 2WEI VGG 5.83333
179 1VKF CIT 5.85106
180 6GU6 1QK 5.95238
181 5XLY C2E 6.01504
182 1GG6 APL 6.10687
183 5AJU RP5 6.25
184 4V3I ASP LEU THR ARG PRO 6.25
185 4OUC 5ID 6.25
186 2YAJ 4HP 6.25
187 2VN9 GVD 6.25
188 5X7Q GLC GLC 6.25
189 3ALN ANP 6.25
190 1SQ5 ADP 6.25
191 5ABX MGP 6.31579
192 3PNA CMP 6.49351
193 2V5K OXM 6.66667
194 2AWN ADP 6.66667
195 2QV7 ADP 6.66667
196 3O61 GDD 6.80628
197 2YVK MRU 7.08333
198 4UP3 NDP 7.08333
199 2IVD ACJ 7.08333
200 5TCI MLI 7.08333
201 5T8U LPA 7.08333
202 3JUC PCA 7.18954
203 4DD8 BAT 7.21154
204 5BXV MGP 7.29167
205 5YJS SAL 7.5
206 1B74 DGN 7.5
207 5L8L ADP 7.5
208 2X2M X2M 7.5
209 5G1X ADP 7.5
210 6BK3 UDP 7.5
211 5GOE GDP 7.5
212 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 7.82313
213 3LF0 ATP 7.89474
214 1MRH FMC 7.91667
215 5OVK NDP 7.91667
216 5C9P FUC 8.39895
217 4USI AKG 8.44156
218 4IDT T28 8.75
219 5XHA FRU 8.75
220 2VZ6 FEF 9.16667
221 3W68 4PT 9.16667
222 2V51 ATP 9.375
223 2X1E X1E 9.58333
224 1PIG BGC 9.58333
225 4UBS DIF 9.58333
226 2DVZ GLU 9.58333
227 4Z87 GDP 9.58333
228 2F57 23D 9.58333
229 2OJW ADP 9.58333
230 3K56 IS3 10
231 5YEE LAB 10.2941
232 6ACS CIT 10.4167
233 1J78 OLA 10.4167
234 6EOA FMN 10.4167
235 6CZI 38E 10.7143
236 1R6B ADP 10.8333
237 2IYA UDP 10.8333
238 1MVN FMN 11.4833
239 2IYF UDP 11.6667
240 3NHB ADP 11.6667
241 3OF1 CMP 12.5
242 4M3P HCS 12.9167
243 5ZCO CHD 12.9412
244 5Z84 CHD 12.9412
245 1LK7 DER 13.1004
246 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 13.1579
247 4F9C 0SX 13.1944
248 6G33 5ID 13.3333
249 3S5W NAP 13.3333
250 2W58 ADP 13.3663
251 2PBD ATP 13.9535
252 1WUU GLA 14.1667
253 3GCM 5GP 14.6341
254 3N9Q OGA 15.8333
255 2EFX NFA 16.6667
256 1LCF OXL 17.0833
257 1XXA ARG 20.5128
258 3AJ4 SEP 21.4286
259 5LVP ATP 26.6667
260 1XX6 ADP 27.7487
261 3NRR D16 28.3333
262 3NRR NAP 28.3333
263 5DXV NAP 32.6923
264 3KPE TM3 33.3333
265 4EIL NDP 38.3333
266 4EIL FOL 38.3333
Pocket No.: 2; Query (leader) PDB : 3RG9; Ligand: NDP; Similar sites found with APoc: 263
This union binding pocket(no: 2) in the query (biounit: 3rg9.bio2) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 3KYF 5GP 5GP None
2 2FKA BEF None
3 5YRG BGC GLC None
4 3KO0 TFP None
5 5NNT DPV None
6 3KIF GDL None
7 5W6Y TRP 0.833333
8 2PTM CMP 1.0101
9 4FRZ ADP 1.25
10 3B5J 12D 1.25
11 1PFK ADP 1.25
12 1XPJ TLA 1.5873
13 4DDY DN6 1.66667
14 3B6O TMP 1.66667
15 6BE0 COA 1.66667
16 1V0O INR 1.66667
17 5A96 GTP 2.08333
18 4B5W PYR 2.08333
19 3FHR P4O 2.08333
20 5F7J ADE 2.08333
21 1VMK GUN 2.08333
22 3A16 PXO 2.08333
23 6AC9 ANP 2.08333
24 2YAB AMP 2.08333
25 5JIB OIA 2.08333
26 4UP4 NDG 2.08333
27 3MBC NAP 2.08333
28 4NST ADP 2.08333
29 5C03 AGS 2.08333
30 1NJJ ORX 2.08333
31 5TSH ANP 2.08333
32 2PZE ATP 2.18341
33 4HA9 NDP 2.5
34 4KVL PLM 2.5
35 3HWW AKG 2.5
36 3ITJ CIT 2.5
37 3K5I AIR 2.5
38 2F2U M77 2.5
39 3PA8 621 2.5
40 1GOJ ADP 2.5
41 5KBF CMP 2.5
42 1G6H ADP 2.5
43 1BG2 ADP 2.5
44 4ARE FLC 2.5
45 3UIM ANP 2.5
46 4HAQ CTR 2.5
47 1L5Y BEF 2.58065
48 4XZ3 ACP 2.6087
49 4RT1 C2E 2.67857
50 4R2I ANP 2.85714
51 4IF4 BEF 2.88462
52 5EJL C2E 2.91667
53 5DH3 5BS 2.91667
54 6G3R ADP 2.91667
55 2HZL PYR 2.91667
56 5OBU ANP 2.91667
57 5XLS URA 2.91667
58 2P3V SRT 2.91667
59 3CL5 SIO 2.91667
60 5AR0 GB8 2.91667
61 5EFQ ADP 2.91667
62 1P4V GLY 2.91667
63 3BAZ NAP 2.91667
64 5JZJ AN2 2.91667
65 3BRE C2E 2.91667
66 3B8I OXL 2.91667
67 3NOJ PYR 2.94118
68 3RK1 ATP 2.95359
69 3B6C SDN 2.99145
70 4UCC ZKW 3.00429
71 1Y7P RIP 3.13901
72 5NBW 8SK 3.15315
73 2VOH CIT 3.18471
74 2GUE NAG 3.27869
75 3M2W L8I 3.33333
76 1T10 F6P 3.33333
77 4PPF FLC 3.33333
78 2HK9 ATR 3.33333
79 5LY1 PPI 3.33333
80 5LUN OGA 3.33333
81 4IEE AGS 3.33333
82 1H5T TYD 3.33333
83 2FFU UDP 3.33333
84 5Y0T TAT 3.33333
85 4NTO 1PW 3.38164
86 1FWV SGA MAG FUC 3.73134
87 2J0B UDP 3.75
88 2RDE C2E 3.75
89 1T9D P22 3.75
90 5FJJ MAN 3.75
91 5WPJ NDP 3.75
92 5WKC TP9 3.75
93 2ZJ5 ADP 3.75
94 3KC1 2T6 3.75
95 2WW4 ADP 3.75
96 3MN5 ATP 3.75
97 2QGI UDP 3.75
98 4X1T UDP 3.75
99 2BO4 FLC 3.75
100 2NU8 COA 3.75
101 4B1X ATP 3.75
102 2WQN ADP 3.75
103 4RI1 ACO 3.76344
104 5FUI APY 3.78788
105 3KYG 5GP 5GP 3.96476
106 2GTE VA 4.03226
107 5URY PAM 4.10959
108 1K3A ACP 4.16667
109 4WBD CIT 4.16667
110 1YBH P22 4.16667
111 5HTX ADP 4.16667
112 2WOE AR6 4.16667
113 5CEO 50D 4.16667
114 4XFR CIT 4.16667
115 5VCM UDP 4.16667
116 4IHQ ADP 4.16667
117 6GZD LCI 4.16667
118 2UZH IPE 4.24242
119 1EX7 5GP 4.30108
120 1APZ ASP 4.32099
121 3PLS ANP 4.36242
122 5NM7 GLY 4.51128
123 1U5R ATP 4.58333
124 1YQT ADP 4.58333
125 4HE2 AMP 4.58333
126 4WZ6 ATP 4.58333
127 5B0I BOG 4.58333
128 5AJP UDP 4.58333
129 4OKD GLC GLC GLC 4.58333
130 1BYG STU 4.58333
131 1VKJ A3P 4.58333
132 5ZXD ATP 4.58333
133 5YV5 ADP 4.58333
134 3ZLQ 6T9 4.58333
135 1XJD STU 4.58333
136 5N53 8NB 4.61538
137 5C8W PCG 4.8951
138 5ZZA LAB 4.95868
139 5HWK BEZ 5
140 4YJ1 ADP 5
141 1SBR VIB 5
142 3V2U GLA 5
143 5LMK 6ZK 5
144 5XLX SAH 5
145 4HBM 0Y7 5
146 1JJ7 ADP 5
147 2KIN ADP 5
148 2RIO ADP 5
149 3I7S PYR 5
150 3ENV ABF 5.10638
151 5F90 GLA GAL BGC 5VQ 5.12821
152 5F90 GLA GAL 5.12821
153 3H4S ADP 5.18518
154 1EYQ NAR 5.40541
155 4G86 BNT 5.41667
156 3VGL ANP 5.41667
157 2ACV UDP 5.41667
158 1C3X 8IG 5.41667
159 4OH4 ANP 5.41667
160 3LGS ADE 5.41667
161 2NGR AF3 5.55556
162 3GUZ PAF 5.68182
163 4C2W ANP 5.76923
164 4XT8 NAP 5.83333
165 4XT8 TMQ 5.83333
166 1BXG HCI 5.83333
167 2CE7 ADP 5.83333
168 2V7Y ADP 5.83333
169 1BW9 PPY 5.83333
170 1C1D PHE 5.83333
171 5H4S RAM 5.83333
172 1CX4 CMP 5.83333
173 2W41 ADP 5.83333
174 1C1X HFA 5.83333
175 1WDI CIT 5.83333
176 2WEI VGG 5.83333
177 1VKF CIT 5.85106
178 6GU6 1QK 5.95238
179 5XLY C2E 6.01504
180 5EXA 5SO 6.08696
181 1GG6 APL 6.10687
182 5AJU RP5 6.25
183 4OUC 5ID 6.25
184 5X7Q GLC GLC 6.25
185 3ALN ANP 6.25
186 5ABX MGP 6.31579
187 3PNA CMP 6.49351
188 2AWN ADP 6.66667
189 2QV7 ADP 6.66667
190 3ZUY TCH 7.08333
191 2YVK MRU 7.08333
192 4UP3 NDP 7.08333
193 2IVD ACJ 7.08333
194 5TCI MLI 7.08333
195 3MN7 ATP 7.14286
196 3JUC PCA 7.18954
197 5YJS SAL 7.5
198 5L8L ADP 7.5
199 2X2M X2M 7.5
200 5G1X ADP 7.5
201 6BK3 UDP 7.5
202 3QTP 2PG 7.5
203 5GOE GDP 7.5
204 5E5U MLI 7.53769
205 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 7.82313
206 3LF0 ATP 7.89474
207 5YQW CBS 7.91667
208 1MRH FMC 7.91667
209 5OVK NDP 7.91667
210 5C9P FUC 8.39895
211 4USI AKG 8.44156
212 4IDT T28 8.75
213 5XHA FRU 8.75
214 3GQT UFO 8.75
215 2VZ6 FEF 9.16667
216 3W68 4PT 9.16667
217 2V51 ATP 9.375
218 2X1E X1E 9.58333
219 1PIG BGC 9.58333
220 4UBS DIF 9.58333
221 2DVZ GLU 9.58333
222 4Z87 GDP 9.58333
223 3K56 IS3 10
224 1HBK COA 10.1124
225 5YEE LAB 10.2941
226 6ACS CIT 10.4167
227 1J78 OLA 10.4167
228 6EOA FMN 10.4167
229 5T46 MGP 10.6061
230 1R6B ADP 10.8333
231 2IYA UDP 10.8333
232 2IYF UDP 11.6667
233 3NHB ADP 11.6667
234 5Y4R C2E 12.4138
235 3OF1 CMP 12.5
236 4UEC MGT 12.5
237 5ZBL AMP 12.8079
238 4M3P HCS 12.9167
239 5ZCO CHD 12.9412
240 5Z84 CHD 12.9412
241 1LK7 DER 13.1004
242 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 13.1579
243 4F9C 0SX 13.1944
244 2NUN ADP 13.3127
245 6G33 5ID 13.3333
246 3S5W NAP 13.3333
247 2W58 ADP 13.3663
248 1WUU GLA 14.1667
249 3GCM 5GP 14.6341
250 2IDO TMP 15.6627
251 2EFX NFA 16.6667
252 1LCF OXL 17.0833
253 1XXA ARG 20.5128
254 3AJ4 SEP 21.4286
255 5LVP ATP 26.6667
256 1XX6 ADP 27.7487
257 3NRR D16 28.3333
258 3NRR NAP 28.3333
259 5DXV NAP 32.6923
260 3KPE TM3 33.3333
261 2Y69 CHD 36.25
262 4EIL NDP 38.3333
263 4EIL FOL 38.3333
Pocket No.: 3; Query (leader) PDB : 3RG9; Ligand: NDP; Similar sites found with APoc: 56
This union binding pocket(no: 3) in the query (biounit: 3rg9.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 5YRF GLC GLC None
2 5YRL GLC GLC None
3 3SHR CMP 1.66667
4 5AHO TLA 2.5
5 3LM9 ADP 2.5
6 3CBG SAH 2.58621
7 1KJ8 GAR 2.91667
8 1SKQ GDP 2.91667
9 2XZ9 PYR 2.91667
10 4XDA ADP 2.91667
11 5N5D SAM 3.09735
12 2GUD MAN 3.27869
13 2NU5 NAG 3.27869
14 2GUC MAN 3.27869
15 2HYQ MAN MAN 3.27869
16 2NUO BGC 3.27869
17 2HYR BGC GLC 3.27869
18 2BS5 BGC GAL FUC 3.33333
19 2Y65 ADP 3.33333
20 5KOR GDP 3.33333
21 4QAR ADE 3.48259
22 3U9Z ADP 3.75
23 1W55 C 3.75
24 1SQK ADP 3.75
25 3SJH ATP 3.75
26 1F6D UDP 3.75
27 2D2F ADP 4.16667
28 3QFU ADP 4.16667
29 5ENZ UDP 4.16667
30 2XT3 ADP 4.58333
31 5TV6 PML 4.58333
32 3CM2 X23 4.61538
33 6FLZ MMA 4.86111
34 2VVG ADP 5
35 1CBK ROI 5
36 1VBH PEP 5
37 3DRW AMP 5
38 4BCM T7Z 5
39 2FT0 ACO 5.10638
40 2Y6P CTP 5.12821
41 1ULE GLA GAL NAG 5.33333
42 5HV7 RBL 5.41667
43 5J3R GSH 5.83333
44 5M06 ADP 5.83333
45 3O61 GDD 6.80628
46 3QPB URA 7.91667
47 4CM9 YGL 8.33333
48 3HZT J60 8.33333
49 4A59 AMP 9.58333
50 2A42 ATP 10
51 2A3Z ATP 10
52 2J9D ADP 10.084
53 1VHT BA3 10.0917
54 1MVN FMN 11.4833
55 5A3Y VAL LYS 12.5
56 3LRE ADP 15
Pocket No.: 4; Query (leader) PDB : 3RG9; Ligand: WRA; Similar sites found with APoc: 38
This union binding pocket(no: 4) in the query (biounit: 3rg9.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 1B4B ARG None
2 3FYS PLM 1.66667
3 4JZ8 CIT 2.08333
4 4IA6 EIC 2.08333
5 3ZDS OMD 2.5
6 3ZDS M8O 2.5
7 3LM9 ADP 2.5
8 1KJ8 GAR 2.91667
9 1SKQ GDP 2.91667
10 2J5V PCA 3.33333
11 2BS5 BGC GAL FUC 3.33333
12 1NE6 SP1 3.33333
13 2FFU UDP 3.33333
14 3NKS ACJ 3.33333
15 4URG C2E 3.59281
16 1W55 C 3.75
17 1SQK ADP 3.75
18 2VVG ADP 5
19 2RIO ADP 5
20 2FT0 ACO 5.10638
21 2Y6P CTP 5.12821
22 2V7Y ADP 5.83333
23 3K8D CTP 5.83333
24 5M06 ADP 5.83333
25 5ZZB LAB 5.88235
26 5E5U MLI 7.53769
27 4Z7X 3CX 7.56302
28 1F9V ADP 7.91667
29 3QPB URA 7.91667
30 4CM9 YGL 8.33333
31 3HZT J60 8.33333
32 3GQT UFO 8.75
33 2A42 ATP 10
34 1VHT BA3 10.0917
35 5Y4R C2E 12.4138
36 4UEC MGT 12.5
37 5ZBL AMP 12.8079
38 3LRE ADP 15
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