Receptor
PDB id Resolution Class Description Source Keywords
1J3K 2.1 Å EC: 1.5.1.3 QUADRUPLE MUTANT (N51I+C59R+S108N+I164L) PLASMODIUM FALCIPARUM DIHYDROFOLATE REDUCTASE-THYMIDYLATE SYNTHASE ( PFDHFR-TS) COMPLEXED WITH WR99210, NADPH, AND DUMP PLASMODIUM FALCIPARUM BIFUNCTIONAL OXIDOREDUCTASE TRANSFERASE
Ref.: INSIGHTS INTO ANTIFOLATE RESISTANCE FROM MALARIAL DHFR-TS STRUCTURES. NAT.STRUCT.BIOL. V. 10 357 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NDP A:610;
B:710;
Valid;
Valid;
none;
none;
submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
UMP C:611;
D:711;
Valid;
Valid;
none;
none;
submit data
308.182 C9 H13 N2 O8 P C1[C@...
WRA A:609;
B:709;
Valid;
Valid;
none;
none;
Ki = 0.037 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
1J3I 2.33 Å EC: 1.5.1.3 WILD-TYPE PLASMODIUM FALCIPARUM DIHYDROFOLATE REDUCTASE- THYMIDYLATE SYNTHASE (PFDHFR-TS) COMPLEXED WITH WR99210, N ADPH, AND DUMP PLASMODIUM FALCIPARUM BIFUNCTIONAL OXIDOREDUCTASE TRANSFERASE
Ref.: INSIGHTS INTO ANTIFOLATE RESISTANCE FROM MALARIAL DHFR-TS STRUCTURES. NAT.STRUCT.BIOL. V. 10 357 2003
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 1J3K Ki = 0.037 nM WRA C14 H18 Cl3 N5 O2 CC1(N=C(N=....
2 1J3J Ki = 9.8 nM CP6 C12 H13 Cl N4 CCc1c(c(nc....
3 1J3I Ki = 0.011 nM WRA C14 H18 Cl3 N5 O2 CC1(N=C(N=....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 1J3K Ki = 0.037 nM WRA C14 H18 Cl3 N5 O2 CC1(N=C(N=....
2 1J3J Ki = 9.8 nM CP6 C12 H13 Cl N4 CCc1c(c(nc....
3 1J3I Ki = 0.011 nM WRA C14 H18 Cl3 N5 O2 CC1(N=C(N=....
50% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 1JTU - LYB C35 H42 N8 O15 c1cc(ccc1C....
2 1J3K Ki = 0.037 nM WRA C14 H18 Cl3 N5 O2 CC1(N=C(N=....
3 1J3J Ki = 9.8 nM CP6 C12 H13 Cl N4 CCc1c(c(nc....
4 1J3I Ki = 0.011 nM WRA C14 H18 Cl3 N5 O2 CC1(N=C(N=....
5 1NCE - UMP C9 H13 N2 O8 P C1[C@@H]([....
6 1JTQ - LY3 C20 H21 N9 O4 c1cc(ccc1C....
7 1FWM - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
8 1JG0 ic50 = 5 uM DDT C33 H33 N3 O7 S2 CN(C)c1ccc....
9 1DNA - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
10 6NNR - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
11 1F4F Ki = 24 uM TP3 C17 H20 N2 O9 S c1cc(ccc1C....
12 1SYN Kd = 0.1 nM F89 C27 H24 N4 O6 CC1=Nc2ccc....
13 1KCE - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
14 1DDU - DDU C9 H12 N2 O4 C[C@@H]1[C....
15 4GEV - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
16 1TLC Kd = 0.076 uM DGP C10 H14 N5 O7 P c1nc2c(n1[....
17 1AIQ - UMP C9 H13 N2 O8 P C1[C@@H]([....
18 1TDU - DUR C9 H12 N2 O5 C1[C@@H]([....
19 1AXW - UMP C9 H13 N2 O8 P C1[C@@H]([....
20 6CDZ - UMC C9 H15 N2 O8 P C1CN(C(=O)....
21 1BQ1 - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
22 1KZI - THG C19 H23 N7 O6 c1cc(ccc1C....
23 1ZPR - UMP C9 H13 N2 O8 P C1[C@@H]([....
24 1F4G Ki = 330 nM TP4 C20 H25 N3 O10 S c1cc(ccc1C....
25 1TSD Kd = 0.04 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NDP; Similar ligands found: 180
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 NDP DTT 0.528169 0.891566
25 6V0 0.519685 0.974026
26 NAP 0.514493 0.922078
27 7L1 0.507143 0.763441
28 EAD 0.507143 0.949367
29 A2D 0.504673 0.921053
30 TXE 0.503876 0.935897
31 NA0 0.496454 0.910256
32 TXD 0.496124 0.911392
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 HQG 0.483051 0.909091
38 PAP 0.482456 0.907895
39 BA3 0.481818 0.921053
40 NAJ PZO 0.478261 0.924051
41 ATP 0.477876 0.921053
42 HEJ 0.477876 0.921053
43 B4P 0.477477 0.921053
44 AP5 0.477477 0.921053
45 ADP 0.477477 0.921053
46 OAD 0.47541 0.897436
47 5FA 0.473684 0.921053
48 APR 0.473684 0.896104
49 AR6 0.473684 0.896104
50 AQP 0.473684 0.921053
51 AN2 0.473214 0.909091
52 3OD 0.467742 0.897436
53 50T 0.464912 0.884615
54 NAJ PYZ 0.464789 0.879518
55 9X8 0.463415 0.851852
56 PO4 PO4 A A A A PO4 0.463415 0.857143
57 V3L 0.461538 0.896104
58 2A5 0.46087 0.85
59 AT4 0.460177 0.886076
60 ADQ 0.459016 0.897436
61 4AD 0.459016 0.875
62 A1R 0.459016 0.841463
63 OVE 0.458716 0.8375
64 OMR 0.458647 0.813953
65 PPS 0.457627 0.811765
66 AD9 0.456897 0.897436
67 CA0 0.45614 0.897436
68 M33 0.45614 0.884615
69 ADJ 0.455882 0.879518
70 A3P 0.455357 0.894737
71 KG4 0.452174 0.897436
72 ACP 0.452174 0.897436
73 ENP 0.451613 0.85
74 UP5 0.451128 0.948052
75 SRP 0.45 0.8625
76 ACQ 0.449153 0.897436
77 ANP 0.449153 0.897436
78 PRX 0.448276 0.82716
79 A3R 0.447154 0.841463
80 5AL 0.445378 0.884615
81 KMQ 0.445312 0.886076
82 7D4 0.443478 0.8375
83 ADX 0.443478 0.811765
84 8LQ 0.442623 0.8625
85 8LH 0.438017 0.8625
86 6YZ 0.438017 0.897436
87 A 0.436364 0.894737
88 AMP 0.436364 0.894737
89 4TC 0.433824 0.924051
90 7D3 0.433628 0.8375
91 DCA 0.433566 0.788889
92 ETB 0.433566 0.797753
93 8LE 0.433333 0.851852
94 1ZZ 0.433071 0.802326
95 BIS 0.433071 0.864198
96 JNT 0.432 0.873418
97 00A 0.432 0.864198
98 QA7 0.430894 0.851852
99 ATF 0.429752 0.886076
100 DQV 0.428571 0.934211
101 0T1 0.427586 0.788889
102 8QN 0.427419 0.884615
103 5SV 0.427419 0.788235
104 3AM 0.427273 0.857143
105 N01 0.426573 0.884615
106 LAD 0.425197 0.821429
107 WAQ 0.425197 0.841463
108 PR8 0.425197 0.811765
109 DTP 0.425 0.8375
110 PAJ 0.424 0.843373
111 AMO 0.424 0.886076
112 APC 0.423729 0.886076
113 UPA 0.423358 0.935897
114 48N 0.422222 0.853659
115 PTJ 0.421875 0.853659
116 FYA 0.421875 0.860759
117 CNA 0.421429 0.910256
118 PUA 0.42069 0.9125
119 DND 0.419118 0.910256
120 AV2 0.418033 0.848101
121 COA 0.417808 0.788889
122 3UK 0.417323 0.897436
123 OOB 0.416 0.909091
124 IVC 0.415584 0.78022
125 DAT 0.415254 0.8375
126 NDO 0.414966 0.897436
127 139 0.414286 0.901235
128 B5V 0.414062 0.886076
129 TAT 0.413223 0.886076
130 3AT 0.413223 0.896104
131 T99 0.413223 0.886076
132 L3W 0.413043 0.960526
133 YLB 0.413043 0.784091
134 62F 0.4125 0.823529
135 45A 0.412281 0.848101
136 ABM 0.412281 0.848101
137 B5M 0.412214 0.875
138 YLP 0.411765 0.784091
139 ME8 0.410853 0.802326
140 NB8 0.410853 0.853659
141 SON 0.410256 0.886076
142 DLL 0.409449 0.909091
143 AHX 0.409449 0.853659
144 COS 0.409396 0.771739
145 AMX 0.409396 0.797753
146 CAO 0.409396 0.763441
147 30N 0.409396 0.72449
148 7D5 0.409091 0.8125
149 4UW 0.408759 0.9125
150 F2R 0.408451 0.825581
151 APX 0.407692 0.841463
152 AMP MG 0.40708 0.857143
153 SRA 0.40708 0.85
154 SCO 0.406667 0.788889
155 CMX 0.406667 0.788889
156 TYM 0.405797 0.886076
157 COD 0.405594 0.777778
158 OXK 0.405229 0.771739
159 CA6 0.405229 0.70297
160 AP2 0.405172 0.886076
161 A12 0.405172 0.886076
162 OZV 0.404762 0.896104
163 9SN 0.40458 0.853659
164 LAQ 0.404412 0.802326
165 T5A 0.404255 0.914634
166 FCX 0.403974 0.763441
167 FAM 0.403974 0.771739
168 ACO 0.403974 0.763441
169 CUU 0.403361 0.896104
170 YLC 0.402878 0.823529
171 1VU 0.402597 0.763441
172 B5Y 0.401515 0.875
173 FA5 0.401515 0.886076
174 HAX 0.401316 0.771739
175 CAJ 0.4 0.771739
176 AR6 AR6 0.4 0.871795
177 TXA 0.4 0.886076
178 APU 0.4 0.923077
179 4UU 0.4 0.948052
180 AFH 0.4 0.843373
Ligand no: 2; Ligand: UMP; Similar ligands found: 59
No: Ligand ECFP6 Tc MDL keys Tc
1 UMP 1 1
2 DU 1 1
3 DUD 0.8 0.985075
4 UC5 0.772727 0.970588
5 DUT 0.753623 0.985075
6 DUN 0.75 0.956522
7 DUP 0.742857 0.956522
8 DUT MG 0.694444 0.955224
9 DUS 0.692308 0.853333
10 DUR 0.683333 0.852941
11 UMP AF3 PO4 0.675676 0.876712
12 DDN 0.632353 1
13 UFP 0.591549 0.929577
14 BRU 0.583333 0.929577
15 5HU 0.583333 0.942857
16 TMP 0.583333 0.956522
17 UM3 0.57971 0.955224
18 5IU 0.575342 0.929577
19 DC 0.561644 0.928571
20 DCM 0.561644 0.928571
21 BVP 0.531646 0.942857
22 DU DU DU DU BRU DU DU 0.53125 0.864865
23 U 0.527778 0.911765
24 U5P 0.527778 0.911765
25 DDU 0.523077 0.753623
26 UMC 0.520548 0.941176
27 QBT 0.493333 0.927536
28 DUA 0.487805 0.783784
29 DU3 0.487805 0.780822
30 5CM 0.481013 0.890411
31 DU4 0.47619 0.76
32 TYD 0.469136 0.942857
33 YYY 0.451219 0.915493
34 UDP 0.45 0.898551
35 TTP 0.447059 0.942857
36 8OG 0.435294 0.835443
37 U2P 0.434211 0.884058
38 U3P 0.434211 0.897059
39 UA3 0.434211 0.897059
40 UTP 0.433735 0.898551
41 44P 0.43038 0.914286
42 DCP 0.430233 0.915493
43 U5F 0.428571 0.898551
44 0KX 0.425287 0.890411
45 DUX 0.411765 0.756757
46 2KH 0.411765 0.873239
47 UMF 0.410256 0.84507
48 UPU 0.409091 0.871429
49 F6G 0.409091 0.876712
50 TTP MG 0.409091 0.914286
51 139 0.409091 0.8
52 URI 0.408451 0.771429
53 TBD 0.406977 0.90411
54 DU DU DU DU BRU DA DU 0.40625 0.771084
55 PUA 0.405172 0.833333
56 UNP 0.402299 0.873239
57 UAD 0.4 0.873239
58 PUP 0.4 0.955882
59 UDX 0.4 0.873239
Ligand no: 3; Ligand: WRA; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 WRA 1 1
2 EA6 0.681159 0.985075
3 WRB 0.57971 0.955224
4 P65 0.402597 0.73913
Similar Ligands (3D)
Ligand no: 1; Ligand: NDP; Similar ligands found: 6
No: Ligand Similarity coefficient
1 NAD 0.9403
2 NHD 0.9199
3 NAJ 0.9080
4 A3D 0.9036
5 8ID 0.8925
6 NAE 0.8727
Ligand no: 2; Ligand: UMP; Similar ligands found: 228
No: Ligand Similarity coefficient
1 O7E 0.9818
2 UP6 0.9811
3 CAR 0.9786
4 C5P 0.9776
5 H2U 0.9734
6 DOC 0.9731
7 FN5 0.9709
8 CH 0.9709
9 C 0.9709
10 BMP 0.9657
11 5FU 0.9654
12 PSU 0.9649
13 NUP 0.9639
14 FDM 0.9637
15 NYM 0.9607
16 9L3 0.9600
17 DI 0.9588
18 16B 0.9581
19 DA 0.9576
20 D5M 0.9575
21 5BU 0.9565
22 AS 0.9552
23 BMQ 0.9550
24 TKW 0.9540
25 D4M 0.9520
26 2DT 0.9518
27 U6M 0.9472
28 FNU 0.9456
29 PFU 0.9436
30 S5P 0.9389
31 AMP 0.9373
32 6MA 0.9373
33 NIA 0.9372
34 AMZ 0.9352
35 C2R 0.9339
36 U4S 0.9318
37 IMP 0.9317
38 JW5 0.9289
39 IRP 0.9280
40 AIR 0.9272
41 T3S 0.9262
42 6CN 0.9250
43 FMP 0.9226
44 CNU 0.9218
45 8BR 0.9207
46 8OP 0.9197
47 CDP 0.9193
48 6SY 0.9172
49 ATM 0.9158
50 U2S 0.9156
51 VIB 0.9154
52 NMN 0.9150
53 DGP 0.9149
54 DG 0.9149
55 5HM 0.9140
56 NCN 0.9130
57 7D5 0.9123
58 U1S 0.9118
59 U3S 0.9118
60 CC7 0.9117
61 GAR 0.9071
62 0RA 0.9063
63 103 0.9062
64 TXS 0.9056
65 2GE 0.9052
66 27M 0.9047
67 5QT 0.9046
68 MTE 0.9036
69 ZAS 0.9035
70 M2T 0.9033
71 5GP 0.9002
72 G 0.9002
73 71V 0.8999
74 AOC 0.8989
75 FT1 0.8985
76 XMP 0.8981
77 6AU 0.8980
78 6OG 0.8979
79 AZU 0.8977
80 N5O 0.8973
81 OMP 0.8973
82 IRN 0.8969
83 IGP 0.8969
84 3RC 0.8965
85 CMP 0.8957
86 T7O 0.8956
87 QTJ 0.8953
88 HDI 0.8952
89 IMU 0.8944
90 FX5 0.8942
91 UN3 0.8936
92 K4T 0.8926
93 VKE 0.8917
94 NEC 0.8912
95 A3N 0.8912
96 S0J 0.8894
97 8GM 0.8889
98 FT2 0.8886
99 2JP 0.8880
100 M8Q 0.8875
101 FAI 0.8859
102 43J 0.8854
103 2T4 0.8854
104 K8W 0.8849
105 90J 0.8849
106 PZB 0.8844
107 6PG 0.8843
108 GA6 0.8843
109 2OM 0.8826
110 9RK 0.8826
111 RP1 0.8826
112 DRM 0.8822
113 43F 0.8816
114 90G 0.8810
115 G3P IDM 0.8805
116 JVD 0.8804
117 6JD 0.8804
118 GG5 0.8801
119 0SX 0.8797
120 T3P 0.8797
121 43G 0.8796
122 QTK 0.8794
123 MTA 0.8790
124 MTI 0.8789
125 U55 0.8784
126 MTH 0.8783
127 SP1 0.8783
128 ML2 0.8775
129 34L 0.8773
130 PB2 0.8764
131 20P 0.8761
132 IWH 0.8750
133 TWB 0.8748
134 1CE 0.8747
135 IPJ 0.8746
136 QTV 0.8744
137 OAQ 0.8742
138 42M 0.8740
139 TDH 0.8738
140 S1D 0.8737
141 101 0.8735
142 JSX 0.8733
143 SNJ 0.8731
144 MTM 0.8731
145 22T 0.8728
146 HDU 0.8728
147 WDW 0.8726
148 KU1 0.8726
149 15I 0.8725
150 TCL 0.8725
151 L02 0.8724
152 QTD 0.8722
153 SIJ 0.8716
154 HMK 0.8715
155 N8M 0.8713
156 PCG 0.8712
157 S45 0.8711
158 O7M 0.8709
159 9W8 0.8706
160 BHF 0.8706
161 JON 0.8698
162 0QX 0.8693
163 9XZ 0.8689
164 VBC 0.8686
165 4BH 0.8682
166 UUL 0.8671
167 69W 0.8664
168 F91 0.8662
169 O8M 0.8659
170 1Q2 0.8654
171 6JJ 0.8652
172 DZJ 0.8650
173 97K 0.8649
174 AZZ 0.8647
175 W1G 0.8645
176 C5Q 0.8642
177 4X2 0.8639
178 9HK 0.8639
179 49K 0.8637
180 I5A 0.8635
181 BL6 0.8634
182 583 0.8634
183 5KN 0.8629
184 8RK 0.8629
185 IPL 0.8629
186 SYD 0.8628
187 EUB 0.8623
188 3N4 0.8621
189 SJR 0.8619
190 BIT 0.8618
191 Q7U 0.8616
192 FBP 0.8616
193 613 0.8615
194 GO1 0.8615
195 H3W 0.8613
196 122 0.8606
197 35G 0.8606
198 CTN 0.8605
199 58L 0.8604
200 I22 0.8603
201 F5A 0.8602
202 JHY 0.8601
203 0QR 0.8600
204 RF2 0.8599
205 HVE 0.8596
206 1ER 0.8589
207 62D 0.8584
208 DCZ 0.8582
209 UN9 0.8570
210 THP 0.8570
211 MBY 0.8569
212 D25 0.8567
213 CAP 0.8564
214 121 0.8559
215 WLL 0.8551
216 WDT 0.8550
217 Z3R 0.8548
218 35K 0.8546
219 5WS 0.8542
220 CLM 0.8535
221 AFP 0.8535
222 JP5 0.8535
223 H48 0.8533
224 13F 0.8532
225 RGK 0.8530
226 EFX 0.8518
227 TVC 0.8518
228 6QT 0.8507
Ligand no: 3; Ligand: WRA; Similar ligands found: 2
No: Ligand Similarity coefficient
1 KT4 0.8698
2 KT1 0.8673
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1J3I; Ligand: WRA; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 1j3i.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
1 5DXV NAP 32.6923
Pocket No.: 2; Query (leader) PDB : 1J3I; Ligand: UMP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1j3i.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1J3I; Ligand: WRA; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 1j3i.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
1 5DXV NAP 32.6923
Pocket No.: 4; Query (leader) PDB : 1J3I; Ligand: NDP; Similar sites found with APoc: 1
This union binding pocket(no: 4) in the query (biounit: 1j3i.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 5DXV NAP 32.6923
Pocket No.: 5; Query (leader) PDB : 1J3I; Ligand: UMP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1j3i.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1J3I; Ligand: NDP; Similar sites found with APoc: 1
This union binding pocket(no: 6) in the query (biounit: 1j3i.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 5DXV NAP 32.6923
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