Receptor
PDB id Resolution Class Description Source Keywords
2bl9 1.9 Å EC: 1.5.1.3 X-RAY CRYSTAL STRUCTURE OF PLASMODIUM VIVAX DIHYDROFOLATE REDUCTASE IN COMPLEX WITH PYRIMETHAMINE AND ITS DERIVATIVE PLASMODIUM VIVAX DIHYDROFOLATE REDUCTASE PLAMODIUM VIVAX PYRIMETHAMINE MALARIA DRUG RESISTANCE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF DIHYDROFOLATE REDUCTASE FROM PLASMODIUM VIVAX: PYRIMETHAMINE DISPLACEMENT LINKED WITH MUTATION-INDUCED RESISTANCE. PROC.NATL.ACAD.SCI.USA V. 102 13046 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CP6 A:1240;
Valid;
none;
Ki = 0.16 nM
248.711 C12 H13 Cl N4 CCc1c...
NDP A:1239;
Valid;
none;
submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2BL9 1.9 Å EC: 1.5.1.3 X-RAY CRYSTAL STRUCTURE OF PLASMODIUM VIVAX DIHYDROFOLATE REDUCTASE IN COMPLEX WITH PYRIMETHAMINE AND ITS DERIVATIVE PLASMODIUM VIVAX DIHYDROFOLATE REDUCTASE PLAMODIUM VIVAX PYRIMETHAMINE MALARIA DRUG RESISTANCE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF DIHYDROFOLATE REDUCTASE FROM PLASMODIUM VIVAX: PYRIMETHAMINE DISPLACEMENT LINKED WITH MUTATION-INDUCED RESISTANCE. PROC.NATL.ACAD.SCI.USA V. 102 13046 2005
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 2BLC Ki = 7.3 nM CP7 C12 H14 N4 CCc1c(c(nc....
2 2BL9 Ki = 0.16 nM CP6 C12 H13 Cl N4 CCc1c(c(nc....
3 2BLA Ki = 50 nM CP6 C12 H13 Cl N4 CCc1c(c(nc....
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 2BLC Ki = 7.3 nM CP7 C12 H14 N4 CCc1c(c(nc....
2 2BL9 Ki = 0.16 nM CP6 C12 H13 Cl N4 CCc1c(c(nc....
3 2BLA Ki = 50 nM CP6 C12 H13 Cl N4 CCc1c(c(nc....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 2BLC Ki = 7.3 nM CP7 C12 H14 N4 CCc1c(c(nc....
2 2BL9 Ki = 0.16 nM CP6 C12 H13 Cl N4 CCc1c(c(nc....
3 2BLA Ki = 50 nM CP6 C12 H13 Cl N4 CCc1c(c(nc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CP6; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 CP6 1 1
2 CP7 0.625 0.904762
3 9RR 0.571429 0.678571
4 7IG 0.484848 0.891304
5 9QR 0.470588 0.655172
Ligand no: 2; 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
Similar Ligands (3D)
Ligand no: 1; Ligand: CP6; Similar ligands found: 227
No: Ligand Similarity coefficient
1 1CY 0.9713
2 C2M 0.9518
3 GFE 0.9441
4 S0G 0.9394
5 A7K 0.9365
6 89J 0.9364
7 AU8 0.9308
8 DC5 0.9272
9 4GP 0.9271
10 YX1 0.9252
11 STZ 0.9252
12 26C 0.9250
13 A4Q 0.9240
14 MPK 0.9213
15 B2Y 0.9170
16 MOK 0.9161
17 42R 0.9160
18 50C 0.9151
19 FMQ 0.9146
20 RUG 0.9143
21 22L 0.9142
22 CR1 0.9132
23 54E 0.9132
24 C93 0.9132
25 9GP 0.9129
26 KP2 0.9126
27 EF2 0.9126
28 56N 0.9113
29 Q0K 0.9110
30 3Y7 0.9103
31 16Z 0.9093
32 F5F 0.9091
33 BCK 0.9083
34 J27 0.9076
35 DKX 0.9058
36 DKZ 0.9057
37 A4N 0.9045
38 4NR 0.9039
39 H75 0.9036
40 1FF 0.9034
41 A4B 0.9034
42 A1Y 0.9032
43 CJB 0.9032
44 8D6 0.9032
45 6EL 0.9023
46 A9O 0.9022
47 4MP 0.9022
48 W29 0.9017
49 B4O 0.9017
50 KF5 0.9009
51 9FH 0.9009
52 IQW 0.9008
53 61O 0.9003
54 EI1 0.9002
55 SV4 0.8996
56 H4B 0.8992
57 A8Q 0.8991
58 BPS 0.8989
59 GAT 0.8985
60 BPY 0.8983
61 MEX 0.8973
62 E3X 0.8964
63 BP6 0.8964
64 AWE 0.8955
65 SQ7 0.8951
66 FTV 0.8948
67 CPW 0.8943
68 9FG 0.8940
69 AUT 0.8938
70 CC5 0.8936
71 49O 0.8935
72 7NU 0.8933
73 CLU 0.8930
74 3WJ 0.8926
75 4AB 0.8924
76 H2B 0.8915
77 CTN 0.8915
78 9H2 0.8914
79 0OK 0.8914
80 PIR 0.8912
81 BIO 0.8911
82 PZ8 0.8909
83 5AD 0.8908
84 96R 0.8908
85 BHS 0.8905
86 7EL 0.8904
87 OQC 0.8903
88 URI 0.8901
89 A4T 0.8899
90 A9P 0.8895
91 789 0.8892
92 CGW 0.8889
93 8UY 0.8875
94 7L4 0.8873
95 X48 0.8868
96 OBP 0.8868
97 F69 0.8862
98 Y70 0.8862
99 JUO 0.8856
100 HBI 0.8856
101 XFE 0.8851
102 JRB 0.8847
103 TGW 0.8845
104 N8Z 0.8844
105 MAG 0.8843
106 LOG 0.8841
107 HNH 0.8840
108 QZ8 0.8839
109 3WK 0.8838
110 B61 0.8837
111 JFS 0.8836
112 XIF XYP 0.8835
113 XYP XIF 0.8834
114 NYJ 0.8833
115 DNB 0.8823
116 L13 0.8821
117 PVK 0.8820
118 OUB 0.8820
119 PVQ 0.8818
120 49N 0.8817
121 WOE 0.8815
122 Y0V 0.8812
123 6WR 0.8805
124 K80 0.8802
125 NAG 0.8798
126 BP7 0.8795
127 BP3 0.8790
128 SQP 0.8789
129 A9K 0.8787
130 RVE 0.8781
131 6J9 0.8780
132 977 0.8780
133 RME 0.8779
134 MIL 0.8778
135 M4B 0.8777
136 KW7 0.8777
137 2B4 0.8774
138 2JX 0.8772
139 CHQ 0.8769
140 RKN 0.8762
141 T2D 0.8755
142 6NZ 0.8754
143 5I5 0.8752
144 2LX 0.8751
145 GPK 0.8749
146 NFK 0.8743
147 ADN 0.8742
148 AJD 0.8736
149 NBG 0.8736
150 0L8 0.8733
151 PMP 0.8732
152 NDG 0.8728
153 AKD 0.8721
154 92O 0.8721
155 S3C 0.8721
156 TRP 0.8720
157 CG8 0.8714
158 BY5 0.8711
159 F4U 0.8710
160 LVY 0.8710
161 1KN 0.8709
162 HNL 0.8709
163 TC8 0.8700
164 NQH 0.8698
165 CFA 0.8686
166 PYU 0.8685
167 CU8 0.8683
168 SLY 0.8681
169 JO5 0.8679
170 FCW 0.8677
171 6J5 0.8676
172 NGA 0.8675
173 90J 0.8671
174 G1P 0.8669
175 AVX 0.8667
176 458 0.8665
177 N3W 0.8662
178 7M5 0.8662
179 FD7 0.8660
180 AMR 0.8660
181 PQS 0.8660
182 4FC 0.8655
183 PLP 0.8654
184 A2G 0.8654
185 92G 0.8652
186 I5A 0.8652
187 AP4 0.8651
188 64I 0.8650
189 2N6 0.8650
190 RGG 0.8645
191 DCZ 0.8643
192 LOT 0.8637
193 BRH 0.8634
194 NE1 0.8634
195 60Q 0.8632
196 3WO 0.8631
197 3WN 0.8631
198 X04 0.8628
199 GEN 0.8626
200 JAK 0.8623
201 2K8 0.8620
202 XDL XYP 0.8620
203 2AN 0.8620
204 6HX 0.8619
205 MIF 0.8618
206 GTC 0.8607
207 CPZ 0.8605
208 F4K 0.8605
209 7M2 0.8591
210 72E 0.8586
211 MUR 0.8583
212 MSR 0.8581
213 H70 0.8580
214 LZB 0.8580
215 3D1 0.8577
216 46P 0.8576
217 HHS 0.8575
218 ACE PHE 0.8574
219 QME 0.8566
220 2TU 0.8563
221 PXP 0.8562
222 PBQ 0.8557
223 FYR 0.8547
224 G6P 0.8544
225 GI3 0.8531
226 RBV 0.8517
227 PH2 0.8506
Ligand no: 2; 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2BL9; Ligand: NDP; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 2bl9.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 5DXV NAP 31.4103
2 3NRR NAP 42.437
3 3NRR NAP 42.437
4 3NRR D16 42.437
5 3NRR D16 42.437
Pocket No.: 2; Query (leader) PDB : 2BL9; Ligand: CP6; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 2bl9.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 5DXV NAP 31.4103
2 3NRR NAP 42.437
3 3NRR NAP 42.437
4 3NRR D16 42.437
5 3NRR D16 42.437
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