Receptor
PDB id Resolution Class Description Source Keywords
2blc 2.25 Å EC: 1.5.1.3 SP21 DOUBLE MUTANT P. VIVAX DIHYDROFOLATE REDUCTASE IN COMPL DES-CHLOROPYRIMETHAMINE PLASMODIUM VIVAX DIHYDROFOLATE REDUCTASE PLASMODIUM VIVAX MALARIA DRUG RESTHYMIDYLATE SYNTHASE PYRIMETHAMINE DOUBLE MUTANT OXIDORE
Ref.: CRYSTAL STRUCTURE OF DIHYDROFOLATE REDUCTASE FROM P 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
CP7 A:1240;
 Valid;
 none;
 Ki = 7.3 nM
214.266 C12 H14 N4 CCc1c...
MES A:1241;
 Invalid;
 none;
 submit data
195.237 C6 H13 N O4 S C1COC...
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: CP7; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 CP7 1 1
2 CP6 0.625 0.904762
3 9RR 0.563636 0.730769
4 9QR 0.484848 0.703704
5 7IG 0.454545 0.844444
6 9QO 0.444444 0.703704
7 L1B 0.405405 0.633333
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: CP7; Similar ligands found: 134
No: Ligand Similarity coefficient
1 S0G 0.9586
2 AU8 0.9549
3 DC5 0.9537
4 1CY 0.9499
5 B2Y 0.9320
6 89J 0.9316
7 BPS 0.9291
8 C2M 0.9236
9 GFE 0.9216
10 F5F 0.9194
11 54E 0.9182
12 BPY 0.9173
13 22L 0.9167
14 9H2 0.9165
15 BCK 0.9162
16 BP6 0.9147
17 A4N 0.9136
18 61O 0.9125
19 KP2 0.9089
20 MPK 0.9086
21 NAG 0.9047
22 OBP 0.9024
23 AWE 0.9023
24 A4T 0.9018
25 SV4 0.9013
26 CLU 0.9002
27 Y0V 0.9000
28 B4O 0.8998
29 NGA 0.8991
30 49O 0.8989
31 OQC 0.8988
32 AUT 0.8987
33 F69 0.8977
34 9FH 0.8973
35 60Q 0.8962
36 NDG 0.8958
37 SNG 0.8938
38 LOG 0.8936
39 T2D 0.8933
40 JRB 0.8926
41 C93 0.8924
42 A9O 0.8918
43 1FF 0.8910
44 A2G 0.8902
45 NZ3 0.8891
46 BP3 0.8883
47 A7K 0.8877
48 42R 0.8876
49 CPZ 0.8869
50 A9K 0.8866
51 0OK 0.8865
52 L13 0.8854
53 S7B 0.8852
54 A9P 0.8850
55 CC5 0.8849
56 S3C 0.8847
57 PZ8 0.8842
58 MAG 0.8837
59 EF2 0.8835
60 PIR 0.8830
61 X04 0.8819
62 H4B 0.8817
63 ACE PHE 0.8811
64 HHT 0.8809
65 977 0.8808
66 BY5 0.8793
67 J27 0.8791
68 L1T 0.8791
69 STZ 0.8787
70 FMQ 0.8786
71 PMP 0.8782
72 RKN 0.8775
73 6J9 0.8766
74 HBI 0.8765
75 H2B 0.8765
76 92O 0.8762
77 C1M 0.8758
78 GDL 0.8757
79 PLP 0.8757
80 MIL 0.8756
81 PYU 0.8756
82 M4B 0.8751
83 HNH 0.8750
84 96R 0.8744
85 ADN 0.8741
86 BIO 0.8739
87 NBG 0.8736
88 CFA 0.8732
89 AKD 0.8726
90 A4Q 0.8720
91 49N 0.8716
92 G1P 0.8713
93 293 0.8712
94 TC8 0.8711
95 GZQ 0.8709
96 50C 0.8708
97 6EL 0.8707
98 505 0.8697
99 9GP 0.8694
100 6HX 0.8691
101 JUO 0.8684
102 46P 0.8684
103 KF5 0.8683
104 N8Z 0.8677
105 S3B 0.8676
106 PXP 0.8670
107 N3W 0.8666
108 BNX 0.8665
109 5OO 0.8662
110 NOK 0.8645
111 5AD 0.8639
112 CR1 0.8635
113 OX2 0.8634
114 SBK 0.8616
115 52C 0.8609
116 0J4 0.8606
117 3WJ 0.8601
118 2K8 0.8592
119 HNK 0.8591
120 EV2 0.8590
121 JAK 0.8590
122 LP8 0.8588
123 LZB 0.8582
124 2LX 0.8580
125 GL5 0.8580
126 GL2 0.8574
127 KYN 0.8571
128 IPT 0.8570
129 JO5 0.8553
130 I4D 0.8541
131 GL7 0.8535
132 A8Q 0.8531
133 9GW 0.8528
134 P0P 0.8512
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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