Receptor
PDB id Resolution Class Description Source Keywords
2bla 2.5 Å EC: 1.5.1.3 SP21 DOUBLE MUTANT P. VIVAX DIHYDROFOLATE REDUCTASE IN COMPL PYRIMETHAMINE PLASMODIUM VIVAX DIHYDROFOLATE REDUCTASE PLASMODIUM VIVAX PYRIMETHAMINE MADRUG RESISTANCE OXIDOREDUCTASE
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
CP6 A:1240;
Valid;
none;
Ki = 50 nM
248.711 C12 H13 Cl 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 28 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 22 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 12 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
Ligand no: 1; Ligand: CP6; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 CP6 1 1
2 CP7 0.625 0.904762
3 7IG 0.484848 0.891304
Ligand no: 2; Ligand: NDP; Similar ligands found: 159
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 DG1 0.68 1
8 1DG 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 2AM 0.529412 0.87013
23 6V0 0.519685 0.974026
24 NAP 0.514493 0.922078
25 EAD 0.507143 0.949367
26 A2D 0.504673 0.921053
27 TXE 0.503876 0.935897
28 NA0 0.496454 0.910256
29 TXD 0.496124 0.911392
30 SAP 0.495575 0.875
31 AGS 0.495575 0.875
32 P1H 0.493056 0.925926
33 CO7 0.489796 0.791209
34 TAP 0.489362 0.864198
35 PAP 0.482456 0.907895
36 BA3 0.481818 0.921053
37 NAJ PZO 0.478261 0.924051
38 ATP 0.477876 0.921053
39 B4P 0.477477 0.921053
40 ADP 0.477477 0.921053
41 AP5 0.477477 0.921053
42 OAD 0.47541 0.897436
43 5FA 0.473684 0.921053
44 AR6 0.473684 0.896104
45 APR 0.473684 0.896104
46 AQP 0.473684 0.921053
47 AN2 0.473214 0.909091
48 3OD 0.467742 0.897436
49 50T 0.464912 0.884615
50 PO4 PO4 A A A A PO4 0.463415 0.857143
51 V3L 0.461538 0.896104
52 2A5 0.46087 0.85
53 A1R 0.459016 0.841463
54 ADQ 0.459016 0.897436
55 4AD 0.459016 0.875
56 OVE 0.458716 0.8375
57 OMR 0.458647 0.813953
58 PPS 0.457627 0.811765
59 AD9 0.456897 0.897436
60 CA0 0.45614 0.897436
61 M33 0.45614 0.884615
62 ADJ 0.455882 0.879518
63 A3P 0.455357 0.894737
64 ACP 0.452174 0.897436
65 ENP 0.451613 0.85
66 UP5 0.451128 0.948052
67 SRP 0.45 0.8625
68 ANP 0.449153 0.897436
69 ACQ 0.449153 0.897436
70 PRX 0.448276 0.82716
71 5AL 0.445378 0.884615
72 7D4 0.443478 0.8375
73 ADX 0.443478 0.811765
74 AMP 0.436364 0.894737
75 A 0.436364 0.894737
76 4TC 0.433824 0.924051
77 7D3 0.433628 0.8375
78 ETB 0.433566 0.797753
79 DCA 0.433566 0.788889
80 1ZZ 0.433071 0.802326
81 BIS 0.433071 0.864198
82 00A 0.432 0.864198
83 ATF 0.429752 0.886076
84 0T1 0.427586 0.788889
85 5SV 0.427419 0.788235
86 8QN 0.427419 0.884615
87 3AM 0.427273 0.857143
88 N01 0.426573 0.884615
89 PR8 0.425197 0.811765
90 WAQ 0.425197 0.841463
91 LAD 0.425197 0.821429
92 DTP 0.425 0.8375
93 AMO 0.424 0.886076
94 PAJ 0.424 0.843373
95 APC 0.423729 0.886076
96 UPA 0.423358 0.935897
97 48N 0.422222 0.853659
98 FYA 0.421875 0.860759
99 PTJ 0.421875 0.853659
100 CNA 0.421429 0.910256
101 PUA 0.42069 0.9125
102 NXX 0.419118 0.910256
103 DND 0.419118 0.910256
104 AV2 0.418033 0.848101
105 COA 0.417808 0.788889
106 3UK 0.417323 0.897436
107 OOB 0.416 0.909091
108 IVC 0.415584 0.78022
109 DAT 0.415254 0.8375
110 NDO 0.414966 0.897436
111 139 0.414286 0.901235
112 3AT 0.413223 0.896104
113 TAT 0.413223 0.886076
114 YLB 0.413043 0.784091
115 62F 0.4125 0.823529
116 ABM 0.412281 0.848101
117 YAP 0.412214 0.875
118 YLP 0.411765 0.784091
119 ME8 0.410853 0.802326
120 NB8 0.410853 0.853659
121 SON 0.410256 0.886076
122 DLL 0.409449 0.909091
123 AHX 0.409449 0.853659
124 COS 0.409396 0.771739
125 AMX 0.409396 0.797753
126 CAO 0.409396 0.763441
127 30N 0.409396 0.72449
128 7D5 0.409091 0.8125
129 4UW 0.408759 0.9125
130 APX 0.407692 0.841463
131 SRA 0.40708 0.85
132 CMX 0.406667 0.788889
133 SCO 0.406667 0.788889
134 TYM 0.405797 0.886076
135 COD 0.405594 0.777778
136 OXK 0.405229 0.771739
137 CA6 0.405229 0.70297
138 A12 0.405172 0.886076
139 AP2 0.405172 0.886076
140 9SN 0.40458 0.853659
141 LAQ 0.404412 0.802326
142 T5A 0.404255 0.914634
143 FAM 0.403974 0.771739
144 ACO 0.403974 0.763441
145 FCX 0.403974 0.763441
146 AMP MG 0.403509 0.825
147 VO4 ADP 0.403226 0.860759
148 ADP VO4 0.403226 0.860759
149 YLC 0.402878 0.823529
150 1VU 0.402597 0.763441
151 FA5 0.401515 0.886076
152 HAX 0.401316 0.771739
153 APU 0.4 0.923077
154 TXA 0.4 0.886076
155 A U 0.4 0.898734
156 4UU 0.4 0.948052
157 AFH 0.4 0.843373
158 CAJ 0.4 0.771739
159 AR6 AR6 0.4 0.871795
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2BL9; Ligand: NDP; Similar sites found: 45
This union binding pocket(no: 1) in the query (biounit: 2bl9.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3B6C SDN 0.009047 0.44547 1.28205
2 3KYG 5GP 5GP 0.01105 0.42036 1.32159
3 4WZ6 ATP 0.03968 0.41195 2.10084
4 5T96 79J 0.03959 0.40575 2.10084
5 2ACV UDP 0.003446 0.44892 2.52101
6 5M0T AKG 0.04777 0.40582 2.52101
7 4PPF FLC 0.02064 0.44104 2.94118
8 1QPR PHT 0.03216 0.41669 2.94118
9 5BXV MGP 0.04093 0.40618 3.125
10 3B6O TMP 0.02902 0.41788 3.36134
11 2CBZ ATP 0.02962 0.42536 3.37553
12 1JJV ATP 0.02533 0.42432 3.39806
13 4RL4 PPV 0.03983 0.41975 3.78151
14 4ONQ SFG 0.01951 0.40218 3.78151
15 1YQT ADP 0.02672 0.42262 4.20168
16 2YVK MRU 0.02209 0.40263 4.20168
17 3B5J 12D 0.03374 0.4143 4.62185
18 1JJ7 ADP 0.03029 0.42481 5.04202
19 2J5V PCA 0.01193 0.44756 5.46218
20 3HBF UDP 0.008901 0.41483 5.46218
21 4HA9 NDP 0.0000000098 0.51637 5.88235
22 4WOV 3SM 0.009971 0.43004 5.88235
23 2ZJ5 ADP 0.0427 0.4108 5.88235
24 2QV7 ADP 0.01003 0.42239 6.30252
25 2OFE NAG 0.03757 0.41077 6.33803
26 4UCC ZKW 0.01258 0.43486 6.43777
27 1T9D P22 0.01316 0.43663 6.72269
28 5E5U MLI 0.004842 0.47382 7.14286
29 3Q3H UDP 0.04877 0.40547 7.14286
30 5TME UDP 0.003498 0.45761 7.98319
31 1TV5 N8E 0.04494 0.41579 7.98319
32 2OBM ADP 0.01084 0.4481 8.40336
33 3LRE ADP 0.04419 0.40683 8.82353
34 1ZJ6 G3D 0.03107 0.40499 8.82353
35 1FWV SGA MAG FUC 0.0282 0.42003 9.70149
36 3KDM TES 0.04428 0.40461 11.1111
37 4BGB ADP 0.04194 0.40169 14.7059
38 1WZ1 DNS 0.03135 0.41773 15.0442
39 5A07 GDP 0.02583 0.4127 15.126
40 5FJJ MAN 0.01968 0.40954 18.0672
41 5DXV NAP 0.00000000003823 0.57716 31.4103
42 3NRR D16 0.000000000000003553 0.84252 42.437
43 3NRR NAP 0.000000000000002554 0.8379 42.437
44 4EIL NDP 0.00000000000006428 0.70739 44.5378
45 4EIL FOL 0.00000003662 0.44412 44.5378
Pocket No.: 2; Query (leader) PDB : 2BL9; Ligand: CP6; Similar sites found: 84
This union binding pocket(no: 2) in the query (biounit: 2bl9.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2D2F ADP 0.01633 0.44095 0.840336
2 1AX2 NDG GAL 0.04789 0.4059 1.2605
3 3B6C SDN 0.009047 0.44547 1.28205
4 3KYG 5GP 5GP 0.01105 0.42036 1.32159
5 1NF8 BOG 0.03211 0.42348 1.44928
6 1G6H ADP 0.02081 0.43267 1.68067
7 3CBG SAH 0.02052 0.40416 1.72414
8 2IYA UDP 0.01004 0.41891 2.10084
9 2IYF UDP 0.01476 0.41426 2.10084
10 4WZ6 ATP 0.03968 0.41195 2.10084
11 5T96 79J 0.03959 0.40575 2.10084
12 1NJJ ORX 0.01352 0.40368 2.10084
13 3VGL ANP 0.0262 0.40215 2.10084
14 2ACV UDP 0.003446 0.44892 2.52101
15 2NUN ADP 0.03124 0.41213 2.52101
16 4OH4 ANP 0.01486 0.41083 2.52101
17 5M0T AKG 0.04777 0.40582 2.52101
18 3M2W L8I 0.001308 0.47447 2.94118
19 4PPF FLC 0.02064 0.44104 2.94118
20 3TDC 0EU 0.002954 0.43675 2.94118
21 1QPR PHT 0.03216 0.41669 2.94118
22 3NHB ADP 0.03299 0.41631 2.94118
23 2WIC GNP 0.02612 0.40883 2.94118
24 1UXX XYP XYP XYP XYP XYP 0.04722 0.40624 3.00752
25 3KYF 5GP 5GP 0.005423 0.44779 3.0303
26 5BXV MGP 0.04093 0.40618 3.125
27 2FFU UDP 0.02032 0.40437 3.19361
28 1MVN FMN 0.007707 0.40601 3.34928
29 3B6O TMP 0.02902 0.41788 3.36134
30 2WOE AR6 0.0159 0.40053 3.36134
31 1SKQ GDP 0.03856 0.40019 3.36134
32 2CBZ ATP 0.02962 0.42536 3.37553
33 1JJV ATP 0.02533 0.42432 3.39806
34 3EYK EYK 0.031 0.44492 3.78151
35 2OG2 MLI 0.0122 0.43764 3.78151
36 4RL4 PPV 0.03983 0.41975 3.78151
37 4ONQ SFG 0.01951 0.40218 3.78151
38 2VOH CIT 0.02072 0.4162 3.82166
39 3ITJ CIT 0.001524 0.49607 4.20168
40 1YQT ADP 0.02672 0.42262 4.20168
41 2YVK MRU 0.02209 0.40263 4.20168
42 2FT0 ACO 0.01801 0.41008 4.25532
43 3B5J 12D 0.03374 0.4143 4.62185
44 2HHP FLC 0.03928 0.40257 4.62185
45 2AWN ADP 0.01056 0.44277 5.04202
46 1JJ7 ADP 0.03029 0.42481 5.04202
47 2X1E X1E 0.02821 0.41787 5.04202
48 1UJ5 5RP 0.03525 0.40219 5.28634
49 2J5V PCA 0.01193 0.44756 5.46218
50 3HBF UDP 0.008901 0.41483 5.46218
51 3NOJ PYR 0.04593 0.41093 5.46218
52 3FIU POP 0.03412 0.41935 5.62249
53 4HA9 NDP 0.0000000098 0.51637 5.88235
54 4WOV 3SM 0.009971 0.43004 5.88235
55 2ZJ5 ADP 0.0427 0.4108 5.88235
56 2RIO ADP 0.02469 0.40341 5.88235
57 2QV7 ADP 0.01003 0.42239 6.30252
58 2OFE NAG 0.03757 0.41077 6.33803
59 4UCC ZKW 0.01258 0.43486 6.43777
60 1T9D P22 0.01316 0.43663 6.72269
61 1J78 OLA 0.02798 0.41125 6.72269
62 5E5U MLI 0.004842 0.47382 7.14286
63 3Q3H UDP 0.04877 0.40547 7.14286
64 1D8C GLV 0.0215 0.42316 7.56302
65 5TME UDP 0.003498 0.45761 7.98319
66 1TV5 N8E 0.04494 0.41579 7.98319
67 1VBO MAN MAN MAN 0.04084 0.40826 8.05369
68 2OBM ADP 0.01084 0.4481 8.40336
69 3LRE ADP 0.04419 0.40683 8.82353
70 1ZJ6 G3D 0.03107 0.40499 8.82353
71 1FWV SGA MAG FUC 0.0282 0.42003 9.70149
72 3PNA CMP 0.02477 0.41751 10.3896
73 3KDM TES 0.04428 0.40461 11.1111
74 4BGB ADP 0.04194 0.40169 14.7059
75 2W58 ADP 0.04269 0.41452 14.8515
76 1WZ1 DNS 0.03135 0.41773 15.0442
77 5A07 GDP 0.02583 0.4127 15.126
78 3KO0 TFP 0.03221 0.42249 17.8218
79 5FJJ MAN 0.01968 0.40954 18.0672
80 5DXV NAP 0.00000000003823 0.57716 31.4103
81 3NRR NAP 0.000000000000002554 0.75212 42.437
82 3NRR D16 0.000000000000003553 0.7099 42.437
83 4EIL NDP 0.00000000000006428 0.84085 44.5378
84 4EIL FOL 0.00000003662 0.69344 44.5378
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