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Receptor
PDB id Resolution Class Description Source Keywords
3EWC 2.11 Å EC: 3.5.4.4 CRYSTAL STRUCTURE OF ADENOSINE DEAMINASE FROM PLASMODIAL VIVAX IN COMPLEX WITH MT-COFORMYCIN PLASMODIUM VIVAX ADENOSINE DEAMINASE MT-COFORMYCIN METHYLTHIO-COFORMYCIN HYDROLASE
Ref.: STRUCTURAL AND METABOLIC SPECIFICITY OF METHYLTHIOCOFORMYCIN FOR MALARIAL ADENOSINE DEAMINASES. BIOCHEMISTRY V. 48 9618 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MCF A:373;
Valid;
none;
Ki = 20 nM
314.361 C12 H18 N4 O4 S CSC[C...
ZN A:372;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3EWC 2.11 Å EC: 3.5.4.4 CRYSTAL STRUCTURE OF ADENOSINE DEAMINASE FROM PLASMODIAL VIVAX IN COMPLEX WITH MT-COFORMYCIN PLASMODIUM VIVAX ADENOSINE DEAMINASE MT-COFORMYCIN METHYLTHIO-COFORMYCIN HYDROLASE
Ref.: STRUCTURAL AND METABOLIC SPECIFICITY OF METHYLTHIOCOFORMYCIN FOR MALARIAL ADENOSINE DEAMINASES. BIOCHEMISTRY V. 48 9618 2009
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2QVN - GMP C10 H13 N5 O5 c1nc2c(n1[....
2 2PGF - ADN C10 H13 N5 O4 c1nc(c2c(n....
3 3EWD Ki = 4100 nM MCF C12 H18 N4 O4 S CSC[C@@H]1....
4 3EWC Ki = 20 nM MCF C12 H18 N4 O4 S CSC[C@@H]1....
5 2PGR - DCF C11 H16 N4 O4 c1nc2c(n1[....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2QVN - GMP C10 H13 N5 O5 c1nc2c(n1[....
2 2PGF - ADN C10 H13 N5 O4 c1nc(c2c(n....
3 3EWD Ki = 4100 nM MCF C12 H18 N4 O4 S CSC[C@@H]1....
4 3EWC Ki = 20 nM MCF C12 H18 N4 O4 S CSC[C@@H]1....
5 2PGR - DCF C11 H16 N4 O4 c1nc2c(n1[....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2QVN - GMP C10 H13 N5 O5 c1nc2c(n1[....
2 2PGF - ADN C10 H13 N5 O4 c1nc(c2c(n....
3 3EWD Ki = 4100 nM MCF C12 H18 N4 O4 S CSC[C@@H]1....
4 3EWC Ki = 20 nM MCF C12 H18 N4 O4 S CSC[C@@H]1....
5 2PGR - DCF C11 H16 N4 O4 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MCF; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 MCF 1 1
2 CFE 0.8 0.897059
3 DCF 0.512821 0.859155
4 MTA 0.432099 0.842857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3EWC; Ligand: MCF; Similar sites found with APoc: 190
This union binding pocket(no: 1) in the query (biounit: 3ewc.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 1ZEI CRS None
3 6AYI C3G None
4 1UO4 PIH None
5 4F4S EFO None
6 4WG0 CHD None
7 3W54 RNB 1.21581
8 5EO8 TFU 1.28617
9 2G50 PYR 1.34771
10 5CXI 5TW 1.47783
11 6MVU K4V 1.61725
12 3BJC WAN 1.61725
13 4F06 PHB 1.61725
14 2CIX CEJ 1.67224
15 6CB2 OLC 1.70648
16 1Q8A HCS 1.88679
17 2Q8M AMP 2.10843
18 2A9G ARG 2.15633
19 6F7X MFU 2.22222
20 4BG4 ADP 2.24719
21 4BQS K2Q 2.27273
22 2EV9 SKM 2.28137
23 4RW3 TDA 2.31788
24 5VE5 GSH 2.42588
25 5JIL 6KL 2.42588
26 4D4U FUC NDG GAL FUC 2.53968
27 4D52 GXL 2.53968
28 4D4U FUC GAL NAG 2.53968
29 1OFZ FUL 2.5641
30 4QBK 3NZ 2.57732
31 3QM1 ZYC 2.64151
32 5HCN DAO 2.68199
33 2I56 RNS 2.69542
34 1ECM TSA 2.75229
35 4J26 EST 2.91667
36 4J24 EST 2.91667
37 3ZQE DXC 2.95082
38 3UNG ADP 2.96496
39 5BX3 NOJ 2.96496
40 2YKX AKG 2.96496
41 2Q4X HMH 3.16742
42 4G86 BNT 3.16901
43 2VZ6 FEF 3.19489
44 1LQY BB2 3.26087
45 3MN5 LAB 3.34262
46 1O9W NAG 3.38983
47 4CQB MLI 3.50404
48 3O7U O7U 3.50404
49 5KD8 TNR 3.50404
50 4ZWP M44 3.50404
51 4R38 RBF 3.57143
52 6EV2 BGC 3.6036
53 3EXS 5RP 3.61991
54 4K79 GAL A2G 3.63636
55 5O6Y 5YA 3.73832
56 3VV1 GAL FUC 3.75
57 1KUJ MMA 3.7594
58 1JOT GAL A2G 3.7594
59 1JAC AMG 3.7594
60 4AKB GAL 3.7594
61 1M26 GAL A2G 3.7594
62 4RZB NFQ 3.77358
63 5WS9 OXL 3.77358
64 3GXO MQA 3.79404
65 4UYG 73B 3.82166
66 5EW0 3C7 3.84615
67 2GBB CIT 3.84615
68 2BP1 FLC 3.88889
69 2C49 ADN 3.97351
70 3URB DPF 3.97554
71 2ZUX RAM 4.04313
72 5LTJ BEF 4.04313
73 3HQP OXL 4.04313
74 4KCT PYR 4.04313
75 4CSD MFU 4.04412
76 5C1M 4VO 4.05405
77 1RTW MP5 4.09091
78 5WGQ EST 4.21456
79 5DXG EST 4.21456
80 5DXE EST 4.21456
81 5DX3 EST 4.21456
82 5WGD EST 4.21456
83 3B6R ADP 4.31267
84 2HU5 GLY PHE 4.31267
85 4LCQ URQ 4.31267
86 4MG9 27K 4.31373
87 2XZ9 PYR 4.32099
88 3UUD EST 4.38247
89 2D6M LBT 4.40252
90 4RZ3 ADP 4.40678
91 6FMC DUE 4.43038
92 4AQ4 G3P 4.58221
93 1IUP ALQ 4.60993
94 1F1V DHY 4.64396
95 1VKF CIT 4.78723
96 3V1S 0LH 4.96894
97 4HE2 AMP 5.02959
98 5FQ0 FLC 5.26316
99 1LOX RS7 5.39084
100 4KRI 1SH 5.39084
101 3FIU POP 5.62249
102 5LX9 OLB 5.6338
103 5M60 BGC 5.66038
104 4LAY I63 5.71429
105 5MTE BB2 5.83942
106 3WUR O4B 5.84795
107 1RV1 IMZ 5.88235
108 4OB0 PBC 6.00858
109 1KI6 AHU 6.0423
110 5LXB 7A9 6.19835
111 5ZYN SIN 6.19946
112 2VPY PCI 6.19946
113 5X80 SAL 6.25
114 5YSQ INS 6.29371
115 1UI0 URA 6.34146
116 2D5X L35 6.38298
117 4DE2 DN3 6.46388
118 4XCP PLM 6.47059
119 1JA9 PYQ 6.56934
120 5KAU RHQ 6.66667
121 3KC1 2T6 6.82493
122 5AIP 4HP 6.84932
123 5MDH MAK 6.90691
124 4GBD MCF 7.00809
125 2Q09 DI6 7.00809
126 4WOE ADP 7.27763
127 4WOE 3S5 7.27763
128 4DR9 BB2 7.29167
129 1Q1Y BB2 7.32984
130 1VBO MAN 7.38255
131 2EAE LBT 7.54717
132 5ETJ IM5 7.54717
133 3PQC GDP 7.69231
134 2F7A BEZ 7.75862
135 3T50 FMN 7.8125
136 4REI 3MV 7.94702
137 1JGS SAL 7.97101
138 3ZKN WZV 8.1448
139 4AQL TXC 8.35579
140 3AXM 6PG 8.52713
141 2HZQ STR 8.62069
142 4IP7 FLC 8.62534
143 3K8D CTP 9.09091
144 5Y02 HBX 9.34579
145 5Y02 MXN 9.34579
146 5FPN KYD 9.43396
147 5FPE 3TR 9.43396
148 2R0H CTO 9.7561
149 1UGY GLA GLC 9.77444
150 1UGW GAL 9.77444
151 1WS4 GYP 9.77444
152 1WS5 MMA 9.77444
153 1YRO UDP 9.79021
154 3M3E GAL A2G NPO 9.93789
155 2YLD CMO 10.2362
156 1I7Q BEZ 10.3627
157 1T0S BML 10.4651
158 4O8A 2OP 10.5121
159 3RET PYR 10.8911
160 3RET SAL 10.8911
161 5VKI THR NGA GAL NAG 11.25
162 3NJQ NJQ 11.399
163 1TV5 A26 11.5903
164 2ZZV LAC 11.9114
165 1MID LAP 12.0879
166 3OGV PTQ 12.3989
167 5Z84 CHD 13.0435
168 5ZCO CHD 13.0435
169 3P7N FMN 13.1783
170 1N13 AG2 13.2743
171 2GTF P1R 13.3333
172 2QQC AG2 13.3929
173 3L8H FX1 13.4078
174 4OGQ 7PH 13.5135
175 4OGQ 1O2 13.5135
176 3KYQ DPV 13.5678
177 2G3F IZC 14.0162
178 5UC9 MYR 14.1593
179 5YSZ CBI 15.8333
180 5C9J DAO 16.1616
181 3ITA AIC 16.1932
182 1P1M MET 17.5202
183 2HPL ASP ASP LEU TYR GLY 18
184 2BMB PMM 18.5984
185 1MT1 AG2 20.354
186 4OIT MAN 20.354
187 2W5P CL8 24.8322
188 4B1V LAB 25
189 1Q6I FK5 26.3393
190 5JWM 6ON 33.0769
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