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: 86
This union binding pocket(no: 1) in the query (biounit: 3ewc.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.01436 0.42644 None
2 1UO4 PIH 0.04211 0.41033 None
3 3W54 RNB 0.008117 0.41656 1.21581
4 2G50 PYR 0.0143 0.40542 1.34771
5 1Q8A HCS 0.02147 0.4134 1.88679
6 4S00 AKR 0.03297 0.40015 1.88679
7 1F8I SIN 0.02142 0.41194 2.15633
8 2A9G ARG 0.025 0.40428 2.15633
9 4BG4 ADP 0.006497 0.41363 2.24719
10 2Q8C AKG 0.02562 0.40238 2.27273
11 4BQS K2Q 0.02747 0.40218 2.27273
12 4RW3 TDA 0.02731 0.40673 2.31788
13 5VE5 GSH 0.03048 0.40537 2.42588
14 4D4U FUC NDG GAL FUC 0.01104 0.42269 2.53968
15 4D4U FUC GAL NAG 0.03335 0.40156 2.53968
16 3QM1 ZYC 0.01242 0.41158 2.64151
17 5HCN DAO 0.0179 0.41604 2.68199
18 1ECM TSA 0.00514 0.4393 2.75229
19 4J26 EST 0.01891 0.4027 2.91667
20 4J24 EST 0.02136 0.40012 2.91667
21 3UNG ADP 0.01471 0.42193 2.96496
22 2YKX AKG 0.02953 0.40011 2.96496
23 2Q4X HMH 0.006976 0.43676 3.16742
24 2VZ6 FEF 0.01981 0.40546 3.19489
25 1LQY BB2 0.007893 0.4098 3.26087
26 4R38 RBF 0.008073 0.40274 3.57143
27 3EXS 5RP 0.01457 0.40821 3.61991
28 4K79 GAL A2G 0.0215 0.40764 3.63636
29 1JOT GAL A2G 0.02433 0.41371 3.7594
30 1JAC AMG 0.03006 0.40409 3.7594
31 4AKB GAL 0.04208 0.40344 3.7594
32 1M26 GAL A2G 0.04337 0.40265 3.7594
33 4RZB NFQ 0.0000173 0.43569 3.77358
34 3GXO MQA 0.02326 0.40589 3.79404
35 4UYG 73B 0.02703 0.40663 3.82166
36 5EW0 3C7 0.006805 0.438 3.84615
37 2BP1 FLC 0.01348 0.42358 3.88889
38 3URB DPF 0.02109 0.41171 3.97554
39 1RTW MP5 0.02934 0.40475 4.09091
40 3B6R ADP 0.004116 0.42644 4.31267
41 4AQ4 G3P 0.03537 0.40046 4.58221
42 1F1V DHY 0.03015 0.4001 4.64396
43 3V1S 0LH 0.01725 0.41837 4.96894
44 5FQ0 FLC 0.02167 0.40587 5.26316
45 1LOX RS7 0.007982 0.41315 5.39084
46 4KRI 1SH 0.02603 0.40941 5.39084
47 4LAY I63 0.02921 0.40485 5.71429
48 1VPD TLA 0.01137 0.43318 6.02007
49 2VPY PCI 0.03253 0.40238 6.19946
50 4XCP PLM 0.00119 0.48047 6.47059
51 4GBD MCF 0.000000202 0.59477 7.00809
52 2Q09 DI6 0.01641 0.41364 7.00809
53 4DR9 BB2 0.01599 0.4026 7.29167
54 1Q1Y BB2 0.01788 0.4003 7.32984
55 1VBO MAN 0.006014 0.42131 7.38255
56 3PQC GDP 0.03601 0.40005 7.69231
57 3T50 FMN 0.008281 0.40548 7.8125
58 1JGS SAL 0.01048 0.41093 7.97101
59 3ZKN WZV 0.0354 0.40044 8.1448
60 4AQL TXC 0.00002728 0.52085 8.35579
61 2HZQ STR 0.01807 0.41537 8.62069
62 4IP7 FLC 0.03408 0.40131 8.62534
63 2R0H CTO 0.003885 0.45265 9.7561
64 1UGY GLA GLC 0.01897 0.42501 9.77444
65 1UGW GAL 0.02483 0.41178 9.77444
66 1WS4 GYP 0.02763 0.40983 9.77444
67 1YRO UDP 0.01189 0.42463 9.79021
68 2YLD CMO 0.02863 0.40792 10.2362
69 1I7Q BEZ 0.01728 0.41249 10.3627
70 3RET PYR 0.005246 0.42553 10.8911
71 3RET SAL 0.005246 0.42553 10.8911
72 1TV5 A26 0.01859 0.40684 11.5903
73 2ZZV LAC 0.0238 0.40324 11.9114
74 1MID LAP 0.02322 0.40202 12.0879
75 3OGV PTQ 0.004555 0.42441 12.3989
76 3P7N FMN 0.01071 0.40053 13.1783
77 1N13 AG2 0.02668 0.40985 13.2743
78 3L8H FX1 0.006742 0.43262 13.4078
79 3KYQ DPV 0.02563 0.40785 13.5678
80 2G3F IZC 0.008295 0.43351 14.0162
81 5UC9 MYR 0.02774 0.40196 14.1593
82 3ITA AIC 0.03587 0.40453 16.1932
83 1P1M MET 0.000005117 0.52968 17.5202
84 1MT1 AG2 0.01252 0.42865 20.354
85 4B1V LAB 0.0189 0.40648 25
86 1Q6I FK5 0.00834 0.42862 26.3393
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