Receptor
PDB id Resolution Class Description Source Keywords
2PGR 2.3 Å EC: 3.5.4.4 CRYSTAL STRUCTURE OF ADENOSINE DEAMINASE FROM PLASMODIUM VIV COMPLEX WITH PENTOSTATIN PLASMODIUM VIVAX METALLO-DEPENDENT HYDROLASE STRUCTURAL GENOMICS MEDICAL STGENOMICS OF PATHOGENIC PROTOZOA CONSORTIUM MSGPP STRUCTURGENOMICS OF PATHOGENIC PROTOZOA CONSORTIUM SGPP PSI PROTSTRUCTURE INITIATIVE HYDROLASE
Ref.: STRUCTURES OF SUBSTRATE- AND INHIBITOR-BOUND ADENOS DEAMINASE FROM A HUMAN MALARIA PARASITE SHOW A DRAM CONFORMATIONAL CHANGE AND SHED LIGHT ON DRUG SELECT J.MOL.BIOL. V. 381 975 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CCN A:601;
A:602;
Invalid;
Invalid;
none;
none;
submit data
41.052 C2 H3 N CC#N
DCF A:501;
Valid;
none;
submit data
268.269 C11 H16 N4 O4 c1nc2...
ZN A:401;
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 5 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 (6)
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[....
6 6II7 - HPA C5 H4 N4 O c1[nH]c2c(....
50% Homology Family (6)
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[....
6 6II7 - HPA C5 H4 N4 O c1[nH]c2c(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DCF; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 DCF 1 1
2 CFE 0.591549 0.954545
3 MCF 0.512821 0.859155
4 EXX 0.413333 0.763889
5 3D1 0.407895 0.842857
6 3L1 0.407895 0.842857
7 CL9 0.405063 0.786667
Similar Ligands (3D)
Ligand no: 1; Ligand: DCF; Similar ligands found: 192
No: Ligand Similarity coefficient
1 GNG 0.9662
2 PRH 0.9525
3 ADN 0.9519
4 HPR 0.9497
5 GMP 0.9463
6 NOS 0.9441
7 5AD 0.9399
8 A 0.9397
9 IMH 0.9396
10 MDR 0.9389
11 1DA 0.9366
12 FMB 0.9346
13 CTE 0.9344
14 FMC 0.9327
15 UA2 0.9323
16 7D7 0.9321
17 5F1 0.9310
18 TBN 0.9308
19 2FD 0.9306
20 5FD 0.9304
21 MTP 0.9300
22 THM 0.9300
23 2FA 0.9292
24 9DI 0.9289
25 3BH 0.9280
26 RAB 0.9280
27 PUR 0.9269
28 5ID 0.9267
29 Y3J 0.9254
30 AD3 0.9251
31 IMG 0.9251
32 MTA 0.9247
33 CDY 0.9233
34 NWW 0.9227
35 DBM 0.9227
36 8OX 0.9213
37 8HG 0.9212
38 5UD 0.9205
39 5MD 0.9205
40 6CR 0.9203
41 TAL 0.9201
42 5NB 0.9199
43 XYA 0.9186
44 6MD 0.9184
45 5N5 0.9180
46 H7S 0.9166
47 EKH 0.9165
48 5BT 0.9157
49 0DN 0.9155
50 GA2 0.9150
51 FM2 0.9142
52 13A 0.9137
53 MTI 0.9133
54 5CD 0.9126
55 A4D 0.9125
56 MCY 0.9124
57 4UO 0.9124
58 MTM 0.9121
59 SCT 0.9118
60 B86 0.9114
61 FTU 0.9111
62 RPP 0.9110
63 ZYV 0.9106
64 MG7 0.9105
65 RFZ 0.9094
66 F01 0.9080
67 26A 0.9080
68 3AD 0.9079
69 3DT 0.9074
70 ID2 0.9062
71 TRP 0.9059
72 FM1 0.9057
73 HBI 0.9056
74 DTE 0.9052
75 PE2 0.9052
76 AHU 0.9028
77 MTH 0.9021
78 6ZW 0.9000
79 TMC 0.8997
80 DBS 0.8996
81 DTR 0.8984
82 XTS 0.8968
83 ARJ 0.8947
84 9UL 0.8943
85 5I5 0.8933
86 CC5 0.8929
87 2QV 0.8924
88 URI 0.8924
89 DUR 0.8914
90 DCZ 0.8910
91 092 0.8905
92 4GU 0.8896
93 8DA 0.8887
94 7CI 0.8873
95 NNR 0.8859
96 XYP AHR 0.8855
97 2QU 0.8846
98 H4B 0.8840
99 BVD 0.8838
100 THU 0.8837
101 B5A 0.8835
102 ZAS 0.8829
103 MR6 0.8828
104 HO4 0.8828
105 NEC 0.8820
106 0SY 0.8819
107 NOC 0.8817
108 5BX 0.8809
109 96Z 0.8805
110 NEO 0.8804
111 ACE TRP 0.8795
112 4OG 0.8794
113 C4E 0.8793
114 EXL 0.8792
115 3IL 0.8781
116 NQ7 0.8778
117 7L4 0.8774
118 5E5 0.8769
119 GL6 0.8769
120 92O 0.8761
121 0OK 0.8759
122 SGP 0.8757
123 TO1 0.8754
124 2P3 0.8753
125 MZR 0.8751
126 0DF 0.8749
127 BIO 0.8744
128 5JT 0.8743
129 W29 0.8739
130 ZYW 0.8737
131 7AP 0.8737
132 MPU 0.8735
133 AFX 0.8730
134 QQX 0.8727
135 5NN 0.8726
136 833 0.8725
137 TR7 0.8722
138 AOJ 0.8722
139 BBY 0.8719
140 P4L 0.8719
141 3WN 0.8715
142 3WO 0.8715
143 QQY 0.8713
144 ITW 0.8711
145 AVX 0.8707
146 ZIQ 0.8704
147 ZRK 0.8701
148 3RP 0.8699
149 IOS 0.8696
150 LL1 0.8694
151 NIY 0.8692
152 WCU 0.8692
153 KP2 0.8686
154 5B2 0.8682
155 0FR 0.8682
156 II4 0.8679
157 F40 0.8671
158 DXK 0.8669
159 ACK 0.8665
160 GZV 0.8654
161 EAT 0.8652
162 XIF XYP 0.8650
163 9CE 0.8643
164 M5H 0.8640
165 SGV 0.8637
166 XYP XIF 0.8634
167 H2B 0.8633
168 JMQ 0.8633
169 5WK 0.8633
170 PCQ 0.8623
171 NEU 0.8621
172 PIQ 0.8616
173 NAL 0.8608
174 28B 0.8608
175 RSV 0.8605
176 1Q4 0.8598
177 78U 0.8597
178 DNB 0.8594
179 2JX 0.8587
180 KWB 0.8580
181 AR3 0.8580
182 4G2 0.8579
183 Z8B 0.8575
184 Q9T 0.8564
185 4AB 0.8562
186 TIA 0.8558
187 7EH 0.8557
188 EAJ 0.8552
189 1SF 0.8547
190 MBY 0.8546
191 XYS XYP 0.8534
192 42R 0.8516
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3ewc.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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