Receptor
PDB id Resolution Class Description Source Keywords
4GBD 1.98 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ADENOSINE DEAMINASE FROM PSEUDOMONAS AE PAO1 WITH BOUND ZN AND METHYLTHIO-COFORMYCIN PSEUDOMONAS AERUGINOSA DEAMINASE METHYLTIHOADENOSINE LYASE
Ref.: METHYLTHIOADENOSINE DEAMINASE IN AN ALTERNATIVE QUO SENSING PATHWAY IN PSEUDOMONAS AERUGINOSA. BIOCHEMISTRY V. 51 9094 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 B:504;
A:504;
 Invalid;
Invalid;
 none;
none;
 submit data
94.971 O4 P [O-]P...
ZN A:503;
B:502;
B:503;
A:502;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
MCF B:501;
A:501;
 Valid;
Valid;
 none;
none;
 Ki = 0.0048 nM
314.361 C12 H18 N4 O4 S CSC[C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4GBD 1.98 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ADENOSINE DEAMINASE FROM PSEUDOMONAS AE PAO1 WITH BOUND ZN AND METHYLTHIO-COFORMYCIN PSEUDOMONAS AERUGINOSA DEAMINASE METHYLTIHOADENOSINE LYASE
Ref.: METHYLTHIOADENOSINE DEAMINASE IN AN ALTERNATIVE QUO SENSING PATHWAY IN PSEUDOMONAS AERUGINOSA. BIOCHEMISTRY V. 51 9094 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4GBD Ki = 0.0048 nM MCF C12 H18 N4 O4 S CSC[C@@H]1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4GBD Ki = 0.0048 nM MCF C12 H18 N4 O4 S CSC[C@@H]1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4GBD Ki = 0.0048 nM MCF C12 H18 N4 O4 S CSC[C@@H]1....
Polypharmacology
Similar Ligands (2D)
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 Ligands (3D)
Ligand no: 1; Ligand: MCF; Similar ligands found: 140
No: Ligand Similarity coefficient
1 ADN 0.9607
2 MTI 0.9449
3 5CD 0.9404
4 A4D 0.9362
5 MTH 0.9352
6 GMP 0.9351
7 NOS 0.9346
8 PRH 0.9340
9 FMC 0.9329
10 5NB 0.9313
11 HPR 0.9286
12 5AD 0.9282
13 Z8B 0.9278
14 13A 0.9254
15 TBN 0.9247
16 IMH 0.9241
17 UA2 0.9234
18 5FD 0.9228
19 A 0.9227
20 FMB 0.9226
21 AD3 0.9225
22 1DA 0.9225
23 ZAS 0.9224
24 5N5 0.9215
25 3BH 0.9215
26 A3N 0.9211
27 AOC 0.9205
28 AMP 0.9205
29 EP4 0.9204
30 CL9 0.9197
31 Y3J 0.9178
32 TAL 0.9171
33 2FA 0.9161
34 3D1 0.9158
35 NWW 0.9144
36 NEC 0.9141
37 3DH 0.9138
38 NWQ 0.9134
39 RFZ 0.9130
40 DBM 0.9129
41 GNG 0.9124
42 3AD 0.9119
43 4UO 0.9117
44 6MD 0.9115
45 5GP 0.9100
46 PUR 0.9099
47 FTU 0.9099
48 EKH 0.9091
49 5F1 0.9091
50 MTP 0.9089
51 IMP 0.9078
52 5ID 0.9076
53 MG7 0.9068
54 RPP 0.9067
55 8OX 0.9061
56 6MA 0.9055
57 G 0.9029
58 THM 0.9029
59 ARJ 0.9027
60 5I5 0.9001
61 XYA 0.8999
62 26A 0.8996
63 FMP 0.8993
64 F01 0.8985
65 MZR 0.8980
66 XMP 0.8965
67 XTS 0.8962
68 6RE 0.8955
69 DG 0.8947
70 5UD 0.8942
71 7D7 0.8941
72 8HG 0.8920
73 IRP 0.8916
74 DGP 0.8907
75 NOC 0.8898
76 N5O 0.8889
77 71V 0.8884
78 IMU 0.8856
79 6CG 0.8855
80 5BX 0.8850
81 AFX 0.8846
82 CDY 0.8839
83 ABM 0.8838
84 TMP 0.8838
85 3L1 0.8836
86 URI 0.8830
87 6OG 0.8829
88 45A 0.8824
89 D5M 0.8819
90 93A 0.8813
91 H7S 0.8805
92 8GM 0.8804
93 0DN 0.8804
94 JLN 0.8795
95 5MD 0.8791
96 VCE 0.8779
97 J7C 0.8773
98 ZJB 0.8767
99 NNR 0.8767
100 8OP 0.8764
101 CC5 0.8758
102 HO4 0.8755
103 DA 0.8753
104 TO1 0.8750
105 ZYV 0.8743
106 MCY 0.8734
107 AHU 0.8724
108 SRA 0.8720
109 ACK 0.8714
110 RVC 0.8714
111 7CI 0.8709
112 LMS 0.8695
113 B86 0.8694
114 HDU 0.8692
115 6MZ 0.8685
116 581 0.8681
117 SCT 0.8672
118 AS 0.8671
119 CMP 0.8670
120 ACE TRP 0.8668
121 RBV 0.8662
122 MZP 0.8661
123 TMC 0.8644
124 3DT 0.8642
125 EXX 0.8640
126 NQ7 0.8639
127 A4G 0.8638
128 ID2 0.8634
129 X29 0.8633
130 TIA 0.8619
131 5P7 0.8614
132 EO7 0.8603
133 SGV 0.8579
134 3F5 0.8571
135 QQY 0.8566
136 NMN 0.8552
137 1FL 0.8542
138 1TD 0.8537
139 UP6 0.8525
140 KF5 0.8524
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4GBD; 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: 4gbd.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4GBD; 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: 2) in the query (biounit: 4gbd.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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