Receptor
PDB id Resolution Class Description Source Keywords
5IM3 2.3 Å EC: 1.17.4.1 CRYSTAL STRUCTURE OF THE CLASS I RIBONUCLEOTIDE REDUCTASE FR PSEUDOMONAS AERUGINOSA IN COMPLEX WITH DATP PSEUDOMONAS AERUGINOSA (STRAIN ATCC 15PAO1 / 1C / PRS 101 / LMG 12228) OXIDOREDUCTASE ALLOSTERIC REGULATION TEN-STRANDED ALPHA-BEBARREL ATP CONE
Ref.: STRUCTURAL MECHANISM OF ALLOSTERIC ACTIVITY REGULAT RIBONUCLEOTIDE REDUCTASE WITH DOUBLE ATP CONES. STRUCTURE V. 24 906 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG B:1003;
A:1003;
Invalid;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
DTP A:1005;
B:1001;
A:1004;
A:1002;
B:1002;
A:1001;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
Kd ~ 1.5 uM
491.182 C10 H16 N5 O12 P3 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5IM3 2.3 Å EC: 1.17.4.1 CRYSTAL STRUCTURE OF THE CLASS I RIBONUCLEOTIDE REDUCTASE FR PSEUDOMONAS AERUGINOSA IN COMPLEX WITH DATP PSEUDOMONAS AERUGINOSA (STRAIN ATCC 15PAO1 / 1C / PRS 101 / LMG 12228) OXIDOREDUCTASE ALLOSTERIC REGULATION TEN-STRANDED ALPHA-BEBARREL ATP CONE
Ref.: STRUCTURAL MECHANISM OF ALLOSTERIC ACTIVITY REGULAT RIBONUCLEOTIDE REDUCTASE WITH DOUBLE ATP CONES. STRUCTURE V. 24 906 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 5IM3 Kd ~ 1.5 uM DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 5IM3 Kd ~ 1.5 uM DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 5IM3 Kd ~ 1.5 uM DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DTP; Similar ligands found: 167
No: Ligand ECFP6 Tc MDL keys Tc
1 DTP 1 1
2 DAT 0.891892 1
3 D5M 0.773333 0.971831
4 DA 0.773333 0.971831
5 AS 0.696203 0.92
6 DDS 0.694118 0.944444
7 HF7 0.689655 0.986111
8 3AT 0.655172 0.931507
9 7D4 0.635294 0.893333
10 ATP 0.627907 0.905405
11 HEJ 0.627907 0.905405
12 3D1 0.626667 0.835616
13 3L1 0.626667 0.835616
14 5FA 0.62069 0.905405
15 AQP 0.62069 0.905405
16 CPA 0.584906 0.8625
17 ZDA 0.577778 0.853333
18 B4P 0.574713 0.88
19 AP5 0.574713 0.88
20 5F1 0.56962 0.794521
21 BA3 0.563218 0.88
22 DGT 0.557895 0.909091
23 ADP 0.556818 0.905405
24 101 0.552941 0.917808
25 7D3 0.551724 0.893333
26 A2D 0.54023 0.88
27 DOI 0.539326 0.917808
28 2A5 0.532609 0.932432
29 6YZ 0.53125 0.906667
30 25L 0.529412 0.893333
31 SAP 0.526882 0.858974
32 PAP 0.526882 0.917808
33 AGS 0.526882 0.858974
34 ATR 0.526882 0.930556
35 TAT 0.515789 0.87013
36 T99 0.515789 0.87013
37 103 0.505747 0.826667
38 AN2 0.5 0.893333
39 AR6 0.5 0.88
40 AT4 0.5 0.87013
41 ACQ 0.5 0.906667
42 APR 0.5 0.88
43 A1R 0.49505 0.921053
44 A3R 0.49505 0.921053
45 AD9 0.494737 0.881579
46 M33 0.494624 0.868421
47 AV2 0.489796 0.88
48 ACP 0.489362 0.906667
49 A 0.488636 0.878378
50 AMP 0.488636 0.878378
51 7D5 0.488372 0.866667
52 T5A 0.486957 0.853659
53 NA7 0.485437 0.945946
54 DGI 0.484536 0.909091
55 ANP 0.484536 0.881579
56 128 0.482143 0.747126
57 A2R 0.48 0.893333
58 ADX 0.478723 0.795181
59 CA0 0.478723 0.857143
60 A22 0.475248 0.893333
61 HDV 0.474747 0.881579
62 HFD 0.474227 0.858974
63 ABM 0.472527 0.831169
64 APC 0.46875 0.92
65 PRX 0.46875 0.833333
66 ADQ 0.466019 0.857143
67 PPS 0.464646 0.817073
68 ITT 0.463158 0.853333
69 6OG 0.463158 0.907895
70 A2P 0.462366 0.916667
71 A3P 0.462366 0.90411
72 DA DT DA DA 0.460317 0.829268
73 ATF 0.46 0.87013
74 50T 0.458333 0.868421
75 N5P 0.456311 0.797468
76 4AD 0.451923 0.883117
77 5AL 0.45 0.844156
78 3OD 0.448598 0.857143
79 A12 0.446809 0.92
80 AP2 0.446809 0.92
81 G5P 0.446429 0.8375
82 A4P 0.444444 0.790698
83 UP5 0.443478 0.835443
84 9X8 0.443396 0.835443
85 OAD 0.443396 0.857143
86 MDR 0.44186 0.783784
87 SRP 0.441176 0.87013
88 7DT 0.438776 0.891892
89 G3A 0.4375 0.8375
90 AP0 0.435897 0.814815
91 NB8 0.435185 0.860759
92 SRA 0.434783 0.833333
93 00A 0.433962 0.802469
94 DLL 0.433962 0.844156
95 2AM 0.433333 0.90411
96 AU1 0.43299 0.881579
97 DCP 0.43299 0.831169
98 6V0 0.431034 0.814815
99 NAI 0.431034 0.825
100 GTA 0.429825 0.807229
101 8QN 0.428571 0.844156
102 25A 0.428571 0.88
103 3AM 0.428571 0.864865
104 5SV 0.428571 0.814815
105 OOB 0.428571 0.844156
106 9SN 0.427273 0.792683
107 PR8 0.425926 0.8625
108 WAQ 0.425926 0.871795
109 V3L 0.425743 0.88
110 NDP 0.425 0.8375
111 139 0.425 0.8625
112 AMO 0.424528 0.894737
113 PAJ 0.424528 0.804878
114 FYA 0.422018 0.893333
115 PTJ 0.422018 0.814815
116 1ZZ 0.422018 0.807229
117 BIS 0.422018 0.848101
118 NZQ 0.421488 0.85
119 ADV 0.42 0.894737
120 ADP PO3 0.42 0.853333
121 RBY 0.42 0.894737
122 OVE 0.419355 0.868421
123 MAP 0.419048 0.858974
124 GGZ 0.419048 0.792683
125 TXD 0.418803 0.848101
126 3AD 0.418605 0.77027
127 ALF ADP 0.417476 0.790123
128 ADP ALF 0.417476 0.790123
129 3UK 0.416667 0.833333
130 TXE 0.415254 0.848101
131 0WD 0.414634 0.8375
132 12D 0.413793 0.755814
133 LAD 0.412844 0.85
134 B5V 0.412844 0.822785
135 GAP 0.411765 0.810127
136 2FD 0.411111 0.805195
137 FA5 0.410714 0.87013
138 YAP 0.410714 0.858974
139 48N 0.410256 0.8375
140 CNA 0.409836 0.87013
141 TXP 0.409836 0.860759
142 PUA 0.409449 0.897436
143 ME8 0.409091 0.807229
144 TXA 0.409091 0.846154
145 AFH 0.408696 0.82716
146 SON 0.408163 0.894737
147 DGP 0.408163 0.896104
148 DG 0.408163 0.896104
149 AHX 0.407407 0.860759
150 DND 0.40678 0.846154
151 NXX 0.40678 0.846154
152 NAX 0.40678 0.839506
153 NJP 0.406504 0.858974
154 DAL AMP 0.40566 0.820513
155 DQV 0.405172 0.868421
156 7D7 0.404762 0.733333
157 OMR 0.403361 0.819277
158 GH3 0.401869 0.858974
159 LAQ 0.401709 0.807229
160 NPW 0.401639 0.851852
161 ADS THS THS THS 0.401575 0.770115
162 XYA 0.4 0.76
163 ADP VO4 0.4 0.844156
164 VO4 ADP 0.4 0.844156
165 CL9 0.4 0.805195
166 RAB 0.4 0.76
167 ADN 0.4 0.76
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5IM3; Ligand: DTP; 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: 5im3.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5IM3; Ligand: DTP; 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: 5im3.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5IM3; Ligand: DTP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5im3.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5IM3; Ligand: DTP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5im3.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5IM3; Ligand: DTP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5im3.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5IM3; Ligand: DTP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5im3.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 5IM3; Ligand: DTP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 5im3.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 5IM3; Ligand: DTP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 5im3.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 5IM3; Ligand: DTP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 5im3.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 5IM3; Ligand: DTP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 5im3.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 5IM3; Ligand: DTP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 5im3.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 5IM3; Ligand: DTP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 5im3.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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