Receptor
PDB id Resolution Class Description Source Keywords
4COL 1.96 Å EC: 1.17.4.2 CRYSTAL STRUCTURE OF THE ANAEROBIC RIBONUCLEOTIDE REDUCTASE FROM THERMOTOGA MARITIMA WITH DATP BOUND IN THE S PECIFICITY SITE THERMOTOGA MARITIMA OXIDOREDUCTASE RADICAL CHEMISTRY ALLOSTERIC REGULATION ANENZYME
Ref.: THE CRYSTAL STRUCTURE OF THERMOTOGA MARITIMA CLASS RIBONUCLEOTIDE REDUCTASE LACKS A RADICAL CYSTEINE P POSITIONED IN THE ACTIVE SITE. PLOS ONE V. 10 01289 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DTP B:702;
A:702;
Valid;
Valid;
none;
none;
submit data
491.182 C10 H16 N5 O12 P3 c1nc(...
SFO B:1633;
A:1631;
Invalid;
Invalid;
none;
none;
submit data
83.087 H3 O3 S O[SH]...
ZN A:700;
B:700;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
MG A:701;
B:701;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4COL 1.96 Å EC: 1.17.4.2 CRYSTAL STRUCTURE OF THE ANAEROBIC RIBONUCLEOTIDE REDUCTASE FROM THERMOTOGA MARITIMA WITH DATP BOUND IN THE S PECIFICITY SITE THERMOTOGA MARITIMA OXIDOREDUCTASE RADICAL CHEMISTRY ALLOSTERIC REGULATION ANENZYME
Ref.: THE CRYSTAL STRUCTURE OF THERMOTOGA MARITIMA CLASS RIBONUCLEOTIDE REDUCTASE LACKS A RADICAL CYSTEINE P POSITIONED IN THE ACTIVE SITE. PLOS ONE V. 10 01289 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4COL - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
2 4CON - CIT C6 H8 O7 C(C(=O)O)C....
3 4COJ - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4COL - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
2 4CON - CIT C6 H8 O7 C(C(=O)O)C....
3 4COJ - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4COL - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
2 4CON - CIT C6 H8 O7 C(C(=O)O)C....
3 4COJ - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DTP; Similar ligands found: 161
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 3AT 0.655172 0.931507
8 7D4 0.635294 0.893333
9 ATP 0.627907 0.905405
10 3D1 0.626667 0.835616
11 3L1 0.626667 0.835616
12 5FA 0.62069 0.905405
13 AQP 0.62069 0.905405
14 CPA 0.584906 0.8625
15 ZDA 0.577778 0.853333
16 AP5 0.574713 0.88
17 B4P 0.574713 0.88
18 5F1 0.56962 0.794521
19 BA3 0.563218 0.88
20 DGT 0.557895 0.909091
21 ADP 0.556818 0.905405
22 101 0.552941 0.917808
23 7D3 0.551724 0.893333
24 A2D 0.54023 0.88
25 DOI 0.539326 0.917808
26 2A5 0.532609 0.932432
27 25L 0.529412 0.893333
28 AGS 0.526882 0.858974
29 SAP 0.526882 0.858974
30 ATR 0.526882 0.930556
31 PAP 0.526882 0.917808
32 TAT 0.515789 0.87013
33 103 0.505747 0.826667
34 AN2 0.5 0.893333
35 APR 0.5 0.88
36 ACQ 0.5 0.906667
37 AR6 0.5 0.88
38 A1R 0.49505 0.921053
39 AD9 0.494737 0.881579
40 M33 0.494624 0.868421
41 AV2 0.489796 0.88
42 ACP 0.489362 0.906667
43 A 0.488636 0.878378
44 AMP 0.488636 0.878378
45 7D5 0.488372 0.866667
46 T5A 0.486957 0.853659
47 NA7 0.485437 0.945946
48 DGI 0.484536 0.909091
49 ANP 0.484536 0.881579
50 128 0.482143 0.747126
51 A2R 0.48 0.893333
52 CA0 0.478723 0.857143
53 ADX 0.478723 0.795181
54 A22 0.475248 0.893333
55 ABM 0.472527 0.831169
56 PRX 0.46875 0.833333
57 APC 0.46875 0.92
58 ADQ 0.466019 0.857143
59 PPS 0.464646 0.817073
60 ITT 0.463158 0.853333
61 A2P 0.462366 0.916667
62 A3P 0.462366 0.90411
63 DA DT DA DA 0.460317 0.829268
64 ATF 0.46 0.87013
65 50T 0.458333 0.868421
66 N5P 0.456311 0.797468
67 4AD 0.451923 0.883117
68 5AL 0.45 0.844156
69 3OD 0.448598 0.857143
70 A12 0.446809 0.92
71 AP2 0.446809 0.92
72 G5P 0.446429 0.8375
73 AMP MG 0.445652 0.807692
74 A4P 0.444444 0.790698
75 UP5 0.443478 0.835443
76 OAD 0.443396 0.857143
77 MDR 0.44186 0.783784
78 SRP 0.441176 0.87013
79 DU DU DU DU BRU DA DU 0.439394 0.809524
80 7DT 0.438776 0.891892
81 G3A 0.4375 0.8375
82 AP0 0.435897 0.814815
83 NB8 0.435185 0.860759
84 SRA 0.434783 0.833333
85 DLL 0.433962 0.844156
86 00A 0.433962 0.802469
87 2AM 0.433333 0.90411
88 AU1 0.43299 0.881579
89 ADP MG 0.43299 0.820513
90 DCP 0.43299 0.831169
91 NAI 0.431034 0.825
92 6V0 0.431034 0.814815
93 GTA 0.429825 0.807229
94 3AM 0.428571 0.864865
95 25A 0.428571 0.88
96 OOB 0.428571 0.844156
97 BEF ADP 0.428571 0.8
98 8QN 0.428571 0.844156
99 ADP BEF 0.428571 0.8
100 5SV 0.428571 0.814815
101 9SN 0.427273 0.792683
102 PR8 0.425926 0.8625
103 WAQ 0.425926 0.871795
104 V3L 0.425743 0.88
105 139 0.425 0.8625
106 NDP 0.425 0.8375
107 AMO 0.424528 0.894737
108 PAJ 0.424528 0.804878
109 BIS 0.422018 0.848101
110 FYA 0.422018 0.893333
111 1ZZ 0.422018 0.807229
112 PTJ 0.422018 0.814815
113 NZQ 0.421488 0.85
114 ADV 0.42 0.894737
115 RBY 0.42 0.894737
116 ADP PO3 0.42 0.853333
117 OVE 0.419355 0.868421
118 MAP 0.419048 0.858974
119 GGZ 0.419048 0.792683
120 TXD 0.418803 0.848101
121 3AD 0.418605 0.77027
122 ALF ADP 0.417476 0.790123
123 ADP ALF 0.417476 0.790123
124 3UK 0.416667 0.833333
125 ATP MG 0.415842 0.820513
126 TXE 0.415254 0.848101
127 0WD 0.414634 0.8375
128 12D 0.413793 0.755814
129 ANP MG 0.413462 0.8125
130 LAD 0.412844 0.85
131 GAP 0.411765 0.810127
132 2FD 0.411111 0.805195
133 YAP 0.410714 0.858974
134 FA5 0.410714 0.87013
135 48N 0.410256 0.8375
136 CNA 0.409836 0.87013
137 TXP 0.409836 0.860759
138 PUA 0.409449 0.897436
139 TXA 0.409091 0.846154
140 ME8 0.409091 0.807229
141 AFH 0.408696 0.82716
142 DGP 0.408163 0.896104
143 SON 0.408163 0.894737
144 DG 0.408163 0.896104
145 AHX 0.407407 0.860759
146 DND 0.40678 0.846154
147 NXX 0.40678 0.846154
148 NAX 0.40678 0.839506
149 NJP 0.406504 0.858974
150 DA DC DG DA 0.405594 0.821429
151 7D7 0.404762 0.733333
152 OMR 0.403361 0.819277
153 GH3 0.401869 0.858974
154 LAQ 0.401709 0.807229
155 NPW 0.401639 0.851852
156 VO4 ADP 0.4 0.844156
157 RAB 0.4 0.76
158 XYA 0.4 0.76
159 ADP VO4 0.4 0.844156
160 CL9 0.4 0.805195
161 ADN 0.4 0.76
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4COL; Ligand: DTP; Similar sites found: 77
This union binding pocket(no: 1) in the query (biounit: 4col.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5MWE TCE 0.001588 0.45717 None
2 4WG0 CHD 0.006958 0.42413 None
3 2ZWS PLM 0.009343 0.41432 0.928793
4 5CX8 TG6 0.01792 0.40419 1.4553
5 1EU1 GLC 0.004786 0.44639 1.5361
6 1CZA ADP 0.01161 0.41802 1.5361
7 4ZW3 4S9 0.02289 0.40295 2.15054
8 5FPN KYD 0.01302 0.42404 2.1875
9 1VPD TLA 0.01794 0.40805 2.34114
10 3HP9 CF1 0.01008 0.42313 2.48963
11 3E3U NVC 0.006858 0.40744 2.53807
12 3PE2 E1B 0.02029 0.41404 2.67062
13 5CX6 CDP 0.003237 0.44505 2.76498
14 2PX6 DH9 0.003163 0.41852 2.8481
15 3KDU NKS 0.02536 0.40382 2.88809
16 4QEK GLC 0.001345 0.44812 2.91859
17 1M48 FRG 0.009205 0.41879 3.00752
18 4J6O CIT 0.02011 0.40164 3.0303
19 1J78 OLA 0.005273 0.40634 3.05677
20 5JH2 A2P 0.0158 0.40255 3.54839
21 2HHP FLC 0.004444 0.45048 3.58491
22 5KAX RHQ 0.002385 0.4483 3.61446
23 5DCH 1YO 0.005536 0.43269 3.64583
24 3AQT RCO 0.004249 0.43981 3.67347
25 5HCN DAO 0.002396 0.4482 3.83142
26 2GBB CIT 0.01552 0.40292 3.84615
27 4DR9 BB2 0.007301 0.4024 4.16667
28 3TUR DGL 0.01611 0.40877 4.18118
29 3SQP 3J8 0.002514 0.4497 4.60251
30 3G58 988 0.00843 0.41149 4.98688
31 4UBS DIF 0.02001 0.40819 5.08906
32 2AJH MET 0.01461 0.41144 5.10204
33 1XMY ROL 0.007997 0.41708 5.27638
34 3KP6 SAL 0.01046 0.42395 5.29801
35 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.005719 0.42421 5.32787
36 5KAU RHQ 0.008119 0.40432 5.45455
37 4U0S ADP 0.002035 0.4209 5.81395
38 1RL4 BL5 0.01063 0.40404 5.85106
39 4DXG NDG FUC SIA GAL 0.00654 0.43212 5.88235
40 1NP7 FAD 0.01889 0.40118 5.93047
41 5U75 SIA GAL NDG FUC 0.01416 0.40803 5.95238
42 3CHT 4NB 0.01917 0.40405 5.95238
43 5IUC SIA GAL A2G 0.01387 0.40533 6.29921
44 5G3N X28 0.009495 0.40484 6.29921
45 4P8O 883 0.01313 0.4065 6.41711
46 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.01696 0.40104 6.55738
47 5CHR 4NC 0.01383 0.4121 6.56934
48 4KJU 1RH 0.01056 0.42046 6.97674
49 3KYQ DPV 0.002768 0.44505 7.03518
50 5V3Y 5V8 0.00219 0.40729 7.34266
51 3H0A D30 0.004941 0.42581 7.45614
52 5UGW GSH 0.001954 0.42329 8.57143
53 4XIZ LPP 0.0142 0.41069 8.57143
54 5MES 7LT 0.004977 0.41796 8.69565
55 3WUR O4B 0.001673 0.46068 8.77193
56 3N7S 3N7 0.02424 0.40793 9.375
57 5U98 1KX 0.007189 0.44596 9.38628
58 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.01464 0.40002 9.52381
59 4ZGM 32M 0.007116 0.43181 9.67742
60 4UCC ZKW 0.01087 0.41689 9.87124
61 3E8T UQ8 0.0425 0.40464 10
62 3WCA FPS 0.0173 0.40299 10.411
63 5V4R MGT 0.0009585 0.4649 10.4938
64 4D1J DGJ 0.006121 0.43346 11.6667
65 5J6H NCA 0.004003 0.50594 12
66 2Z8L NAG FUC SIA GAL 0.01415 0.4172 12.0192
67 3G08 FEE 0.007382 0.44242 12.1212
68 5N7O 69Y 0.004443 0.41409 12.2172
69 3L1N PLM 0.01205 0.41289 12.3711
70 5OCA 9QZ 0.00413 0.43725 12.605
71 1ZEI CRS 0.01122 0.41446 13.2075
72 4B7P 9UN 0.0351 0.403 14.3478
73 3R9V DXC 0.002517 0.45044 16.0839
74 2VWA PTY 0.003954 0.44012 16.8317
75 4CS9 AMP 0.01329 0.42768 18.5185
76 3TL1 JRO 0.02039 0.40134 21.3836
77 2DYR PGV 0.01709 0.41117 24.7059
78 4JMU 1ML 0.01247 0.41214 50
Pocket No.: 2; Query (leader) PDB : 4COL; Ligand: DTP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4col.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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