Receptor
PDB id Resolution Class Description Source Keywords
2WGH 2.3 Å EC: 1.17.4.1 HUMAN RIBONUCLEOTIDE REDUCTASE R1 SUBUNIT (RRM1) IN COMPLEX WITH DATP AND MG. HOMO SAPIENS DNA REPLICATION ALLOSTERIC ENZYME NUCLEOTIDE-BINDING CYTOPLASM ATP-BINDING POLYMORPHISM OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS FOR ALLOSTERIC REGULATION OF HUMAN RIBONUCLEOTIDE REDUCTASE BY NUCLEOTIDE-INDUCED OLIGOMERIZATION. NAT.STRUCT.MOL.BIOL. V. 18 316 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DTP B:1745;
A:1745;
Valid;
Valid;
none;
none;
submit data
491.182 C10 H16 N5 O12 P3 c1nc(...
GOL A:1743;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MG B:1746;
A:1744;
Invalid;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WGH 2.3 Å EC: 1.17.4.1 HUMAN RIBONUCLEOTIDE REDUCTASE R1 SUBUNIT (RRM1) IN COMPLEX WITH DATP AND MG. HOMO SAPIENS DNA REPLICATION ALLOSTERIC ENZYME NUCLEOTIDE-BINDING CYTOPLASM ATP-BINDING POLYMORPHISM OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS FOR ALLOSTERIC REGULATION OF HUMAN RIBONUCLEOTIDE REDUCTASE BY NUCLEOTIDE-INDUCED OLIGOMERIZATION. NAT.STRUCT.MOL.BIOL. V. 18 316 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 2WGH - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3RSR Kd = 44 uM N5P C13 H17 N2 O14 P3 c1cc2c(ccn....
2 3K8T - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
3 2CVY - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
4 2CVW - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
5 2CVX - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
6 2EUD - GCQ C9 H13 F2 N3 O10 P2 C1=CN(C(=O....
7 2WGH - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
8 3HNC - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3RSR Kd = 44 uM N5P C13 H17 N2 O14 P3 c1cc2c(ccn....
2 3K8T - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
3 2CVY - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
4 2CVW - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
5 2CVX - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
6 2EUD - GCQ C9 H13 F2 N3 O10 P2 C1=CN(C(=O....
7 2WGH - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
8 3HNC - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DTP; Similar ligands found: 187
No: Ligand ECFP6 Tc MDL keys Tc
1 DTP 1 1
2 DAT 0.891892 1
3 DA 0.773333 0.971831
4 D5M 0.773333 0.971831
5 DZ4 0.705882 0.972603
6 AS 0.696203 0.92
7 DDS 0.694118 0.944444
8 HF7 0.689655 0.986111
9 3AT 0.655172 0.931507
10 7D4 0.635294 0.893333
11 ATP 0.627907 0.905405
12 HEJ 0.627907 0.905405
13 3D1 0.626667 0.835616
14 3L1 0.626667 0.835616
15 AQP 0.62069 0.905405
16 5FA 0.62069 0.905405
17 CPA 0.584906 0.8625
18 ZDA 0.577778 0.853333
19 B4P 0.574713 0.88
20 AP5 0.574713 0.88
21 CUU 0.573034 0.931507
22 5F1 0.56962 0.794521
23 BA3 0.563218 0.88
24 DGT 0.557895 0.909091
25 ADP 0.556818 0.905405
26 101 0.552941 0.917808
27 7D3 0.551724 0.893333
28 A2D 0.54023 0.88
29 6MA 0.539326 0.931507
30 DOI 0.539326 0.917808
31 2A5 0.532609 0.932432
32 6YZ 0.53125 0.906667
33 25L 0.529412 0.893333
34 PAP 0.526882 0.917808
35 AGS 0.526882 0.858974
36 ATR 0.526882 0.930556
37 T99 0.515789 0.87013
38 TAT 0.515789 0.87013
39 103 0.505747 0.826667
40 AN2 0.5 0.893333
41 AT4 0.5 0.87013
42 APR 0.5 0.88
43 AR6 0.5 0.88
44 ACQ 0.5 0.906667
45 A3R 0.49505 0.921053
46 A1R 0.49505 0.921053
47 AD9 0.494737 0.881579
48 M33 0.494624 0.868421
49 AV2 0.489796 0.88
50 ACP 0.489362 0.906667
51 A 0.488636 0.878378
52 AMP 0.488636 0.878378
53 7D5 0.488372 0.866667
54 T5A 0.486957 0.853659
55 NA7 0.485437 0.945946
56 DGI 0.484536 0.909091
57 ANP 0.484536 0.881579
58 128 0.482143 0.747126
59 HQG 0.48 0.893333
60 A2R 0.48 0.893333
61 CA0 0.478723 0.857143
62 ADX 0.478723 0.795181
63 A22 0.475248 0.893333
64 HDV 0.474747 0.881579
65 JSQ 0.474227 0.858974
66 HFD 0.474227 0.858974
67 KG4 0.473684 0.857143
68 45A 0.472527 0.831169
69 ABM 0.472527 0.831169
70 PRX 0.46875 0.833333
71 APC 0.46875 0.92
72 ADQ 0.466019 0.857143
73 PPS 0.464646 0.817073
74 ITT 0.463158 0.853333
75 6OG 0.463158 0.907895
76 A3P 0.462366 0.90411
77 A2P 0.462366 0.916667
78 ATF 0.46 0.87013
79 50T 0.458333 0.868421
80 N5P 0.456311 0.797468
81 4AD 0.451923 0.883117
82 AMP MG 0.450549 0.84
83 8LE 0.45 0.8125
84 5AL 0.45 0.844156
85 3OD 0.448598 0.857143
86 JNT 0.447619 0.906667
87 A12 0.446809 0.92
88 AP2 0.446809 0.92
89 QA7 0.446602 0.8125
90 G5P 0.446429 0.8375
91 A4P 0.444444 0.790698
92 UP5 0.443478 0.835443
93 OAD 0.443396 0.857143
94 9X8 0.443396 0.835443
95 MDR 0.44186 0.783784
96 SRP 0.441176 0.87013
97 8LH 0.441176 0.822785
98 7DT 0.438776 0.891892
99 ADP BEF 0.4375 0.853333
100 ADP MG 0.4375 0.853333
101 G3A 0.4375 0.8375
102 AP0 0.435897 0.814815
103 NB8 0.435185 0.860759
104 SRA 0.434783 0.833333
105 APC MG 0.434343 0.855263
106 DLL 0.433962 0.844156
107 00A 0.433962 0.802469
108 2AM 0.433333 0.90411
109 AU1 0.43299 0.881579
110 DCP 0.43299 0.831169
111 8LQ 0.432692 0.846154
112 6V0 0.431034 0.814815
113 NAI 0.431034 0.825
114 GTA 0.429825 0.807229
115 3AM 0.428571 0.864865
116 OOB 0.428571 0.844156
117 8QN 0.428571 0.844156
118 OZV 0.428571 0.88
119 5SV 0.428571 0.814815
120 25A 0.428571 0.88
121 9SN 0.427273 0.792683
122 WAQ 0.425926 0.871795
123 PR8 0.425926 0.8625
124 V3L 0.425743 0.88
125 NDP 0.425 0.8375
126 139 0.425 0.8625
127 AMO 0.424528 0.894737
128 PAJ 0.424528 0.804878
129 KMQ 0.423423 0.846154
130 PTJ 0.422018 0.814815
131 FYA 0.422018 0.893333
132 1ZZ 0.422018 0.807229
133 BIS 0.422018 0.848101
134 NZQ 0.421488 0.85
135 ADV 0.42 0.894737
136 ADP PO3 0.42 0.853333
137 ATP MG 0.42 0.853333
138 RBY 0.42 0.894737
139 OVE 0.419355 0.868421
140 MAP 0.419048 0.858974
141 GGZ 0.419048 0.792683
142 TXD 0.418803 0.848101
143 3AD 0.418605 0.77027
144 VO4 ADP 0.417476 0.857143
145 ALF ADP 0.417476 0.790123
146 ANP MG 0.417476 0.844156
147 KF5 0.416667 0.635135
148 3UK 0.416667 0.833333
149 BEF ADP 0.415842 0.831169
150 TXE 0.415254 0.848101
151 0WD 0.414634 0.8375
152 12D 0.413793 0.755814
153 LAD 0.412844 0.85
154 B5V 0.412844 0.822785
155 GAP 0.411765 0.810127
156 2FD 0.411111 0.805195
157 FA5 0.410714 0.87013
158 48N 0.410256 0.8375
159 CNA 0.409836 0.87013
160 TXP 0.409836 0.860759
161 PUA 0.409449 0.897436
162 TXA 0.409091 0.846154
163 ME8 0.409091 0.807229
164 AFH 0.408696 0.82716
165 DGP 0.408163 0.896104
166 SON 0.408163 0.894737
167 DG 0.408163 0.896104
168 V2G 0.407767 0.860759
169 AHX 0.407407 0.860759
170 NAX 0.40678 0.839506
171 DND 0.40678 0.846154
172 NJP 0.406504 0.858974
173 DAL AMP 0.40566 0.820513
174 DQV 0.405172 0.868421
175 7D7 0.404762 0.733333
176 OMR 0.403361 0.819277
177 GH3 0.401869 0.858974
178 LAQ 0.401709 0.807229
179 NPW 0.401639 0.851852
180 ADS THS THS THS 0.401575 0.770115
181 XYA 0.4 0.76
182 RAB 0.4 0.76
183 F6G 0.4 0.797468
184 CL9 0.4 0.805195
185 J4G 0.4 0.883117
186 L3W 0.4 0.846154
187 ADN 0.4 0.76
Similar Ligands (3D)
Ligand no: 1; Ligand: DTP; Similar ligands found: 32
No: Ligand Similarity coefficient
1 TTP 0.9873
2 GNP 0.9719
3 GTP 0.9699
4 GSP 0.9655
5 GDP BEF 0.9613
6 BEF GDP 0.9585
7 GCP 0.9553
8 GDP AF3 0.9521
9 DUT 0.9505
10 9GM 0.9499
11 ALF GDP 0.9474
12 GDP ALF 0.9469
13 DBG 0.9381
14 ADP ALF 0.9354
15 UTP 0.9313
16 CTP 0.9261
17 HF4 0.9191
18 ADP AF3 0.9091
19 GDP MG 0.8952
20 MGT 0.8868
21 SSA 0.8856
22 GNH 0.8843
23 GDP 0.8842
24 GTF 0.8819
25 DSZ 0.8793
26 SAM 0.8779
27 Y9Z 0.8743
28 D3T 0.8721
29 2KH 0.8700
30 A5A 0.8669
31 SAH 0.8653
32 IDP 0.8579
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WGH; 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: 2wgh.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2WGH; 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: 2wgh.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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