Receptor
PDB id Resolution Class Description Source Keywords
2CVY 2.4 Å EC: 1.17.4.1 STRUCTURES OF YEAST RIBONUCLEOTIDE REDUCTASE I SACCHAROMYCES CEREVISIAE EUKARYOTIC RIBONUCLEOTIDE REDUCTASE DNTP REGULATION OXIDOREDUCTASE
Ref.: STRUCTURES OF EUKARYOTIC RIBONUCLEOTIDE REDUCTASE I PROVIDE INSIGHTS INTO DNTP REGULATION PROC.NATL.ACAD.SCI.USA V. 103 4022 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLY ALA PHE THR PHE ASN GLU ASP PHE B:3;
Valid;
none;
submit data
916.942 n/a O=C([...
MG A:2001;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
TTP A:1001;
Valid;
none;
submit data
482.168 C10 H17 N2 O14 P3 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RSR 2.3 Å EC: 1.17.4.1 CRYSTAL STRUCTURE OF 5-NITP INHIBITION OF YEAST RIBONUCLEOTI REDUCTASE SACCHAROMYCES CEREVISIAE 10-STRANDED ALPHA/BETA BARREL NUCLEOTIDE REDUCTION OXIDIZEOXIDOREDUCTASE
Ref.: EVALUATING THE THERAPEUTIC POTENTIAL OF A NON-NATUR NUCLEOTIDE THAT INHIBITS HUMAN RIBONUCLEOTIDE REDUC MOL.CANCER THER. V. 11 2077 2012
Members (6)
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....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 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 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 7 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
Ligand no: 1; Ligand: GLY ALA PHE THR PHE ASN GLU ASP PHE; Similar ligands found: 155
No: Ligand ECFP6 Tc MDL keys Tc
1 GLY ALA PHE THR PHE ASN GLU ASP PHE 1 1
2 ALA GLU THR PHE 0.617021 0.847826
3 ILE ASN PHE ASP PHE ASN THR ILE 0.6 0.916667
4 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.590164 0.724138
5 CYS THR GLU LEU LYS LEU ASN ASP TYR 0.588235 0.767857
6 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.583333 0.6875
7 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.570248 0.843137
8 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.568965 0.754717
9 THR ASN GLU PHE TYR PHE 0.568627 0.87234
10 VAL ASN ASP ILE PHE GLU ALA ILE 0.564103 0.816327
11 TYR GLN GLU SER THR ASP PHE THR PHE LEU 0.557692 0.833333
12 THR ASN GLU PHE TYR ALA 0.554545 0.9375
13 THR ASN GLU PHE ALA PHE 0.553398 0.866667
14 CYS THR PHE LYS THR LYS THR ASN 0.550459 0.792453
15 ASP PHE GLU GLU ILE 0.54902 0.714286
16 SER ILE ILE ASN PHE GLU LYS LEU 0.546219 0.745455
17 GLU VAL ASN 1OL ALA GLU PHE 0.536585 0.8
18 GLU ILE ILE ASN PHE GLU LYS LEU 0.533333 0.703704
19 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.532787 0.754717
20 GLU ASN GLN LYS GLU TYR PHE PHE 0.530973 0.788462
21 ALA GLU THR PHE TYR VAL ASP GLY 0.530435 0.877551
22 THR PHE LYS LYS THR ASN 0.527778 0.823529
23 ASP PHE GLU ASP TYR GLU PHE ASP 0.522936 0.833333
24 GLU THR LEU LEU ASP LEU ASP PHE LEU GLU 0.518868 0.75
25 GLU THR PHE TYR VAL ASP GLY 0.516949 0.811321
26 GLU LEU ASP 1OL VAL GLU PHE 0.512195 0.74
27 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.512 0.796296
28 LYS MET ASN THR GLN PHE THR ALA VAL 0.511811 0.736842
29 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.511628 0.677419
30 TYR GLN PHE 0.51 0.829787
31 CYS THR GLU LEU LYS LEU SER ASP TYR 0.507937 0.719298
32 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.504132 0.803922
33 LYS VAL ILE THR PHE ILE ASP LEU 0.504132 0.754717
34 LYS GLN TRP ASP ASN TYR GLU PHE ILE TRP 0.5 0.77193
35 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.5 0.849057
36 ACE ASN TRP GLU THR PHE 0.496063 0.849057
37 PHE TYR ARG TYR GLY PHE VAL ALA ASN PHE 0.496 0.741379
38 GLY ALA GLN THR PHE TYR VAL ASP GLY ALA 0.495935 0.830189
39 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.495238 0.816327
40 LYS ALA VAL PHE ASN PHE ALA THR MET 0.492063 0.785714
41 ALA SER ASN GLU ASP MET GLU THR MET 0.491071 0.727273
42 ASP GLU THR ASN LEU 0.490385 0.833333
43 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.488372 0.754717
44 SER LEU PHE ASN THR VAL ALA THR LEU 0.487603 0.784314
45 ALA VAL TYR ASN PHE ALA THR MET 0.484127 0.8
46 GLU ASN LEU TYR PHE GLN 0.482759 0.843137
47 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.477612 0.803571
48 LYS ALA VAL TYR ASN PHE ALA THR MET 0.477273 0.775862
49 GLU THR VAL ARG PHE GLN SER ASP 0.477273 0.706897
50 PHE LEU GLU LYS 0.476636 0.653846
51 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.474453 0.8
52 ASP PHE M3L THR ASP 0.474138 0.672131
53 SER HIS PHE ASN GLU TYR GLU 0.473282 0.758621
54 ARG GLU ASP GLN GLU THR ALA VAL 0.472727 0.791667
55 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.472603 0.656716
56 THR LYS ASN TYR LYS GLN THR SER VAL 0.472 0.767857
57 ALA THR ARG ASN PHE SER GLY 0.471545 0.706897
58 SER GLN ASN TYR 0.471154 0.84
59 THR TYR LYS PHE PHE GLU GLN 0.470085 0.826923
60 GLU ASN PRO THR TYR LYS PHE PHE GLU GLN 0.470085 0.826923
61 LEU GLU PHE GLN GLY 0.468468 0.660377
62 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.467626 0.814815
63 TYS ILE TYS THR GLN 0.465517 0.6875
64 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.465278 0.688525
65 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.464 0.740741
66 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.463768 0.616667
67 THR ASN GLU TYR TYR VAL 0.462963 0.857143
68 VAL GLN GLN GLU SER SER PHE VAL MET 0.46281 0.714286
69 ILE THR ASP GLN VAL PRO PHE SER VAL 0.460993 0.621212
70 PHE GLU ALA ASN GLY ASN LEU ILE 0.460938 0.754717
71 ACE VAL PHE PHE ALA GLU ASP NH2 0.460177 0.787234
72 LYS ALA LEU TYR ASN PHE ALA THR MET 0.459259 0.775862
73 PHE ASN PHE PRO GLN ILE THR 0.458015 0.698413
74 SER LEU PHE ASN THR ILE ALA VAL LEU 0.456693 0.788462
75 ARG ABA GLN ILE PHE ALA ASN ILE 0.456693 0.730769
76 ALA SER ASN GLU ASN MET GLU THR MET 0.455357 0.727273
77 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.453846 0.777778
78 GLN MET PRO THR GLU ASP GLU TYR 0.453237 0.608696
79 ASP ALA ASP GLU TYR LEU 0.452174 0.78
80 THR LYS ASN TYR LYS GLN PHE SER VAL 0.451613 0.818182
81 ARG PRO GLY ASN PHE PHE GLN ASN ARG PRO 0.447368 0.784314
82 ALA SER ASN GLU ASN TRP GLU THR MET 0.44697 0.721311
83 ASP GLU ASP LYS TRP ASP ASP PHE 0.446281 0.690909
84 PHE GLU ASP ASN PHE VAL PRO 0.444444 0.666667
85 TYR ASP GLN ILE LEU 0.444444 0.764706
86 ASP ALA GLU PHE ARG HIS ASP 0.44 0.639344
87 ALA ILE PHE GLN SER SER MET THR LYS 0.439394 0.694915
88 GLU GLU PHE GLY ARG ALA PHE SER PHE 0.439394 0.719298
89 GLY ASP GLU VAL LYS VAL PHE ARG 0.438462 0.6
90 GLU THR LEU GLU ASP SER VAL PHE 0.438095 0.74
91 VAL VAL SER HIS PHE ASN ASP 0.436508 0.736842
92 MET PHE SER ILE ASP ASN ILE LEU ALA 0.43609 0.75
93 THR ASN GLU TYR LYS VAL 0.435897 0.754717
94 SER GLN TYR TYR TYR ASN SER LEU 0.435897 0.849057
95 ASP PHE 0.434783 0.666667
96 ACE PHE ASP GLU MET GLU GLU CYS 0.434783 0.654545
97 ACE MET GLU GLU VAL PHE 0.434783 0.618182
98 ALA THR ALA ALA ALA THR GLU ALA TYR 0.434783 0.854167
99 PHE VAL PHE LEU GLU ILE NH2 0.434426 0.734694
100 CYS VAL ASN GLY SER CYS PHE THR VAL 0.434109 0.773585
101 GLU GLN TYR LYS PHE TYR SER VAL 0.432 0.767857
102 SER ILE ILE GLY PHE GLU LYS LEU 0.430769 0.678571
103 ALA SER ASN GLU HIS MET GLU THR MET 0.430769 0.677419
104 GLU THR LEU LEU ASP LEU ASP PHE ASP PRO 0.429688 0.650794
105 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.42963 0.711864
106 ARG TYR GLY PHE VAL ALA ASN PHE 0.42963 0.716667
107 ALA SER ASN GLU ASN ALA GLU THR MET 0.428571 0.727273
108 FME TYR PHE ILE ASN ILE LEU THR LEU 0.426471 0.803571
109 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.426471 0.645161
110 ASP PHE SER ILE 0.425926 0.72549
111 ALA LEU ASP LEU PHE 0.425743 0.6875
112 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.425676 0.714286
113 PHE ARG SER LYS GLY GLU GLU LEU PHE THR 0.425532 0.716667
114 ACE SER LEU ASN PHE 0.423423 0.75
115 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.421769 0.737705
116 MET ASN GLU ASN ILE 0.421569 0.770833
117 ALA LEU TYR ASN THR ALA ALA ALA LEU 0.421488 0.82
118 ALA SER ASN GLU ASN ILE GLU THR MET 0.421488 0.714286
119 SER GLU ILE GLU PHE ALA ARG LEU 0.421053 0.65
120 PRO GLU SEP LEU GLU SER CYS PHE 0.420635 0.65
121 GLU GLU GLN GLU GLU TYR 0.42 0.75
122 SER PTR VAL ASN VAL GLN ASN 0.419355 0.716667
123 SER LEU PHE ASN THR VAL ALA THR LEU TYR 0.419118 0.792453
124 ASP ASN TRP GLN ASN GLY THR SER 0.419118 0.785714
125 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.418919 0.621212
126 ILE ASP TRP PHE GLU GLY LYS GLU 0.41844 0.622951
127 ILE ASP TRP PHE ASP GLY LYS GLU 0.41844 0.65
128 ACE GLN ALC ASP LEU ZCL 0.417323 0.709091
129 GLY ASN PHE LEU GLN SER ARG 0.415385 0.683333
130 ASP THR GLU MET GLU GLU VAL ASP 0.412281 0.703704
131 ALA GLU ASP ASP VAL GLU 0.411765 0.708333
132 SER SER ILE GLU PHE ALA ARG LEU 0.411765 0.666667
133 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.411348 0.615385
134 ASP SER LYS ASP VAL LYS GLU TRP TYR VAL ZN 0.409722 0.661538
135 PHE SER HIS PRO GLN ASN THR 0.408451 0.676923
136 ARG ABA PHE ILE PHE ALA ASN ILE 0.407692 0.689655
137 PRO GLU GLY ASP PM3 GLU GLU VAL LEU 0.407692 0.6
138 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.407407 0.636364
139 SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.407143 0.741379
140 SER LEU TYR ASN THR VAL ALA THR LEU 0.40625 0.773585
141 LEU GLY TYR GLY PHE VAL ASN TYR ILE 0.406015 0.763636
142 ALA PHE THR SER 0.40566 0.714286
143 CYS VAL PHE MET 0.405405 0.611111
144 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.405405 0.703125
145 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.404255 0.661538
146 ACE GLN ALA ASP LEU PHE 0.403361 0.734694
147 SER LEU TYR ASN THR ILE ALA THR LEU 0.403101 0.777778
148 SER LEU TYR ASN VAL VAL ALA THR LEU 0.403101 0.773585
149 LEU LEU TYR GLY PHE VAL ASN TYR VAL 0.402985 0.777778
150 LYS ALA VAL TYR ASN LEU ALA THR MET 0.402878 0.741379
151 GLY VAL TYR ASP GLY ARG GLU HIS THR VAL 0.402685 0.666667
152 LYS GLN TRP ASP ASN TYR GLU PTR ILE TRP 0.402516 0.666667
153 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.401274 0.633803
154 MET ASN TYR ASP ILE 0.4 0.72
155 ALA ARG THR GLU LEU TYR ARG SER LEU 0.4 0.677419
Ligand no: 2; Ligand: TTP; Similar ligands found: 78
No: Ligand ECFP6 Tc MDL keys Tc
1 TTP 1 1
2 TYD 0.884058 1
3 TMP 0.760563 0.985714
4 TLO 0.722892 0.945205
5 DAU 0.701149 0.932432
6 TRH 0.689655 0.932432
7 1JB 0.689655 0.932432
8 18T 0.689655 0.932432
9 3R2 0.689655 0.92
10 TDX 0.689655 0.945205
11 T3Q 0.674157 0.907895
12 T3F 0.674157 0.907895
13 DWN 0.674157 0.907895
14 3YN 0.674157 0.932432
15 T46 0.666667 0.932432
16 0N2 0.666667 0.896104
17 MMF 0.659341 0.907895
18 0FX 0.659341 0.907895
19 QDM 0.645161 0.896104
20 FNF 0.638298 0.92
21 1YF 0.638298 0.92
22 JHZ 0.638298 0.884615
23 AKM 0.638298 0.886076
24 4TG 0.631579 0.92
25 D3T 0.62963 0.971831
26 TBD 0.62963 0.958904
27 DUT 0.62963 0.957143
28 T5A 0.61165 0.841463
29 LLT 0.605634 0.873239
30 THM 0.605634 0.873239
31 ATY 0.6 0.945205
32 QUH 0.588235 0.907895
33 FUH 0.588235 0.907895
34 AZD 0.586207 0.907895
35 UFP 0.56962 0.905405
36 0DN 0.567568 0.833333
37 DCP 0.55814 0.891892
38 5HU 0.54321 0.971831
39 BRU 0.54321 0.905405
40 DUD 0.542169 0.957143
41 DT DT DT DT DT 0.541667 0.945205
42 DT DT PST 0.540816 0.881579
43 5IU 0.536585 0.905405
44 FDM 0.536585 0.918919
45 NYM 0.536585 0.958333
46 ABT 0.531915 0.884615
47 T3P 0.531646 0.943662
48 THP 0.53012 0.971429
49 D4T 0.528736 0.928571
50 6U4 0.521277 0.848101
51 ATM 0.517241 0.894737
52 TQP 0.512605 0.864198
53 7SG 0.512605 0.864198
54 TXS 0.512195 0.789474
55 TPE 0.510204 0.894737
56 T4K 0.508333 0.853659
57 T5K 0.508333 0.853659
58 BVP 0.5 0.944444
59 T3S 0.5 0.789474
60 8DG 0.489583 0.829268
61 YYY 0.477273 0.891892
62 2DT 0.47561 0.957747
63 DT DT DT 0.473118 0.878378
64 4TA 0.469565 0.807229
65 DT ME6 DT 0.468468 0.87013
66 D4D 0.449438 0.928571
67 DU 0.447059 0.942857
68 UMP 0.447059 0.942857
69 AZZ 0.447059 0.779221
70 DUP 0.430108 0.930556
71 UTP 0.428571 0.875
72 8DD 0.424242 0.8125
73 WMJ 0.42 0.761905
74 DDN 0.418605 0.942857
75 8GD 0.418367 0.829268
76 DGT 0.415842 0.759036
77 UC5 0.406593 0.943662
78 ID2 0.402439 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RSR; Ligand: N5P; Similar sites found: 36
This union binding pocket(no: 1) in the query (biounit: 3rsr.bio1) has 48 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1O9U ADZ 0.03019 0.42946 1.71429
2 3P3N AKG 0.00449 0.45259 1.7192
3 2F2U M77 0.01928 0.40428 1.74129
4 1C1L GAL BGC 0.03996 0.41162 2.18978
5 1SQ5 PAU 0.02453 0.40782 2.27273
6 2Z9V PXM 0.006949 0.43258 2.29592
7 2E1A MSE 0.008146 0.42469 2.66667
8 2O2C G6Q 0.009186 0.40624 2.77325
9 3CXQ GLP 0.01264 0.42572 3.26087
10 3F81 STT 0.02446 0.43441 3.27869
11 4COQ SAN 0.03605 0.40894 3.64372
12 3ZPG 5GP 0.04556 0.41972 3.66492
13 1Z44 FMN 0.006744 0.41534 4.14201
14 1WDA BAG 0.01064 0.41961 4.1791
15 3BY8 MLT 0.009661 0.44251 4.22535
16 1YOA FMN 0.01841 0.45677 4.40252
17 2Q37 3AL 0.00621 0.44009 4.41989
18 1RZM E4P 0.003893 0.46214 4.43787
19 1RZM PEP 0.02324 0.40888 4.43787
20 3DGB MUC 0.009478 0.41329 4.45026
21 4E28 9MZ 0.02696 0.41508 5.23077
22 4E28 0MZ 0.04417 0.40023 5.23077
23 2QLX RM4 0.009524 0.44282 5.55556
24 3A1I UNU 0.02105 0.40264 5.75816
25 3S9K CIT 0.03052 0.45203 5.9322
26 1V6A TRE 0.02638 0.41078 6.62651
27 3LXI CAM 0.03935 0.41244 6.65083
28 2V5E SCR 0.0063 0.47454 6.93069
29 1G8S MET 0.002123 0.46819 7.82609
30 1TUV VK3 0.01132 0.45244 7.89474
31 1SS4 GSH 0.0009084 0.53291 9.80392
32 1SS4 CIT 0.004571 0.48019 9.80392
33 2A2X NA9 0.002673 0.41933 11.7647
34 4F4S EFO 0.02417 0.4081 14.4737
35 4F8L GAL 0.003255 0.50085 16.5517
36 3SHR CMP 0.006297 0.42496 17.3913
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