Receptor
PDB id Resolution Class Description Source Keywords
3HNC 2.41 Å EC: 1.17.4.1 CRYSTAL STRUCTURE OF HUMAN RIBONUCLEOTIDE REDUCTASE 1 BOUND EFFECTOR TTP HOMO SAPIENS OXIDOREDUCTASE RIBONUCLEOTIDE REDUCTASE ALLOSTERIC ENZYMEBINDING DNA REPLICATION NUCLEOTIDE-BINDING
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
MG B:801;
A:801;
Invalid;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
TTP A:802;
B:802;
Valid;
Valid;
none;
none;
submit data
482.168 C10 H17 N2 O14 P3 CC1=C...
SO4 A:804;
A:805;
A:809;
B:803;
B:806;
B:807;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HNC 2.41 Å EC: 1.17.4.1 CRYSTAL STRUCTURE OF HUMAN RIBONUCLEOTIDE REDUCTASE 1 BOUND EFFECTOR TTP HOMO SAPIENS OXIDOREDUCTASE RIBONUCLEOTIDE REDUCTASE ALLOSTERIC ENZYMEBINDING DNA REPLICATION NUCLEOTIDE-BINDING
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 9 families.
1 3HNC - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
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: 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 : 3HNC; Ligand: TTP; Similar sites found: 16
This union binding pocket(no: 1) in the query (biounit: 3hnc.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4HA6 FAD 0.0341 0.40282 2.16535
2 3CQL NAG 0.01231 0.41353 2.46914
3 3WGT QSC 0.03969 0.40336 2.59366
4 3WGT FAD 0.03839 0.40336 2.59366
5 1D6S PLP MET 0.01006 0.40536 2.79503
6 1D6S MET PLP 0.01118 0.40485 2.79503
7 1V7C HEY 0.007389 0.41907 2.849
8 4Q9N NAI 0.01818 0.4044 3.02013
9 3C1X CKK 0.01173 0.40065 3.21716
10 1VDC FAD 0.02071 0.41685 3.9039
11 2WW2 SWA 0.01517 0.41285 4.88467
12 3ITJ FAD 0.01021 0.43221 5.02959
13 3V49 PK0 0.009661 0.40931 6.76692
14 5T96 79J 0.01194 0.41617 7.01754
15 4RT1 C2E 0.005304 0.40856 7.14286
16 3BF8 MLA 0.01059 0.41482 12.549
Pocket No.: 2; Query (leader) PDB : 3HNC; Ligand: TTP; 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: 3hnc.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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