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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 11 families.
1 3HNC - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
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
Ligand no: 1; Ligand: TTP; Similar ligands found: 79
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 TDX 0.689655 0.945205
7 18T 0.689655 0.932432
8 TRH 0.689655 0.932432
9 3R2 0.689655 0.92
10 1JB 0.689655 0.932432
11 3YN 0.674157 0.932432
12 T3Q 0.674157 0.907895
13 DWN 0.674157 0.907895
14 T3F 0.674157 0.907895
15 0N2 0.666667 0.896104
16 T46 0.666667 0.932432
17 0FX 0.659341 0.907895
18 MMF 0.659341 0.907895
19 QDM 0.645161 0.896104
20 AKM 0.638298 0.886076
21 1YF 0.638298 0.92
22 JHZ 0.638298 0.884615
23 FNF 0.638298 0.92
24 4TG 0.631579 0.92
25 TBD 0.62963 0.958904
26 DUT 0.62963 0.957143
27 D3T 0.62963 0.971831
28 T5A 0.61165 0.841463
29 THM 0.605634 0.873239
30 LLT 0.605634 0.873239
31 ATY 0.6 0.945205
32 FUH 0.588235 0.907895
33 QUH 0.588235 0.907895
34 AZD 0.586207 0.907895
35 DT DT DT 0.571429 0.917808
36 UFP 0.56962 0.905405
37 0DN 0.567568 0.833333
38 DCP 0.55814 0.891892
39 5HU 0.54321 0.971831
40 BRU 0.54321 0.905405
41 DUD 0.542169 0.957143
42 DT DT DT DT DT 0.541667 0.945205
43 NYM 0.536585 0.958333
44 FDM 0.536585 0.918919
45 5IU 0.536585 0.905405
46 ABT 0.531915 0.884615
47 T3P 0.531646 0.943662
48 DT DT PST 0.530612 0.87013
49 THP 0.53012 0.971429
50 D4T 0.528736 0.928571
51 6U4 0.521277 0.848101
52 ATM 0.517241 0.894737
53 7SG 0.512605 0.864198
54 TQP 0.512605 0.864198
55 TXS 0.512195 0.789474
56 TPE 0.510204 0.894737
57 T5K 0.508333 0.853659
58 T4K 0.508333 0.853659
59 BVP 0.5 0.944444
60 T3S 0.5 0.789474
61 8DG 0.489583 0.829268
62 YYY 0.477273 0.891892
63 2DT 0.47561 0.957747
64 4TA 0.469565 0.807229
65 DT ME6 DT 0.468468 0.87013
66 D4D 0.449438 0.928571
67 AZZ 0.447059 0.779221
68 DU 0.447059 0.942857
69 UMP 0.447059 0.942857
70 DUP 0.430108 0.930556
71 ADS THS THS THS 0.429752 0.758621
72 UTP 0.428571 0.875
73 8DD 0.424242 0.8125
74 WMJ 0.42 0.761905
75 DDN 0.418605 0.942857
76 8GD 0.418367 0.829268
77 DGT 0.415842 0.759036
78 UC5 0.406593 0.943662
79 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 with APoc: 59
This union binding pocket(no: 1) in the query (biounit: 3hnc.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 6F5W KG1 1.62602
2 3TTI KBI 1.93966
3 4CFT H4B 2.0202
4 4HA6 FAD 2.16535
5 6BWL NAD 2.43902
6 3CQL NAG 2.46914
7 3WGT FAD 2.59366
8 3WCS MAN NAG GAL 2.75591
9 1D6S PLP MET 2.79503
10 1D6S MET PLP 2.79503
11 1V7C HEY 2.849
12 1RPN NDP 2.98507
13 4Q9N NAI 3.02013
14 3C1X CKK 3.21716
15 1IZC PYR 3.53982
16 2IYF UDP 3.85542
17 1VDC FAD 3.9039
18 3DUV KDO 4.19847
19 5W6Y TRP 4.43038
20 2WW2 SWA 4.88467
21 4PYA 2X3 4.96894
22 3ITJ FAD 5.02959
23 1Q19 SSC 5.16899
24 5X2N ALA 5.23013
25 5TQZ GLC 5.33333
26 1XXR MAN 5.59006
27 4XJ7 ADN 5.61798
28 5XFV FMN 5.98802
29 5BJX NAD 6.01093
30 5BJX UDP 6.01093
31 3VKX T3 6.13027
32 3BQF SSM 6.70103
33 3V49 PK0 6.76692
34 3PE2 E1B 6.81818
35 5T96 79J 7.01754
36 4RT1 C2E 7.14286
37 3K8D KDO 7.19697
38 2Q7D ANP 7.51445
39 1G8K MGD 7.5188
40 1VL0 NAI 7.53425
41 3O5N BR0 8.03571
42 2HYQ MAN MAN 8.19672
43 3FXU TSU 8.19672
44 5OCQ CIT 8.42105
45 3ZLR X0B 8.86076
46 5NC1 NAG 9.2827
47 2DC1 CIT 9.32203
48 1GZ6 NAI 9.71787
49 2OKL BB2 9.72973
50 5Y4R C2E 10.3448
51 4JGP PYR 11.5207
52 1B09 PC 11.6505
53 1ML4 PAL 12.013
54 3BF8 MLA 12.549
55 4AVV GHE 12.7451
56 4AVV CD 12.7451
57 1MFI FHC 14.9123
58 5LWY OLB 15.8879
59 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 26
Pocket No.: 2; Query (leader) PDB : 3HNC; Ligand: TTP; Similar sites found with APoc: 38
This union binding pocket(no: 2) in the query (biounit: 3hnc.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1XF1 CIT 1.38889
2 5CX6 CDP 1.41844
3 1R6D NAD 1.48368
4 2C6Q NDP 1.9943
5 1ZK7 FAD 2.14133
6 3ETG GLU 2.19561
7 3ETG NDP 2.19561
8 4NOS H2B 2.34192
9 4NOS H4B 2.34192
10 4M52 FAD 2.36052
11 2A8X FAD 2.37069
12 6AM8 PLT 2.52525
13 1PS9 FAD 2.53353
14 1RJW ETF 2.65487
15 3GDN MXN 2.68714
16 4CLI 5P8 2.75229
17 1U6R IOM 2.89474
18 2NVK FAD 3.07377
19 4FF8 14S 3.09598
20 5J60 FAD 3.4375
21 5USZ SKE 3.46021
22 4CNK MEU 3.58056
23 1GET NAP 4
24 1GET FAD 4
25 4K7O EKZ 4.16667
26 5EZ1 ICB 4.33213
27 4WAS COO 4.67033
28 3PPQ CHT 4.82315
29 5N0J FAD 4.8433
30 5K0A FAD 4.84848
31 3LTW HLZ 5
32 1PWB GLC 5.08475
33 3E3U NVC 6.09137
34 5I8F ML1 8.48485
35 2F7A BEZ 8.62069
36 6BR8 PGV 8.73016
37 2HQM FAD 9.81211
38 1NU4 MLA 14.433
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