Receptor
PDB id Resolution Class Description Source Keywords
4P5E 1.35 Å EC: 3.2.2.- CRYSTAL STRUCTURE OF HUMAN DNPH1 (RCL) WITH 6-NAPHTHYL-PURIN RIBOSIDE-MONOPHOSPHATE HOMO SAPIENS RCL DNPH1 INHIBITOR ROSSMANN FOLD HYDROLASE
Ref.: 6-(HETERO)ARYLPURINE NUCLEOTIDES AS INHIBITORS OF T ONCOGENIC TARGET DNPH1: SYNTHESIS, STRUCTURAL STUDI CYTOTOXIC ACTIVITIES. EUR.J.MED.CHEM. V. 85C 418 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
N6P A:201;
B:201;
Valid;
Valid;
none;
none;
Ki = 2.8 uM
458.361 C20 H19 N4 O7 P c1ccc...
CA B:202;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4P5E 1.35 Å EC: 3.2.2.- CRYSTAL STRUCTURE OF HUMAN DNPH1 (RCL) WITH 6-NAPHTHYL-PURIN RIBOSIDE-MONOPHOSPHATE HOMO SAPIENS RCL DNPH1 INHIBITOR ROSSMANN FOLD HYDROLASE
Ref.: 6-(HETERO)ARYLPURINE NUCLEOTIDES AS INHIBITORS OF T ONCOGENIC TARGET DNPH1: SYNTHESIS, STRUCTURAL STUDI CYTOTOXIC ACTIVITIES. EUR.J.MED.CHEM. V. 85C 418 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4P5E Ki = 2.8 uM N6P C20 H19 N4 O7 P c1ccc2cc(c....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4P5D Ki = 1.5 uM N6P C20 H19 N4 O7 P c1ccc2cc(c....
2 4KXM Ki = 3.3 uM 6IA C15 H24 N5 O7 P CC(C)CCNc1....
3 4KXL Ki = 1.2 uM 6C6 C15 H22 N5 O7 P c1nc(c2c(n....
4 4KXN Ki = 1.8 uM 6K6 C15 H18 N5 O8 P c1cc(oc1)C....
5 4P5E Ki = 2.8 uM N6P C20 H19 N4 O7 P c1ccc2cc(c....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4P5D Ki = 1.5 uM N6P C20 H19 N4 O7 P c1ccc2cc(c....
2 4KXM Ki = 3.3 uM 6IA C15 H24 N5 O7 P CC(C)CCNc1....
3 4KXL Ki = 1.2 uM 6C6 C15 H22 N5 O7 P c1nc(c2c(n....
4 4KXN Ki = 1.8 uM 6K6 C15 H18 N5 O8 P c1cc(oc1)C....
5 4P5E Ki = 2.8 uM N6P C20 H19 N4 O7 P c1ccc2cc(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: N6P; Similar ligands found: 81
No: Ligand ECFP6 Tc MDL keys Tc
1 N6P 1 1
2 AMP 0.527473 0.942029
3 A 0.527473 0.942029
4 IMO 0.526882 0.955882
5 ITT 0.5 0.942029
6 ATP 0.48 0.915493
7 ADP 0.479592 0.915493
8 6K6 0.476636 0.928571
9 5FA 0.475248 0.915493
10 AQP 0.475248 0.915493
11 PGS 0.47 0.855263
12 71V 0.469388 0.855263
13 2SA 0.466667 0.878378
14 6C6 0.466019 0.878378
15 B4P 0.464646 0.915493
16 AP5 0.464646 0.915493
17 A2D 0.463918 0.915493
18 25A 0.462963 0.942857
19 6IA 0.461538 0.833333
20 BA3 0.454545 0.915493
21 ABM 0.44898 0.888889
22 TAT 0.447619 0.878378
23 ACQ 0.447619 0.890411
24 APC 0.446602 0.878378
25 AN2 0.445545 0.902778
26 ADX 0.441176 0.8
27 M33 0.441176 0.876712
28 CA0 0.441176 0.864865
29 AP2 0.44 0.878378
30 A12 0.44 0.878378
31 AMP MG 0.438776 0.863014
32 3UK 0.4375 0.890411
33 50T 0.436893 0.902778
34 ACP 0.436893 0.890411
35 OOB 0.436364 0.902778
36 RMB 0.434343 0.925373
37 ANP 0.433962 0.890411
38 1RB 0.43299 0.939394
39 PRX 0.432692 0.864865
40 APR 0.432692 0.888889
41 AR6 0.432692 0.888889
42 5AL 0.429907 0.876712
43 AGS 0.428571 0.866667
44 SAP 0.428571 0.866667
45 SRA 0.428571 0.890411
46 AD9 0.428571 0.890411
47 DLL 0.428571 0.902778
48 A22 0.427273 0.929577
49 AU1 0.427184 0.890411
50 25L 0.426087 0.929577
51 ATF 0.425926 0.878378
52 ADQ 0.419643 0.890411
53 RGT 0.418803 0.878378
54 FYA 0.417391 0.902778
55 ARU 0.415929 0.833333
56 ADV 0.415094 0.853333
57 RBY 0.415094 0.853333
58 ADP MG 0.413462 0.851351
59 8QN 0.410714 0.876712
60 7RP 0.41 0.984848
61 BEF ADP 0.409524 0.828947
62 ADP BEF 0.409524 0.828947
63 SRP 0.409091 0.853333
64 PR8 0.408696 0.8
65 AIR 0.408602 0.871429
66 V3L 0.407407 0.915493
67 A1R 0.40708 0.831169
68 PAJ 0.40708 0.810127
69 FA5 0.40678 0.878378
70 PTJ 0.405172 0.844156
71 6AD 0.40367 0.833333
72 00A 0.403509 0.855263
73 6V0 0.403226 0.844156
74 C2R 0.402062 0.824324
75 AMZ 0.402062 0.835616
76 ADP PO3 0.401869 0.887324
77 MAP 0.401786 0.866667
78 4UV 0.4 0.866667
79 RBZ 0.4 0.898551
80 G 0.4 0.853333
81 5GP 0.4 0.853333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4P5E; Ligand: N6P; Similar sites found: 40
This union binding pocket(no: 1) in the query (biounit: 4p5e.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2CHT TSA 0.0199 0.40903 None
2 3EXS 5RP 0.01465 0.40197 1.31579
3 2Q37 3AL 0.007653 0.42693 1.97368
4 4JLS 3ZE 0.01002 0.42154 1.97368
5 2BVE PH5 0.02728 0.40392 2.52101
6 4JOB TLA 0.01579 0.40921 2.63158
7 3R75 PYR 0.01935 0.40829 3.28947
8 2ZE3 AKG 0.01489 0.4102 3.94737
9 3M0J OAF 0.01033 0.40928 3.94737
10 3UEC ALA ARG TPO LYS 0.02356 0.40269 3.94737
11 4XMF HSM 0.04899 0.40188 3.94737
12 2JLD AG1 0.01189 0.40174 3.94737
13 3QH2 3NM 0.004665 0.43577 4.60526
14 2PNC CLU 0.006703 0.43115 4.60526
15 5J3Z 6FQ 0.01428 0.40636 4.60526
16 1GVF PGH 0.01892 0.40492 4.60526
17 1O5Q PYR 0.01879 0.40506 5.26316
18 3HGM ATP 0.009456 0.40143 5.44218
19 3E7S AT2 0.007779 0.42658 5.92105
20 4NOS ITU 0.01008 0.41415 5.92105
21 1TZJ A3B 0.02944 0.40144 5.92105
22 4FXQ G9L 0.0224 0.40244 6.57895
23 4MIG G3F 0.02257 0.40414 7.89474
24 4M0R 644 0.01933 0.40237 7.89474
25 5HWK BEZ 0.01294 0.42185 8.55263
26 1QO8 FAD 0.0243 0.40622 8.55263
27 3QVP FAD 0.009712 0.4169 11.1842
28 4K7O EKZ 0.03233 0.40191 11.1842
29 4WZA ADP 0.02874 0.41297 12.5
30 4WZA ACP 0.02874 0.41297 12.5
31 2ITM XUL 0.008821 0.40615 12.5
32 5JCM FAD 0.02768 0.40863 13.1579
33 5JCM ISD 0.02847 0.40863 13.1579
34 5JCM NAD 0.02847 0.40863 13.1579
35 1D1G NDP 0.01075 0.40372 13.8158
36 2MBR EPU 0.02836 0.40306 14.4737
37 1S2D ADE 0.003526 0.40489 15.5689
38 2JCB ADP 0.008751 0.40858 15.7895
39 4OHB 5HM 0.00001311 0.52689 23.0263
40 4JEM C5P 0.000001964 0.53421 23.6842
Pocket No.: 2; Query (leader) PDB : 4P5E; Ligand: N6P; 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: 4p5e.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4P5E; Ligand: N6P; Similar sites found: 6
This union binding pocket(no: 3) in the query (biounit: 4p5e.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2YPI PGA 0.01136 0.41272 3.94737
2 2EUG URA 0.02838 0.40105 3.94737
3 2C6Q NDP 0.01496 0.40745 6.57895
4 3B6C SDN 0.02938 0.40025 6.57895
5 1RM6 PCD 0.01214 0.40973 9.86842
6 1TKB N1T 0.01074 0.40597 9.86842
Pocket No.: 4; Query (leader) PDB : 4P5E; Ligand: N6P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4p5e.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback