-->
Receptor
PDB id Resolution Class Description Source Keywords
4P5D 2.11 Å EC: 3.2.2.- CRYSTAL STRUCTURE OF RAT DNPH1 (RCL) WITH 6-NAPHTHYL-PURINE- MONOPHOSPHATE RATTUS NORVEGICUS N-GLYCOSIDASE INHIBITOR 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;
C:201;
Valid;
Valid;
none;
none;
Ki = 1.5 uM
458.361 C20 H19 N4 O7 P c1ccc...
SO4 A:202;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KXL 1.69 Å EC: 3.2.2.- CRYSTAL STRUCTURE OF DNPH1 (RCL) WITH 6-CYCLOPENTYL-AMP RATTUS NORVEGICUS DEOXYRIBONUCLEOSIDE 5-prime -MONOPHOSPHATE N-GLYCOSIDASE HYDROLAS
Ref.: N (6)-SUBSTITUTED AMPS INHIBIT MAMMALIAN DEOXYNUCLE N-HYDROLASE DNPH1. PLOS ONE V. 8 80755 2013
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 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....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 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 6 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: 84
No: Ligand ECFP6 Tc MDL keys Tc
1 N6P 1 1
2 A 0.527473 0.942029
3 AMP 0.527473 0.942029
4 IMO 0.526882 0.955882
5 ITT 0.5 0.942029
6 HEJ 0.48 0.915493
7 ATP 0.48 0.915493
8 ADP 0.479592 0.915493
9 6K6 0.476636 0.928571
10 5FA 0.475248 0.915493
11 AQP 0.475248 0.915493
12 PGS 0.47 0.855263
13 71V 0.469388 0.855263
14 2SA 0.466667 0.878378
15 6C6 0.466019 0.878378
16 B4P 0.464646 0.915493
17 AP5 0.464646 0.915493
18 A2D 0.463918 0.915493
19 25A 0.462963 0.942857
20 6IA 0.461538 0.833333
21 AT4 0.46 0.878378
22 BA3 0.454545 0.915493
23 ABM 0.44898 0.888889
24 6YZ 0.448598 0.890411
25 TAT 0.447619 0.878378
26 T99 0.447619 0.878378
27 ACQ 0.447619 0.890411
28 APC 0.446602 0.878378
29 AN2 0.445545 0.902778
30 CA0 0.441176 0.864865
31 ADX 0.441176 0.8
32 M33 0.441176 0.876712
33 A12 0.44 0.878378
34 AP2 0.44 0.878378
35 3UK 0.4375 0.890411
36 50T 0.436893 0.902778
37 ACP 0.436893 0.890411
38 OOB 0.436364 0.902778
39 RMB 0.434343 0.925373
40 ANP 0.433962 0.890411
41 B5V 0.433628 0.878378
42 1RB 0.43299 0.939394
43 PRX 0.432692 0.864865
44 APR 0.432692 0.888889
45 AR6 0.432692 0.888889
46 5AL 0.429907 0.876712
47 DLL 0.428571 0.902778
48 SRA 0.428571 0.890411
49 AGS 0.428571 0.866667
50 AD9 0.428571 0.890411
51 SAP 0.428571 0.866667
52 A22 0.427273 0.929577
53 AU1 0.427184 0.890411
54 25L 0.426087 0.929577
55 ATF 0.425926 0.878378
56 ADQ 0.419643 0.890411
57 B5M 0.418803 0.866667
58 RGT 0.418803 0.878378
59 FYA 0.417391 0.902778
60 ARU 0.415929 0.833333
61 RBY 0.415094 0.853333
62 ADV 0.415094 0.853333
63 HFD 0.411215 0.866667
64 8QN 0.410714 0.876712
65 7RP 0.41 0.984848
66 SRP 0.409091 0.853333
67 PR8 0.408696 0.8
68 AIR 0.408602 0.871429
69 V3L 0.407407 0.915493
70 PAJ 0.40708 0.810127
71 A1R 0.40708 0.831169
72 FA5 0.40678 0.878378
73 PTJ 0.405172 0.844156
74 6AD 0.40367 0.833333
75 00A 0.403509 0.855263
76 6V0 0.403226 0.844156
77 C2R 0.402062 0.824324
78 AMZ 0.402062 0.835616
79 ADP PO3 0.401869 0.887324
80 MAP 0.401786 0.866667
81 G 0.4 0.853333
82 RBZ 0.4 0.898551
83 4UV 0.4 0.866667
84 5GP 0.4 0.853333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KXL; Ligand: 6C6; Similar sites found with APoc: 122
This union binding pocket(no: 1) in the query (biounit: 4kxl.bio2) has 48 residues
No: Leader PDB Ligand Sequence Similarity
1 4RJD TFP None
2 2VWA PTY None
3 1S2D ADE None
4 4ZGM 32M None
5 1KJ1 MAN None
6 3RV5 DXC None
7 5N8V KZZ None
8 1WUW TSU None
9 4NTO 1PW 1.31579
10 3L8G GMB 1.31579
11 6EK3 OUL 1.35747
12 2CIX CEJ 1.97368
13 3GLC R5P 1.97368
14 5OSW DIU 1.97368
15 1U6R IOM 2.63158
16 4I90 CHT 2.63158
17 4OB6 S2T 2.63158
18 3K0T BGC 2.7972
19 5YRL GLC GLC 2.8169
20 5YRJ BGC GLC 2.8169
21 5YRM BGC GLC 2.8169
22 5DQY BEZ 2.85714
23 1NU4 MLA 3.09278
24 4JEJ 1GP 3.28947
25 3O7J 2AL 3.28947
26 5YSI NCA 3.28947
27 1C9K 5GP 3.28947
28 1M2Z BOG 3.94737
29 5UGW GSH 3.94737
30 5XLA SIA 3.94737
31 3KC1 2T6 3.94737
32 1GXS BEZ 3.94737
33 5A3Y VAL LYS 3.94737
34 3HQP FDP 3.94737
35 5CXX FER 3.94737
36 2B56 U5P 3.94737
37 2BVE PH5 4.20168
38 6F9G PUT 4.36137
39 4JLS 3ZE 4.60526
40 6E1Q CFA 4.60526
41 2PNC CLU 4.60526
42 2Q37 3AL 4.60526
43 2EB5 OXL 4.60526
44 1BO4 COA 4.60526
45 4CUB GAL NAG 4.60526
46 3EXS 5RP 4.60526
47 5VLQ ANP 4.60526
48 4SGA ACE PRO ALA PRO PHE 4.60526
49 4G86 BNT 5.26316
50 3B9Z CO2 5.26316
51 5TED SKM 5.26316
52 3E70 GDP 5.26316
53 5N26 CPT 5.26316
54 3GD8 GOL 5.26316
55 1SW0 PGA 5.26316
56 5LB3 ADP 5.26316
57 3ITJ CIT 5.26316
58 2IYG FMN 5.64516
59 4OHB 5HM 5.92105
60 3E7S AT2 5.92105
61 3QH2 3NM 5.92105
62 5J32 IPM 5.92105
63 1CT9 GLN 5.92105
64 1L7N ALF 5.92105
65 5YJS SAL 5.92105
66 5H3A D16 5.92105
67 3LN9 FLC 6.47482
68 5LX9 OLB 6.57895
69 4ZQX ATP 6.57895
70 4GYS MLI 6.57895
71 5WBF LAC 6.57895
72 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 6.57895
73 4A8T PAO 6.57895
74 5TQZ GLC 6.66667
75 3KO0 TFP 6.93069
76 4MZU TDR 7.23684
77 5W6Y TRP 7.23684
78 3R75 PYR 7.23684
79 1T36 ORN 7.23684
80 5W7B MYR 7.80142
81 1WLJ U5P 7.89474
82 4MRP GSH 7.89474
83 1VCO GLN 7.89474
84 3QX9 ATP 7.97101
85 3N7S 3N7 8.33333
86 1GVF PGH 8.55263
87 5ENZ UDP 8.55263
88 3RZ3 U94 9.21053
89 2Y69 CHD 9.27835
90 2UW1 GVM 9.86842
91 2GN2 C5P 9.86842
92 1ZGS XMM 9.86842
93 1TRD PGH 9.86842
94 5URY PAM 10.274
95 3TL1 JRO 10.5263
96 5NCB JZ3 10.5263
97 5Z84 CHD 10.5882
98 5ZCO CHD 10.5882
99 5W97 CHD 10.5882
100 3O01 DXC 11.1842
101 4WBD CIT 11.1842
102 2GBB CIT 11.1842
103 4RF7 ARG 11.1842
104 2YVE MBT 11.3514
105 5C1M CLR 11.8421
106 1PVC ILE SER GLU VAL 12.5
107 5M36 9SZ 12.5
108 6F5W KG1 12.5
109 1MJT ITU 13.1579
110 4JEM C5P 13.8158
111 2Q8M AMP 13.8158
112 5AJU RP5 14.4737
113 4HE2 AMP 14.4737
114 1W0H AMP 14.4737
115 2FJK 13P 14.4737
116 4BI7 PGA 15.1316
117 1ZED PNP 17.1053
118 2F64 12Q 17.7632
119 4XDA ADP 19.0789
120 4OGQ 2WD 19.7368
121 6H45 QEI 19.7368
122 1F8Y 5MD 39.4904
Pocket No.: 2; Query (leader) PDB : 4KXL; Ligand: 6C6; Similar sites found with APoc: 9
This union binding pocket(no: 2) in the query (biounit: 4kxl.bio2) has 49 residues
No: Leader PDB Ligand Sequence Similarity
1 2B99 RDL 1.97368
2 1R6N 434 3.94737
3 1VRP IOM 3.94737
4 5HWK BEZ 4.60526
5 4Z94 ATP 5.26316
6 3ITA AIC 7.23684
7 5FQ0 FLC 7.89474
8 2GWH PCI 9.21053
9 1XKD ICT 12.5
Pocket No.: 3; Query (leader) PDB : 4KXL; Ligand: 6C6; Similar sites found with APoc: 18
This union binding pocket(no: 3) in the query (biounit: 4kxl.bio1) has 52 residues
No: Leader PDB Ligand Sequence Similarity
1 2HPL ASP ASP LEU TYR GLY None
2 1XZ3 ICF None
3 3CTL S6P None
4 3M0J OAF 1.97368
5 1SQL GUN 2.05479
6 3AKI AH8 3.28947
7 1QDS PGA 3.94737
8 3MBI HSX 3.94737
9 4Z28 BTN 4.47761
10 2YP9 SIA CMO 5.26316
11 1C3X 8IG 5.26316
12 1LYX PGA 5.92105
13 4B9E FAH 5.92105
14 2JCB ADP 6.57895
15 5NGZ 2BG 6.59898
16 4BHL ARG 7.89474
17 1V1A ADP 9.21053
18 2O66 FLC 17.037
Pocket No.: 4; Query (leader) PDB : 4KXL; Ligand: 6C6; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4kxl.bio1) has 52 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback