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Receptor
PDB id Resolution Class Description Source Keywords
6DWK 2.3 Å EC: 3.1.5.- SAMHD1 BOUND TO FLUDARABINE-TP IN THE CATALYTIC POCKET HOMO SAPIENS COMPLEX DEOXYNUCLEOSIDE TRIPHOSPHATE TRIPHOSPHOHYDROLASE DNUCLEOTIDE ANALOGUE FLUDARABINE-TP HYDROLASE HYDROLASE-HINHIBITOR COMPLEX
Ref.: THE STRUCTURAL BASIS FOR CANCER DRUG INTERACTIONS W CATALYTIC AND ALLOSTERIC SITES OF SAMHD1. PROC. NATL. ACAD. SCI. V. 115 10022 2018 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:705;
D:710;
C:703;
A:704;
B:710;
C:709;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Part of Protein;
 none;
none;
none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
GLY D:714;
D:715;
C:714;
D:712;
D:713;
A:715;
C:712;
C:711;
C:713;
B:712;
B:711;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
75.067 C2 H5 N O2 C(C(=...
NA D:704;
C:707;
C:701;
D:705;
A:711;
A:709;
D:708;
A:713;
C:708;
A:708;
A:707;
C:706;
A:712;
B:704;
D:709;
D:706;
B:708;
D:707;
B:705;
A:710;
B:707;
B:709;
B:706;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Invalid;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
22.99 Na [Na+]
GTP C:705;
A:706;
A:702;
B:702;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
523.18 C10 H16 N5 O14 P3 c1nc2...
HFD C:704;
D:703;
A:701;
B:701;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
525.171 C10 H15 F N5 O13 P3 c1nc2...
DTP D:702;
C:702;
A:703;
B:703;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
491.182 C10 H16 N5 O12 P3 c1nc(...
TRS B:714;
B:713;
 Invalid;
Invalid;
 none;
none;
 submit data
122.143 C4 H12 N O3 C(C(C...
PO4 D:716;
 Invalid;
 none;
 submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6DWD 1.7 Å EC: 3.1.5.- SAMHD1 BOUND TO CLOFARABINE-TP IN THE CATALYTIC POCKET AND A POCKET HOMO SAPIENS COMPLEX DEOXYNUCLEOSIDE TRIPHOSPHATE TRIPHOSPHOHYDROLASE DNUCLEOTIDE ANALOGUE CLOFARABINE-TP HYDROLASE HYDROLASE-HINHIBITOR COMPLEX
Ref.: THE STRUCTURAL BASIS FOR CANCER DRUG INTERACTIONS W CATALYTIC AND ALLOSTERIC SITES OF SAMHD1. PROC. NATL. ACAD. SCI. V. 115 10022 2018 U.S.A.
Members (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4QFX - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
2 6DW4 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
3 4BZB - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
4 4TO6 - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
5 4RXQ - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
6 6DW7 - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
7 4QFY - DCP C9 H16 N3 O13 P3 C1[C@@H]([....
8 4MZ7 - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
9 4TNX - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
10 4RXP - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
11 4QG4 - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
12 4TO4 - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
13 6DWD - HDV C11 H17 F N5 O12 P3 Cc1nc(c2c(....
14 6DW5 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
15 4ZWG - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
16 4TNZ - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
17 4RXR - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
18 4RXS - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
19 4TO2 - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
20 6DWJ - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
21 6DW3 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
22 4TO3 - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
23 6DWK - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
24 4QG0 - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
25 4TO0 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
26 4QG2 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
27 4QG1 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
28 4TNP - DCP C9 H16 N3 O13 P3 C1[C@@H]([....
29 4QFZ - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
70% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4QFX - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
2 6DW4 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
3 4BZB - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
4 4TO6 - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
5 4RXQ - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
6 6DW7 - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
7 4QFY - DCP C9 H16 N3 O13 P3 C1[C@@H]([....
8 4MZ7 - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
9 4TNX - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
10 4RXP - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
11 4QG4 - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
12 4TO4 - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
13 6DWD - HDV C11 H17 F N5 O12 P3 Cc1nc(c2c(....
14 6DW5 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
15 4ZWG - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
16 4TNZ - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
17 4RXR - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
18 4RXS - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
19 4TO2 - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
20 6DWJ - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
21 6DW3 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
22 4TO3 - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
23 6DWK - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
24 4QG0 - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
25 4TO0 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
26 4QG2 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
27 4QG1 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
28 4TNP - DCP C9 H16 N3 O13 P3 C1[C@@H]([....
29 4QFZ - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
50% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4QFX - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
2 6DW4 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
3 4BZB - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
4 4TO6 - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
5 4RXQ - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
6 6DW7 - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
7 4QFY - DCP C9 H16 N3 O13 P3 C1[C@@H]([....
8 4MZ7 - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
9 4TNX - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
10 4RXP - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
11 4QG4 - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
12 4TO4 - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
13 6DWD - HDV C11 H17 F N5 O12 P3 Cc1nc(c2c(....
14 6DW5 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
15 4ZWG - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
16 4TNZ - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
17 4RXR - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
18 4RXS - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
19 4TO2 - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
20 6DWJ - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
21 6DW3 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
22 4TO3 - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
23 6DWK - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
24 4QG0 - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
25 4TO0 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
26 4QG2 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
27 4QG1 - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
28 4TNP - DCP C9 H16 N3 O13 P3 C1[C@@H]([....
29 4QFZ - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GTP; Similar ligands found: 156
No: Ligand ECFP6 Tc MDL keys Tc
1 GTP 1 1
2 GP3 0.921053 0.973684
3 GDP 0.909091 1
4 GSP 0.853659 0.948718
5 GNH 0.82716 0.986667
6 G1R 0.819277 0.986667
7 GAV 0.811765 0.961039
8 9GM 0.809524 0.973684
9 GNP 0.809524 0.973684
10 GCP 0.797619 0.973684
11 5GP 0.797468 0.986486
12 G 0.797468 0.986486
13 GMV 0.764706 0.973684
14 G2R 0.764045 0.961039
15 G5P 0.755319 0.973684
16 GTG 0.752688 0.936709
17 G2P 0.747126 0.961039
18 G3A 0.744681 0.973684
19 GDD 0.741935 0.961039
20 GDC 0.741935 0.961039
21 GKE 0.741935 0.961039
22 0O2 0.736264 0.986486
23 GP2 0.729412 0.961039
24 6CK 0.726316 0.936709
25 Y9Z 0.723404 0.902439
26 GPG 0.717391 0.961039
27 GFB 0.715789 0.961039
28 GDR 0.715789 0.961039
29 GPD 0.704082 0.925
30 GKD 0.693878 0.961039
31 JB2 0.693878 0.961039
32 GDX 0.686869 0.973684
33 ALF 5GP 0.685393 0.888889
34 GH3 0.681319 0.973333
35 YGP 0.677083 0.901235
36 G3D 0.67033 0.986486
37 GDP AF3 0.659574 0.888889
38 ALF GDP 0.659574 0.888889
39 GDP ALF 0.659574 0.888889
40 DGT 0.659341 0.923077
41 GMP 0.658228 0.88
42 G4P 0.655914 0.986486
43 JB3 0.653846 0.948718
44 NGD 0.647619 0.961039
45 CAG 0.642202 0.880952
46 2MD 0.62963 0.891566
47 MGP 0.619565 0.961039
48 U2G 0.616822 0.936709
49 6G0 0.612903 0.961039
50 MGD 0.612613 0.891566
51 TPG 0.608696 0.840909
52 CG2 0.605505 0.936709
53 GDP 7MG 0.601942 0.911392
54 FEG 0.601852 0.879518
55 G G 0.598039 0.948052
56 ZGP 0.59633 0.869048
57 PGD 0.591304 0.925
58 MD1 0.591304 0.891566
59 3GP 0.590909 0.946667
60 GPX 0.581633 0.946667
61 DGI 0.580645 0.923077
62 IDP 0.576087 0.972973
63 DBG 0.567797 0.948718
64 2GP 0.555556 0.96
65 FE9 0.555556 0.776596
66 G4M 0.547619 0.880952
67 BGO 0.544643 0.924051
68 GCP G 0.543689 0.921053
69 ATP 0.537634 0.92
70 HEJ 0.537634 0.92
71 G1G 0.533898 0.925
72 AQP 0.531915 0.92
73 5FA 0.531915 0.92
74 A G 0.525862 0.935065
75 G A A A 0.525862 0.923077
76 U A G G 0.521368 0.935065
77 HFD 0.520833 0.873418
78 R5I 0.520408 0.946667
79 R7I 0.520408 0.946667
80 01G 0.518868 0.902439
81 P2G 0.510638 0.883117
82 ITT 0.510638 0.868421
83 AKW 0.504348 0.890244
84 GGM 0.504274 0.901235
85 G1R G1R 0.504065 0.924051
86 DGP 0.5 0.910256
87 PGD O 0.5 0.850575
88 MGO 0.5 0.864198
89 DG 0.5 0.910256
90 P1G 0.5 0.871795
91 GTA 0.495495 0.936709
92 PRT 0.490741 0.959459
93 B4P 0.489362 0.894737
94 AP5 0.489362 0.894737
95 IMP 0.489362 0.959459
96 G U 0.487179 0.9
97 7DT 0.484536 0.906667
98 GPC 0.479339 0.879518
99 G C 0.478992 0.9
100 BA3 0.478723 0.894737
101 ADP 0.473684 0.92
102 G2Q 0.471698 0.961039
103 6YZ 0.470588 0.896104
104 G7M 0.46875 0.948052
105 C1Z 0.462963 0.986486
106 25L 0.458716 0.907895
107 A2D 0.457447 0.894737
108 RGT 0.45045 0.909091
109 AGS 0.45 0.873418
110 SAP 0.45 0.873418
111 SGP 0.44898 0.82716
112 A4P 0.445378 0.869048
113 G G G RPC 0.442623 0.875
114 ANP 0.441176 0.896104
115 ACQ 0.441176 0.896104
116 8GT 0.441176 0.875
117 APC G U 0.44 0.886076
118 AT4 0.438776 0.884615
119 G U34 0.438017 0.888889
120 6AD 0.436893 0.841463
121 G G G C 0.433071 0.9125
122 UP5 0.432203 0.873418
123 PCG 0.431373 0.933333
124 C2E 0.431373 0.921053
125 35G 0.431373 0.933333
126 A G C C 0.429688 0.911392
127 T99 0.427184 0.884615
128 5GP 5GP 0.427184 0.883117
129 TAT 0.427184 0.884615
130 AR6 0.425743 0.894737
131 APR 0.425743 0.894737
132 7DD 0.424242 0.906667
133 AN2 0.424242 0.907895
134 DG DG 0.423423 0.865854
135 AD9 0.421569 0.896104
136 M33 0.42 0.883117
137 7D4 0.42 0.835443
138 UCG 0.419847 0.911392
139 HDV 0.419048 0.825
140 H6Y 0.419048 0.946667
141 G C C C 0.416667 0.924051
142 ACP 0.415842 0.896104
143 T5A 0.414634 0.802326
144 A1R 0.412844 0.839506
145 ADQ 0.412844 0.871795
146 MGQ 0.412844 0.935897
147 A3R 0.412844 0.839506
148 MGT 0.411215 0.823529
149 A G U 0.410072 0.888889
150 93A 0.41 0.833333
151 A22 0.407407 0.907895
152 CA0 0.405941 0.896104
153 ATF 0.40566 0.884615
154 AGO 0.404762 0.888889
155 MGV 0.401786 0.890244
156 CGP 0.4 0.86747
Ligand no: 2; Ligand: HFD; Similar ligands found: 176
No: Ligand ECFP6 Tc MDL keys Tc
1 HFD 1 1
2 AVV 0.752941 0.948052
3 HEJ 0.695122 0.945946
4 ATP 0.695122 0.945946
5 5FA 0.686747 0.945946
6 AQP 0.686747 0.945946
7 6AD 0.655172 0.864198
8 AP5 0.638554 0.92
9 B4P 0.638554 0.92
10 2FA 0.626667 0.866667
11 BA3 0.626506 0.92
12 ADP 0.619048 0.945946
13 HDV 0.611111 0.946667
14 ITT 0.604651 0.893333
15 6YZ 0.604396 0.921053
16 A2D 0.60241 0.92
17 RGT 0.585859 0.909091
18 AGS 0.58427 0.897436
19 SAP 0.58427 0.897436
20 25L 0.581633 0.933333
21 ACQ 0.571429 0.921053
22 NFD 0.5625 0.935065
23 AN2 0.556818 0.933333
24 AT4 0.556818 0.909091
25 AR6 0.555556 0.92
26 APR 0.555556 0.92
27 T99 0.554348 0.909091
28 TAT 0.554348 0.909091
29 M33 0.550562 0.907895
30 AD9 0.549451 0.921053
31 ACP 0.544444 0.921053
32 7DT 0.538462 0.932432
33 ANP 0.537634 0.921053
34 ADX 0.533333 0.831325
35 CA0 0.533333 0.896104
36 AMP 0.529412 0.918919
37 A 0.529412 0.918919
38 ATF 0.526316 0.986486
39 A22 0.525773 0.933333
40 APC 0.521739 0.909091
41 GTP 0.520833 0.873418
42 HF7 0.520833 0.848101
43 7D4 0.516484 0.858974
44 A3R 0.515152 0.8625
45 ADQ 0.515152 0.896104
46 50T 0.51087 0.907895
47 PRX 0.505376 0.848101
48 71V 0.5 0.8625
49 A1R 0.5 0.8625
50 MGP 0.494845 0.841463
51 ABM 0.494382 0.87013
52 G5P 0.490741 0.875
53 OAD 0.490196 0.896104
54 9X8 0.490196 0.873418
55 6G0 0.489796 0.841463
56 EO7 0.488889 0.813953
57 GTA 0.486239 0.843373
58 5AL 0.484536 0.883117
59 AP2 0.483516 0.909091
60 A12 0.483516 0.909091
61 G3A 0.481481 0.875
62 3OD 0.480769 0.896104
63 BIS 0.480769 0.960526
64 T5A 0.478261 0.802326
65 25A 0.475248 0.92
66 SRP 0.474747 0.860759
67 DTP 0.474227 0.858974
68 3AT 0.474227 0.92
69 UP5 0.473214 0.873418
70 7DD 0.473118 0.932432
71 SRA 0.47191 0.871795
72 4AD 0.470588 0.873418
73 ADV 0.46875 0.884615
74 RBY 0.46875 0.884615
75 AU1 0.468085 0.921053
76 00A 0.466019 0.910256
77 GP3 0.463918 0.875
78 AFH 0.463636 0.935897
79 A4P 0.46087 0.804598
80 5SV 0.460784 0.807229
81 OOB 0.460784 0.883117
82 8QN 0.460784 0.883117
83 TXD 0.460177 0.8625
84 MGO 0.46 0.819277
85 GDP 0.459184 0.873418
86 2A5 0.458333 0.871795
87 9SN 0.457944 0.923077
88 AMO 0.456311 0.884615
89 PAJ 0.456311 0.841463
90 ADP PO3 0.453608 0.893333
91 ATR 0.453608 0.918919
92 PTJ 0.45283 0.851852
93 TXA 0.45283 0.884615
94 DLL 0.451923 0.883117
95 AHX 0.451923 0.851852
96 MAP 0.45098 0.897436
97 ADP ALF 0.45 0.897436
98 ALF ADP 0.45 0.897436
99 CNA 0.449153 0.884615
100 3UK 0.447619 0.871795
101 DND 0.447368 0.884615
102 NXX 0.447368 0.884615
103 6V0 0.447368 0.851852
104 DQV 0.446429 0.907895
105 IMO 0.445652 0.88
106 LAD 0.443396 0.819277
107 PR8 0.443396 0.809524
108 B5V 0.443396 0.860759
109 WAQ 0.443396 0.839506
110 7D3 0.44086 0.858974
111 AP0 0.439655 0.851852
112 ME8 0.439252 0.8
113 NB8 0.439252 0.851852
114 1ZZ 0.439252 0.8
115 FYA 0.439252 0.858974
116 PAP 0.438776 0.932432
117 48N 0.438596 0.851852
118 GSP 0.436893 0.831325
119 XAH 0.436364 0.8
120 NAI 0.434783 0.8625
121 NAX 0.434783 0.831325
122 F2R 0.433333 0.823529
123 9ZA 0.432692 0.8625
124 9ZD 0.432692 0.8625
125 2FD 0.431818 0.797468
126 ADP VO4 0.431373 0.883117
127 VO4 ADP 0.431373 0.883117
128 OMR 0.431034 0.811765
129 TXE 0.431034 0.8625
130 DDS 0.43 0.833333
131 GAP 0.43 0.848101
132 ADJ 0.428571 0.811765
133 LMS 0.428571 0.788235
134 139 0.428571 0.831325
135 4TC 0.42735 0.851852
136 B5Y 0.427273 0.85
137 FA5 0.427273 0.860759
138 PRT 0.427273 0.883117
139 YAP 0.427273 0.85
140 B5M 0.427273 0.85
141 A2R 0.427184 0.933333
142 SON 0.427083 0.884615
143 ARU 0.424528 0.864198
144 IDP 0.424242 0.871795
145 DAL AMP 0.423077 0.858974
146 ADP BMA 0.420561 0.871795
147 4UV 0.419643 0.85
148 GAV 0.415094 0.841463
149 G1R 0.413462 0.8625
150 GCP 0.413462 0.851852
151 GA7 0.412281 0.860759
152 4UU 0.412281 0.85
153 GNH 0.411765 0.8625
154 80F 0.41129 0.802326
155 N6P 0.411215 0.866667
156 AMZ 0.411111 0.868421
157 C2R 0.411111 0.857143
158 GNP 0.409524 0.851852
159 9GM 0.409524 0.851852
160 PGS 0.408163 0.839506
161 GTG 0.40708 0.843373
162 NAD 0.406504 0.883117
163 COD 0.406504 0.775281
164 6C6 0.405941 0.8375
165 LAQ 0.405172 0.8
166 DAT 0.40404 0.858974
167 UPA 0.403361 0.8625
168 AIR 0.402299 0.853333
169 NIA 0.402174 0.783133
170 5AS 0.402062 0.744444
171 01G 0.401786 0.793103
172 YLP 0.401709 0.781609
173 AAM 0.4 0.918919
174 7RA 0.4 0.906667
175 JB6 0.4 0.839506
176 A3D 0.4 0.871795
Ligand no: 3; Ligand: DTP; Similar ligands found: 167
No: Ligand ECFP6 Tc MDL keys Tc
1 DTP 1 1
2 DAT 0.891892 1
3 D5M 0.773333 0.971831
4 DA 0.773333 0.971831
5 AS 0.696203 0.92
6 DDS 0.694118 0.944444
7 HF7 0.689655 0.986111
8 3AT 0.655172 0.931507
9 7D4 0.635294 0.893333
10 ATP 0.627907 0.905405
11 HEJ 0.627907 0.905405
12 3D1 0.626667 0.835616
13 3L1 0.626667 0.835616
14 5FA 0.62069 0.905405
15 AQP 0.62069 0.905405
16 CPA 0.584906 0.8625
17 ZDA 0.577778 0.853333
18 B4P 0.574713 0.88
19 AP5 0.574713 0.88
20 5F1 0.56962 0.794521
21 BA3 0.563218 0.88
22 DGT 0.557895 0.909091
23 ADP 0.556818 0.905405
24 101 0.552941 0.917808
25 7D3 0.551724 0.893333
26 A2D 0.54023 0.88
27 DOI 0.539326 0.917808
28 2A5 0.532609 0.932432
29 6YZ 0.53125 0.906667
30 25L 0.529412 0.893333
31 SAP 0.526882 0.858974
32 PAP 0.526882 0.917808
33 AGS 0.526882 0.858974
34 ATR 0.526882 0.930556
35 TAT 0.515789 0.87013
36 T99 0.515789 0.87013
37 103 0.505747 0.826667
38 AN2 0.5 0.893333
39 AR6 0.5 0.88
40 AT4 0.5 0.87013
41 ACQ 0.5 0.906667
42 APR 0.5 0.88
43 A1R 0.49505 0.921053
44 A3R 0.49505 0.921053
45 AD9 0.494737 0.881579
46 M33 0.494624 0.868421
47 AV2 0.489796 0.88
48 ACP 0.489362 0.906667
49 A 0.488636 0.878378
50 AMP 0.488636 0.878378
51 7D5 0.488372 0.866667
52 T5A 0.486957 0.853659
53 NA7 0.485437 0.945946
54 DGI 0.484536 0.909091
55 ANP 0.484536 0.881579
56 128 0.482143 0.747126
57 A2R 0.48 0.893333
58 ADX 0.478723 0.795181
59 CA0 0.478723 0.857143
60 A22 0.475248 0.893333
61 HDV 0.474747 0.881579
62 HFD 0.474227 0.858974
63 ABM 0.472527 0.831169
64 APC 0.46875 0.92
65 PRX 0.46875 0.833333
66 ADQ 0.466019 0.857143
67 PPS 0.464646 0.817073
68 ITT 0.463158 0.853333
69 6OG 0.463158 0.907895
70 A2P 0.462366 0.916667
71 A3P 0.462366 0.90411
72 DA DT DA DA 0.460317 0.829268
73 ATF 0.46 0.87013
74 50T 0.458333 0.868421
75 N5P 0.456311 0.797468
76 4AD 0.451923 0.883117
77 5AL 0.45 0.844156
78 3OD 0.448598 0.857143
79 A12 0.446809 0.92
80 AP2 0.446809 0.92
81 G5P 0.446429 0.8375
82 A4P 0.444444 0.790698
83 UP5 0.443478 0.835443
84 9X8 0.443396 0.835443
85 OAD 0.443396 0.857143
86 MDR 0.44186 0.783784
87 SRP 0.441176 0.87013
88 7DT 0.438776 0.891892
89 G3A 0.4375 0.8375
90 AP0 0.435897 0.814815
91 NB8 0.435185 0.860759
92 SRA 0.434783 0.833333
93 00A 0.433962 0.802469
94 DLL 0.433962 0.844156
95 2AM 0.433333 0.90411
96 AU1 0.43299 0.881579
97 DCP 0.43299 0.831169
98 6V0 0.431034 0.814815
99 NAI 0.431034 0.825
100 GTA 0.429825 0.807229
101 8QN 0.428571 0.844156
102 25A 0.428571 0.88
103 3AM 0.428571 0.864865
104 5SV 0.428571 0.814815
105 OOB 0.428571 0.844156
106 9SN 0.427273 0.792683
107 PR8 0.425926 0.8625
108 WAQ 0.425926 0.871795
109 V3L 0.425743 0.88
110 NDP 0.425 0.8375
111 139 0.425 0.8625
112 AMO 0.424528 0.894737
113 PAJ 0.424528 0.804878
114 FYA 0.422018 0.893333
115 PTJ 0.422018 0.814815
116 1ZZ 0.422018 0.807229
117 BIS 0.422018 0.848101
118 NZQ 0.421488 0.85
119 ADV 0.42 0.894737
120 ADP PO3 0.42 0.853333
121 RBY 0.42 0.894737
122 OVE 0.419355 0.868421
123 MAP 0.419048 0.858974
124 GGZ 0.419048 0.792683
125 TXD 0.418803 0.848101
126 3AD 0.418605 0.77027
127 ALF ADP 0.417476 0.790123
128 ADP ALF 0.417476 0.790123
129 3UK 0.416667 0.833333
130 TXE 0.415254 0.848101
131 0WD 0.414634 0.8375
132 12D 0.413793 0.755814
133 LAD 0.412844 0.85
134 B5V 0.412844 0.822785
135 GAP 0.411765 0.810127
136 2FD 0.411111 0.805195
137 FA5 0.410714 0.87013
138 YAP 0.410714 0.858974
139 48N 0.410256 0.8375
140 CNA 0.409836 0.87013
141 TXP 0.409836 0.860759
142 PUA 0.409449 0.897436
143 ME8 0.409091 0.807229
144 TXA 0.409091 0.846154
145 AFH 0.408696 0.82716
146 SON 0.408163 0.894737
147 DGP 0.408163 0.896104
148 DG 0.408163 0.896104
149 AHX 0.407407 0.860759
150 DND 0.40678 0.846154
151 NXX 0.40678 0.846154
152 NAX 0.40678 0.839506
153 NJP 0.406504 0.858974
154 DAL AMP 0.40566 0.820513
155 DQV 0.405172 0.868421
156 7D7 0.404762 0.733333
157 OMR 0.403361 0.819277
158 GH3 0.401869 0.858974
159 LAQ 0.401709 0.807229
160 NPW 0.401639 0.851852
161 ADS THS THS THS 0.401575 0.770115
162 XYA 0.4 0.76
163 ADP VO4 0.4 0.844156
164 VO4 ADP 0.4 0.844156
165 CL9 0.4 0.805195
166 RAB 0.4 0.76
167 ADN 0.4 0.76
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6DWD; Ligand: HDV; Similar sites found with APoc: 14
This union binding pocket(no: 1) in the query (biounit: 6dwd.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2JCB ADP 2.5
2 1YVZ JPC 2.90909
3 3GWT 066 4.24929
4 4S1B 2BA 4.5045
5 5BU2 RIB 5.28634
6 4AVV CD 5.39216
7 4AVV GHE 5.39216
8 1XON PIL 6.01719
9 1U3G ADP 11.1111
10 5ZCO CHD 13.6054
11 5Z84 CHD 13.6054
12 5W97 CHD 13.6054
13 4J6W C 19.5122
14 4N6W FLC 39.9123
Pocket No.: 2; Query (leader) PDB : 6DWD; Ligand: HDV; Similar sites found with APoc: 20
This union binding pocket(no: 2) in the query (biounit: 6dwd.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
1 1SDW IYT 3.50318
2 3P48 DUP 4.08163
3 1Y2W NAG 4.22535
4 3UEC ALA ARG TPO LYS 4.79452
5 4Z2S NDG 4.92958
6 4Z2S NAG 4.92958
7 2OFE NAG 4.92958
8 2OFD NGA 4.92958
9 1JOC ITP 5.6
10 4TVD BGC 6.72727
11 5N6N SUC 7.91667
12 3QDV NDG 9.09091
13 3QDU CBS CBS 9.09091
14 3QX9 ATP 12.3188
15 5EB3 UEG 13.2075
16 4LRL TTP 21.0417
17 4LRL DGT 21.0417
18 5E6O TRP GLU GLU LEU 22.0339
19 1PVC ILE SER GLU VAL 27.9412
20 2HEK GDP 36.9272
Pocket No.: 3; Query (leader) PDB : 6DWD; Ligand: HDV; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 6dwd.bio1) has 62 residues
No: Leader PDB Ligand Sequence Similarity
1 2Y91 98J 2.26415
Pocket No.: 4; Query (leader) PDB : 6DWD; Ligand: GTP; Similar sites found with APoc: 16
This union binding pocket(no: 4) in the query (biounit: 6dwd.bio1) has 62 residues
No: Leader PDB Ligand Sequence Similarity
1 2Y91 98J 2.26415
2 1SDW IYT 3.50318
3 3P48 DUP 4.08163
4 3UEC ALA ARG TPO LYS 4.79452
5 4Z2S NAG 4.92958
6 4Z2S NDG 4.92958
7 2OFE NAG 4.92958
8 2OFD NGA 4.92958
9 1JOC ITP 5.6
10 5N6N SUC 7.91667
11 3QDV NDG 9.09091
12 3QX9 ATP 12.3188
13 4LRL TTP 21.0417
14 4LRL DGT 21.0417
15 1PVC ILE SER GLU VAL 27.9412
16 2HEK GDP 36.9272
Pocket No.: 5; Query (leader) PDB : 6DWD; Ligand: HDV; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 6dwd.bio1) has 62 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 6DWD; Ligand: HDV; Similar sites found with APoc: 6
This union binding pocket(no: 6) in the query (biounit: 6dwd.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 6CGN DA 2.54545
2 4UMJ BFQ 3.04054
3 5VRH OLB 3.63985
4 4K10 NI9 6.07735
5 1SWG BTN 7.03125
6 4WH9 3M8 7.65027
Pocket No.: 7; Query (leader) PDB : 6DWD; Ligand: HDV; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 6dwd.bio1) has 62 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 6DWD; Ligand: HDV; Similar sites found with APoc: 3
This union binding pocket(no: 8) in the query (biounit: 6dwd.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1B09 PC 4.36893
2 4I90 CHT 9.90099
3 6FC1 MGP 14.0625
Pocket No.: 9; Query (leader) PDB : 6DWD; Ligand: GTP; Similar sites found with APoc: 5
This union binding pocket(no: 9) in the query (biounit: 6dwd.bio1) has 62 residues
No: Leader PDB Ligand Sequence Similarity
1 1Y2W NAG 4.22535
2 4TVD BGC 6.72727
3 3QDU CBS CBS 9.09091
4 5EB3 UEG 13.2075
5 5E6O TRP GLU GLU LEU 22.0339
Pocket No.: 10; Query (leader) PDB : 6DWD; Ligand: HDV; Similar sites found with APoc: 4
This union binding pocket(no: 10) in the query (biounit: 6dwd.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 3LGS SAH 2.24719
2 4WBD CIT 4.06654
3 6D5V FVY 9.58084
4 6D5J FV4 9.58084
Pocket No.: 11; Query (leader) PDB : 6DWD; Ligand: GTP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 6dwd.bio1) has 62 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 6DWD; Ligand: GTP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 6dwd.bio1) has 62 residues
No: Leader PDB Ligand Sequence Similarity
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