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Receptor
PDB id Resolution Class Description Source Keywords
6DWJ 2.5 Å EC: 3.1.5.- SAMHD1 BOUND TO VIDARABINE-TP IN THE CATALYTIC POCKET HOMO SAPIENS COMPLEX DEOXYNUCLEOSIDE TRIPHOSPHATE TRIPHOSPHOHYDROLASE DNUCLEOTIDE ANALOGUE VIDARABINE-TP HYDROLASE HYDROLASE-HYINHIBITOR 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;
C:703;
D:706;
B:705;
D:707;
D:704;
A:704;
A:701;
C:705;
Invalid;
Invalid;
Invalid;
Invalid;
Part of Protein;
Invalid;
Part of Protein;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
DTP C:704;
D:703;
B:701;
A:702;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
491.182 C10 H16 N5 O12 P3 c1nc(...
NA C:707;
D:710;
A:709;
D:711;
D:708;
C:709;
C:708;
A:708;
A:707;
C:706;
D:709;
B:708;
A:710;
B:707;
B:709;
B:706;
A:706;
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;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
HEJ B:703;
A:703;
D:701;
C:701;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
507.181 C10 H16 N5 O13 P3 c1nc(...
GTP D:702;
C:702;
B:704;
D:705;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
523.18 C10 H16 N5 O14 P3 c1nc2...
PO4 B:711;
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: 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
Ligand no: 2; Ligand: HEJ; Similar ligands found: 422
No: Ligand ECFP6 Tc MDL keys Tc
1 HEJ 1 1
2 ATP 1 1
3 5FA 0.985507 1
4 AQP 0.985507 1
5 AP5 0.927536 0.971831
6 B4P 0.927536 0.971831
7 BA3 0.913043 0.971831
8 ADP 0.9 1
9 A2D 0.884058 0.971831
10 AGS 0.84 0.945946
11 SAP 0.84 0.945946
12 6YZ 0.833333 0.972222
13 AT4 0.810811 0.958904
14 AN2 0.810811 0.985915
15 25L 0.809524 0.985915
16 AR6 0.802632 0.971831
17 APR 0.802632 0.971831
18 M33 0.8 0.958333
19 ACQ 0.794872 0.972222
20 TAT 0.794872 0.958904
21 T99 0.794872 0.958904
22 AD9 0.792208 0.972222
23 ACP 0.789474 0.972222
24 AMP 0.788732 0.971429
25 A 0.788732 0.971429
26 ANP 0.772152 0.972222
27 CA0 0.753247 0.945205
28 ADX 0.753247 0.873418
29 A22 0.746988 0.985915
30 50T 0.74359 0.958333
31 PRX 0.734177 0.893333
32 APC 0.734177 0.958904
33 ABM 0.733333 0.917808
34 ATF 0.731707 0.958904
35 ITT 0.730769 0.943662
36 7D4 0.730769 0.905405
37 ADQ 0.729412 0.945205
38 A3R 0.729412 0.907895
39 AP2 0.714286 0.958904
40 A12 0.714286 0.958904
41 A1R 0.709302 0.907895
42 SRA 0.706667 0.918919
43 5AL 0.698795 0.931507
44 HFD 0.695122 0.945946
45 9X8 0.693182 0.92
46 OAD 0.693182 0.945205
47 AU1 0.6875 0.972222
48 SRP 0.682353 0.906667
49 G5P 0.680851 0.921053
50 25A 0.678161 0.971831
51 3OD 0.677778 0.945205
52 4AD 0.670455 0.92
53 G3A 0.670213 0.921053
54 00A 0.662921 0.883117
55 RBY 0.662651 0.932432
56 ADP PO3 0.662651 0.943662
57 ADV 0.662651 0.932432
58 BIS 0.659341 0.933333
59 8QN 0.659091 0.931507
60 5SV 0.659091 0.848101
61 OOB 0.659091 0.931507
62 GTA 0.65625 0.886076
63 UP5 0.653061 0.92
64 AMO 0.651685 0.932432
65 PAJ 0.651685 0.884615
66 2A5 0.650602 0.918919
67 MAP 0.647727 0.945946
68 3AT 0.647059 0.971831
69 AHX 0.644444 0.896104
70 DLL 0.644444 0.931507
71 ATR 0.642857 0.971429
72 PAP 0.642857 0.985714
73 PTJ 0.641304 0.896104
74 7D3 0.6375 0.905405
75 3UK 0.637363 0.918919
76 SON 0.634146 0.932432
77 A4P 0.633663 0.843373
78 ALF ADP 0.632184 0.87013
79 ADP ALF 0.632184 0.87013
80 PR8 0.630435 0.85
81 WAQ 0.630435 0.883117
82 LAD 0.630435 0.860759
83 B5V 0.630435 0.906667
84 AFH 0.628866 0.884615
85 LMS 0.628205 0.82716
86 GAP 0.627907 0.893333
87 DTP 0.627907 0.905405
88 VO4 ADP 0.625 0.931507
89 ADP VO4 0.625 0.931507
90 TXA 0.623656 0.932432
91 ME8 0.623656 0.839506
92 1ZZ 0.623656 0.839506
93 NB8 0.623656 0.896104
94 FYA 0.623656 0.905405
95 DQV 0.622449 0.958333
96 T5A 0.621359 0.841463
97 ADN 0.619718 0.84507
98 RAB 0.619718 0.84507
99 XYA 0.619718 0.84507
100 DAL AMP 0.611111 0.905405
101 9SN 0.610526 0.871795
102 48N 0.61 0.896104
103 AP0 0.607843 0.896104
104 9ZD 0.604396 0.907895
105 9ZA 0.604396 0.907895
106 FA5 0.604167 0.906667
107 B5M 0.604167 0.894737
108 YAP 0.604167 0.894737
109 B5Y 0.604167 0.894737
110 NAI 0.60396 0.907895
111 6V0 0.60396 0.896104
112 TXD 0.60396 0.907895
113 DND 0.60396 0.932432
114 NXX 0.60396 0.932432
115 NAX 0.60396 0.873418
116 ADP BMA 0.602151 0.918919
117 A2R 0.6 0.985915
118 OMR 0.598039 0.851852
119 TXE 0.598039 0.907895
120 XAH 0.597938 0.839506
121 7DT 0.593023 0.985714
122 AOC 0.592593 0.821918
123 4UV 0.591837 0.894737
124 DDS 0.590909 0.878378
125 139 0.590476 0.873418
126 CNA 0.584906 0.932432
127 6AD 0.58427 0.909091
128 5AS 0.583333 0.77907
129 5N5 0.581081 0.819444
130 GA7 0.58 0.906667
131 4UU 0.58 0.894737
132 4TC 0.576923 0.896104
133 ADJ 0.575472 0.851852
134 5CD 0.573333 0.805556
135 A4D 0.573333 0.819444
136 RGT 0.571429 0.958904
137 A3P 0.571429 0.971429
138 7D5 0.56962 0.878378
139 LAQ 0.568627 0.839506
140 F2R 0.564815 0.864198
141 80F 0.563636 0.841463
142 YLP 0.563107 0.819277
143 A A 0.5625 0.944444
144 UPA 0.561905 0.907895
145 AV2 0.56044 0.917808
146 COD 0.559633 0.811765
147 4UW 0.557692 0.860759
148 JB6 0.556701 0.883117
149 3AM 0.555556 0.929577
150 ATP A A A 0.555556 0.930556
151 A2P 0.552941 0.957143
152 TYM 0.552381 0.906667
153 NA7 0.552083 0.958904
154 EP4 0.551282 0.753247
155 MYR AMP 0.55102 0.817073
156 PPS 0.549451 0.873418
157 YLC 0.54717 0.839506
158 YLB 0.54717 0.819277
159 NAD 0.545455 0.931507
160 DAT 0.545455 0.905405
161 TYR AMP 0.544554 0.87013
162 G5A 0.544444 0.77907
163 M2T 0.544304 0.734177
164 DTA 0.544304 0.786667
165 3DH 0.54321 0.773333
166 128 0.542857 0.776471
167 AHZ 0.538462 0.817073
168 GTP 0.537634 0.92
169 SSA 0.537634 0.8
170 MTA 0.5375 0.773333
171 IOT 0.537037 0.831325
172 A3D 0.535714 0.918919
173 ARG AMP 0.533981 0.829268
174 7MD 0.533981 0.8625
175 AR6 AR6 0.533981 0.917808
176 YLA 0.53211 0.819277
177 AMP DBH 0.529412 0.893333
178 IMO 0.529412 0.929577
179 TAD 0.528846 0.884615
180 AYB 0.527273 0.809524
181 A5A 0.526882 0.807229
182 HDV 0.526882 0.893333
183 TSB 0.526316 0.819277
184 EAD 0.525424 0.873418
185 2AM 0.52439 0.943662
186 6RE 0.52381 0.759494
187 7DD 0.522727 0.985714
188 V3L 0.521739 0.971831
189 AVV 0.520833 0.896104
190 BTX 0.517857 0.841463
191 NAE 0.517241 0.894737
192 52H 0.515789 0.77907
193 54H 0.515789 0.788235
194 VMS 0.515789 0.788235
195 NSS 0.515464 0.8
196 BT5 0.513274 0.831325
197 NAQ 0.512821 0.871795
198 ZAS 0.511905 0.766234
199 J7C 0.511628 0.769231
200 A3N 0.511628 0.786667
201 5X8 0.511111 0.763158
202 53H 0.510417 0.77907
203 8X1 0.510417 0.752809
204 5CA 0.510417 0.8
205 NVA LMS 0.510204 0.752809
206 ARU 0.510204 0.860759
207 AF3 ADP 3PG 0.509259 0.8375
208 ZID 0.508475 0.918919
209 P1H 0.508197 0.851852
210 OVE 0.505882 0.905405
211 S4M 0.505747 0.666667
212 LEU LMS 0.50505 0.752809
213 LPA AMP 0.504673 0.817073
214 7MC 0.504587 0.841463
215 DZD 0.5 0.884615
216 FB0 0.5 0.804598
217 MAO 0.5 0.759036
218 DSZ 0.5 0.8
219 LSS 0.5 0.761364
220 DSH 0.5 0.725
221 P5A 0.5 0.744444
222 NDE 0.495935 0.932432
223 N0B 0.495798 0.819277
224 M24 0.495726 0.85
225 YLY 0.495726 0.809524
226 NJP 0.495575 0.945946
227 9K8 0.49505 0.714286
228 MGP 0.494737 0.884615
229 6C6 0.494624 0.881579
230 NAJ PZO 0.491379 0.848101
231 0WD 0.491228 0.921053
232 6G0 0.489583 0.884615
233 GJV 0.488636 0.75
234 6FA 0.488189 0.841463
235 5AD 0.486842 0.746479
236 KAA 0.485149 0.752809
237 GSU 0.485149 0.77907
238 71V 0.483146 0.907895
239 NEC 0.482759 0.746667
240 A3G 0.482759 0.8
241 ODP 0.482456 0.909091
242 FAS 0.48062 0.851852
243 FAD 0.48062 0.851852
244 7D7 0.480519 0.743243
245 FDA 0.480315 0.833333
246 N6P 0.48 0.915493
247 2SA 0.479167 0.932432
248 GP3 0.478723 0.921053
249 4TA 0.478261 0.807229
250 SFG 0.478261 0.75
251 G A A A 0.478261 0.871795
252 AMP NAD 0.478261 0.905405
253 NPW 0.477876 0.886076
254 NDP 0.477876 0.921053
255 NDC 0.47619 0.871795
256 YSA 0.47619 0.77907
257 NAJ PYZ 0.475 0.807229
258 MGO 0.474227 0.860759
259 GDP 0.473684 0.92
260 NZQ 0.473684 0.909091
261 TXP 0.473684 0.921053
262 6IA 0.473684 0.8375
263 A7D 0.472527 0.776316
264 SFD 0.469231 0.734043
265 A5D 0.468085 0.786667
266 SA8 0.468085 0.707317
267 ZDA 0.468085 0.864865
268 12D 0.46789 0.785714
269 PGS 0.467391 0.883117
270 MHZ 0.467391 0.697674
271 8PZ 0.466667 0.8
272 62F 0.466165 0.8625
273 DA 0.465909 0.878378
274 D5M 0.465909 0.878378
275 GGZ 0.464646 0.825
276 SAH 0.463158 0.74359
277 SAI 0.463158 0.734177
278 FAY 0.462687 0.8625
279 Y3J 0.4625 0.726027
280 PO4 PO4 A A A A PO4 0.460784 0.902778
281 AAM 0.460674 0.971429
282 RFL 0.459259 0.821429
283 SMM 0.459184 0.686047
284 HF7 0.459184 0.893333
285 AMZ 0.458824 0.916667
286 C2R 0.458824 0.90411
287 SAM 0.458333 0.690476
288 A3S 0.456522 0.810811
289 FNK 0.455224 0.804598
290 U A 0.453782 0.907895
291 7C5 0.453704 0.818182
292 EEM 0.453608 0.690476
293 AAT 0.453608 0.707317
294 XNP 0.452991 0.873418
295 A G 0.452991 0.883117
296 PRT 0.45283 0.931507
297 AIR 0.451219 0.901408
298 62X 0.45098 0.666667
299 DCA 0.45 0.823529
300 ETB 0.45 0.833333
301 GSP 0.45 0.873418
302 U A G G 0.449153 0.883117
303 NIA 0.448276 0.822785
304 A3T 0.446809 0.821918
305 A A A 0.446602 0.905405
306 K15 0.446602 0.682353
307 PUA 0.446281 0.884615
308 6K6 0.445545 0.930556
309 GEK 0.445545 0.7375
310 4YB 0.445455 0.761364
311 S7M 0.444444 0.690476
312 Z5A 0.443548 0.77907
313 1DG 0.443548 0.921053
314 DG1 0.443548 0.921053
315 0T1 0.442623 0.823529
316 COA 0.442623 0.823529
317 WSA 0.442478 0.788235
318 8BR 0.43956 0.906667
319 8Q2 0.438596 0.772727
320 101 0.438202 0.878378
321 IDP 0.4375 0.918919
322 NVA 2AD 0.4375 0.759494
323 9JJ 0.435714 0.8625
324 NAP 0.435484 0.945205
325 APU 0.434783 0.894737
326 A U 0.434783 0.87013
327 7RP 0.433333 0.928571
328 A6D 0.432692 0.722892
329 AMX 0.432 0.833333
330 J7V 0.432 0.833333
331 TAP 0.432 0.907895
332 COS 0.432 0.804598
333 CAO 0.432 0.795455
334 30N 0.432 0.752688
335 V1N 0.431193 0.917808
336 649 0.429825 0.744444
337 P5F 0.429577 0.823529
338 NA0 0.428571 0.932432
339 SCO 0.428571 0.823529
340 CMX 0.428571 0.823529
341 7RA 0.428571 0.957747
342 0UM 0.427184 0.698795
343 GAV 0.427184 0.884615
344 QQY 0.426966 0.815789
345 1RB 0.426966 0.885714
346 ACK 0.426966 0.861111
347 G1R 0.425743 0.907895
348 GCP 0.425743 0.896104
349 FAM 0.425197 0.804598
350 FCX 0.425197 0.795455
351 ACO 0.425197 0.795455
352 GNH 0.424242 0.907895
353 F2N 0.423611 0.813953
354 GKE 0.422018 0.884615
355 GDD 0.422018 0.884615
356 GDC 0.422018 0.884615
357 HAX 0.421875 0.804598
358 3AD 0.421687 0.805556
359 9GM 0.421569 0.896104
360 GNP 0.421569 0.896104
361 FA9 0.42069 0.864198
362 TM1 0.420561 0.77381
363 KB1 0.420561 0.698795
364 H6Y 0.42 0.945205
365 2MC 0.419847 0.769231
366 3KK 0.418605 0.804598
367 FYN 0.418605 0.823529
368 S8M 0.417476 0.759494
369 7L1 0.417323 0.795455
370 2VA 0.416667 0.8
371 26A 0.416667 0.763158
372 NHD 0.416667 0.905405
373 QQX 0.41573 0.805195
374 CA6 0.415385 0.729167
375 OXK 0.415385 0.804598
376 COK 0.415385 0.804598
377 SOP 0.415385 0.804598
378 MCD 0.415385 0.804598
379 YE1 0.413534 0.813953
380 RMB 0.413043 0.873239
381 FAI 0.413043 0.916667
382 AS 0.413043 0.833333
383 CO6 0.412214 0.804598
384 1VU 0.412214 0.795455
385 CMC 0.412214 0.804598
386 NMX 0.412214 0.76087
387 SXZ 0.411215 0.710843
388 ANZ 0.410714 0.8
389 SCA 0.410448 0.804598
390 CAJ 0.409091 0.804598
391 SCD 0.409091 0.823529
392 EO7 0.408602 0.788235
393 D3Y 0.407767 0.789474
394 CC5 0.407407 0.816901
395 KH3 0.40708 0.674419
396 A C A C 0.406504 0.848101
397 SLU 0.406504 0.770115
398 G 0.40625 0.906667
399 5GP 0.40625 0.906667
400 A1S 0.406015 0.804598
401 IVC 0.406015 0.813953
402 MLC 0.406015 0.804598
403 3HC 0.406015 0.813953
404 1HE 0.406015 0.786517
405 BCO 0.406015 0.804598
406 GTG 0.405405 0.886076
407 NMN AMP PO4 0.404959 0.87013
408 3D1 0.404762 0.773333
409 3L1 0.404762 0.773333
410 2BA 0.404255 0.915493
411 CMP 0.404255 0.901408
412 VRT 0.40404 0.769231
413 SO8 0.40404 0.789474
414 MCA 0.402985 0.795455
415 COO 0.402985 0.804598
416 CAA 0.402985 0.813953
417 3NZ 0.401869 0.782051
418 G2R 0.401869 0.884615
419 ZZB 0.4 0.77381
420 2FA 0.4 0.813333
421 MC4 0.4 0.76087
422 2CP 0.4 0.795455
Ligand no: 3; 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
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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