Receptor
PDB id Resolution Class Description Source Keywords
2Q16 1.95 Å EC: 3.6.1.19 STRUCTURE OF THE E. COLI INOSINE TRIPHOSPHATE PYROPHOSPHATAS COMPLEX WITH ITP ESCHERICHIA COLI ITP PYROPHOSPHATASE X-RAY STRUCTURE ENZYME MECHANISM SUBSTRAHYDROLASE
Ref.: MOLECULAR BASIS OF THE ANTIMUTAGENIC ACTIVITY OF TH HOUSE-CLEANING INOSINE TRIPHOSPHATE PYROPHOSPHATASE FROM ESCHERICHIA COLI. J.MOL.BIOL. V. 374 1091 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:200;
B:200;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
ITT A:6246;
B:203;
Valid;
Valid;
none;
none;
submit data
508.166 C10 H15 N4 O14 P3 c1nc2...
NA A:201;
A:202;
A:203;
B:201;
B:202;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
SO4 A:6245;
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
2Q16 1.95 Å EC: 3.6.1.19 STRUCTURE OF THE E. COLI INOSINE TRIPHOSPHATE PYROPHOSPHATAS COMPLEX WITH ITP ESCHERICHIA COLI ITP PYROPHOSPHATASE X-RAY STRUCTURE ENZYME MECHANISM SUBSTRAHYDROLASE
Ref.: MOLECULAR BASIS OF THE ANTIMUTAGENIC ACTIVITY OF TH HOUSE-CLEANING INOSINE TRIPHOSPHATE PYROPHOSPHATASE FROM ESCHERICHIA COLI. J.MOL.BIOL. V. 374 1091 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2Q16 - ITT C10 H15 N4 O14 P3 c1nc2c(c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2Q16 - ITT C10 H15 N4 O14 P3 c1nc2c(c(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2Q16 - ITT C10 H15 N4 O14 P3 c1nc2c(c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ITT; Similar ligands found: 186
No: Ligand ECFP6 Tc MDL keys Tc
1 ITT 1 1
2 ATP 0.730769 0.943662
3 AQP 0.721519 0.943662
4 5FA 0.721519 0.943662
5 B4P 0.670886 0.916667
6 AP5 0.670886 0.916667
7 BA3 0.658228 0.916667
8 ADP 0.65 0.943662
9 A2D 0.632911 0.916667
10 AGS 0.630952 0.893333
11 SAP 0.630952 0.893333
12 25L 0.623656 0.930556
13 AN2 0.583333 0.930556
14 AR6 0.581395 0.916667
15 APR 0.581395 0.916667
16 TAT 0.579545 0.905405
17 ANP 0.579545 0.917808
18 ACQ 0.579545 0.917808
19 M33 0.576471 0.90411
20 AD9 0.574713 0.917808
21 ACP 0.569767 0.917808
22 A22 0.565217 0.930556
23 A 0.555556 0.915493
24 AMP 0.555556 0.915493
25 IMO 0.554217 0.985294
26 ADQ 0.553191 0.891892
27 CA0 0.54023 0.891892
28 ADX 0.54023 0.825
29 NHD 0.536364 0.90411
30 50T 0.534091 0.90411
31 ATF 0.532609 0.905405
32 RGT 0.53 0.931507
33 7DT 0.52809 0.929577
34 APC 0.52809 0.905405
35 PRX 0.52809 0.842105
36 7D4 0.522727 0.853333
37 A1R 0.520833 0.857143
38 ABM 0.517647 0.864865
39 SRA 0.511905 0.866667
40 GTP 0.510638 0.868421
41 25A 0.510417 0.916667
42 OAD 0.510204 0.891892
43 AFH 0.509615 0.835443
44 G5P 0.509615 0.87013
45 AMP MG 0.505882 0.84
46 AP2 0.505747 0.905405
47 A12 0.505747 0.905405
48 AU1 0.505618 0.917808
49 6AD 0.505376 0.858974
50 5AL 0.505376 0.878378
51 N6P 0.5 0.942029
52 3OD 0.5 0.891892
53 6C6 0.5 0.855263
54 G3A 0.5 0.87013
55 ARU 0.5 0.858974
56 SRP 0.494737 0.855263
57 UP5 0.490741 0.868421
58 GTA 0.490566 0.8375
59 4AD 0.489796 0.868421
60 ADP MG 0.488889 0.853333
61 BIS 0.485149 0.881579
62 00A 0.484848 0.833333
63 DLL 0.484848 0.878378
64 MAP 0.484536 0.893333
65 2SA 0.484211 0.905405
66 BEF ADP 0.483516 0.831169
67 ADP BEF 0.483516 0.831169
68 5SV 0.479592 0.8
69 8QN 0.479592 0.878378
70 OOB 0.479592 0.878378
71 6IA 0.478723 0.8125
72 A4P 0.477477 0.797619
73 WAQ 0.475248 0.833333
74 PAJ 0.474747 0.835443
75 AMO 0.474747 0.88
76 ADV 0.473118 0.88
77 ATR 0.473118 0.915493
78 RBY 0.473118 0.88
79 PAP 0.473118 0.929577
80 ADP PO3 0.473118 0.888889
81 PGS 0.472527 0.881579
82 PTJ 0.470588 0.846154
83 1ZZ 0.470588 0.792683
84 AHX 0.47 0.846154
85 T5A 0.469027 0.795181
86 MGP 0.46875 0.835443
87 ATP MG 0.468085 0.853333
88 3UK 0.465347 0.866667
89 6K6 0.464646 0.902778
90 6G0 0.463918 0.835443
91 NAX 0.463636 0.825
92 TXD 0.463636 0.857143
93 3AT 0.463158 0.916667
94 DTP 0.463158 0.853333
95 2A5 0.462366 0.866667
96 4UV 0.462264 0.844156
97 7DD 0.461538 0.929577
98 9SN 0.461538 0.822785
99 PR8 0.460784 0.802469
100 LAD 0.460784 0.8125
101 OMR 0.459459 0.804878
102 IDP 0.457447 0.891892
103 YAP 0.457143 0.868421
104 ME8 0.456311 0.792683
105 FYA 0.456311 0.853333
106 TXA 0.456311 0.88
107 NB8 0.456311 0.846154
108 139 0.45614 0.825
109 71V 0.455556 0.857143
110 AP0 0.455357 0.846154
111 48N 0.454545 0.846154
112 4UU 0.453704 0.844156
113 ALF ADP 0.453608 0.820513
114 ADP ALF 0.453608 0.820513
115 GP3 0.452632 0.87013
116 ADP BMA 0.45098 0.866667
117 NXX 0.45045 0.88
118 6V0 0.45045 0.846154
119 NAI 0.45045 0.857143
120 DND 0.45045 0.88
121 AVV 0.45 0.846154
122 MGO 0.44898 0.835443
123 VO4 ADP 0.44898 0.878378
124 ANP MG 0.44898 0.844156
125 ADP VO4 0.44898 0.878378
126 GAP 0.447917 0.842105
127 GDP 0.447917 0.868421
128 TXE 0.446429 0.857143
129 SON 0.445652 0.88
130 7D3 0.444444 0.853333
131 A2R 0.444444 0.930556
132 FA5 0.443396 0.855263
133 GSP 0.44 0.825
134 CNA 0.439655 0.88
135 XAH 0.439252 0.792683
136 7RP 0.438202 0.955882
137 DDS 0.43299 0.826667
138 LAQ 0.432432 0.792683
139 1RB 0.431818 0.911765
140 ADJ 0.431034 0.804878
141 NDO 0.430894 0.917808
142 UPA 0.429825 0.857143
143 4TC 0.429825 0.846154
144 DAL AMP 0.425743 0.853333
145 4UW 0.424779 0.8125
146 AIR 0.421687 0.847222
147 COD 0.420168 0.767442
148 A A 0.419048 0.890411
149 AAM 0.417582 0.915493
150 RMB 0.417582 0.898551
151 P2P 0.417582 0.956522
152 YLC 0.417391 0.792683
153 ATP A A A 0.416667 0.876712
154 YLP 0.415929 0.77381
155 AMZ 0.413793 0.863014
156 C2R 0.413793 0.851351
157 GDC 0.412844 0.835443
158 GDD 0.412844 0.835443
159 GKE 0.412844 0.835443
160 GNP 0.411765 0.846154
161 MYR AMP 0.411215 0.771084
162 RBZ 0.411111 0.873239
163 NA7 0.409524 0.905405
164 EAD 0.409449 0.825
165 TYM 0.408696 0.855263
166 A3P 0.408602 0.915493
167 NAD 0.408333 0.878378
168 XYA 0.407407 0.791667
169 RAB 0.407407 0.791667
170 ADN 0.407407 0.791667
171 AOC 0.406593 0.77027
172 YLB 0.405172 0.77381
173 26A 0.404762 0.76
174 NIA 0.404494 0.775
175 5AS 0.404255 0.735632
176 GAV 0.403846 0.835443
177 JLN 0.402174 0.863014
178 7RA 0.402174 0.902778
179 FAI 0.402174 0.863014
180 G1R 0.401961 0.857143
181 JB6 0.401869 0.833333
182 A3D 0.401639 0.866667
183 128 0.4 0.732558
184 PPS 0.4 0.825
185 TYR AMP 0.4 0.855263
186 GNH 0.4 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Q16; Ligand: ITT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2q16.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2Q16; Ligand: ITT; Similar sites found: 9
This union binding pocket(no: 2) in the query (biounit: 2q16.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2QES ADE 0.03402 0.40374 None
2 4RL4 PPV 0.0007622 0.49627 2.83019
3 1TE2 PGA 0.03385 0.40306 3.19635
4 4LO2 GAL BGC 0.01291 0.41738 5.02283
5 4K91 SIN 0.03169 0.40272 5.02283
6 1L5Y BEF 0.004144 0.44517 8.3871
7 2DW7 SRT 0.02499 0.40134 14.1553
8 3WMX THR 0.02234 0.41035 17.3516
9 2MJP ANP 0.000001396 0.47213 46.6321
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