-->
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: 202
No: Ligand ECFP6 Tc MDL keys Tc
1 ITT 1 1
2 ATP 0.730769 0.943662
3 HEJ 0.730769 0.943662
4 5FA 0.721519 0.943662
5 AQP 0.721519 0.943662
6 AP5 0.670886 0.916667
7 B4P 0.670886 0.916667
8 BA3 0.658228 0.916667
9 ADP 0.65 0.943662
10 A2D 0.632911 0.916667
11 SAP 0.630952 0.893333
12 AGS 0.630952 0.893333
13 25L 0.623656 0.930556
14 6YZ 0.613636 0.917808
15 HFD 0.604651 0.893333
16 AT4 0.583333 0.905405
17 AN2 0.583333 0.930556
18 APR 0.581395 0.916667
19 AR6 0.581395 0.916667
20 ACQ 0.579545 0.917808
21 ANP 0.579545 0.917808
22 T99 0.579545 0.905405
23 TAT 0.579545 0.905405
24 M33 0.576471 0.90411
25 AD9 0.574713 0.917808
26 ACP 0.569767 0.917808
27 A22 0.565217 0.930556
28 AMP 0.555556 0.915493
29 A 0.555556 0.915493
30 IMO 0.554217 0.985294
31 ADQ 0.553191 0.891892
32 A3R 0.553191 0.857143
33 ADX 0.54023 0.825
34 CA0 0.54023 0.891892
35 NHD 0.536364 0.90411
36 50T 0.534091 0.90411
37 ATF 0.532609 0.905405
38 RGT 0.53 0.931507
39 7DT 0.52809 0.929577
40 PRX 0.52809 0.842105
41 APC 0.52809 0.905405
42 7D4 0.522727 0.853333
43 A1R 0.520833 0.857143
44 ABM 0.517647 0.864865
45 SRA 0.511905 0.866667
46 GTP 0.510638 0.868421
47 25A 0.510417 0.916667
48 OAD 0.510204 0.891892
49 9X8 0.510204 0.868421
50 AFH 0.509615 0.835443
51 G5P 0.509615 0.87013
52 A12 0.505747 0.905405
53 AP2 0.505747 0.905405
54 AU1 0.505618 0.917808
55 5AL 0.505376 0.878378
56 6AD 0.505376 0.858974
57 ARU 0.5 0.858974
58 G3A 0.5 0.87013
59 N6P 0.5 0.942029
60 3OD 0.5 0.891892
61 6C6 0.5 0.855263
62 SRP 0.494737 0.855263
63 UP5 0.490741 0.868421
64 GTA 0.490566 0.8375
65 4AD 0.489796 0.868421
66 BIS 0.485149 0.881579
67 00A 0.484848 0.833333
68 DLL 0.484848 0.878378
69 MAP 0.484536 0.893333
70 2SA 0.484211 0.905405
71 OOB 0.479592 0.878378
72 5SV 0.479592 0.8
73 8QN 0.479592 0.878378
74 6IA 0.478723 0.8125
75 A4P 0.477477 0.797619
76 B5V 0.475248 0.88
77 WAQ 0.475248 0.833333
78 PAJ 0.474747 0.835443
79 AMO 0.474747 0.88
80 RBY 0.473118 0.88
81 ATR 0.473118 0.915493
82 ADP PO3 0.473118 0.888889
83 PAP 0.473118 0.929577
84 ADV 0.473118 0.88
85 PGS 0.472527 0.881579
86 B5Y 0.471154 0.868421
87 PTJ 0.470588 0.846154
88 1ZZ 0.470588 0.792683
89 AHX 0.47 0.846154
90 T5A 0.469027 0.795181
91 MGP 0.46875 0.835443
92 3UK 0.465347 0.866667
93 6K6 0.464646 0.902778
94 6G0 0.463918 0.835443
95 NAX 0.463636 0.825
96 TXD 0.463636 0.857143
97 DTP 0.463158 0.853333
98 3AT 0.463158 0.916667
99 DQV 0.462963 0.90411
100 2A5 0.462366 0.866667
101 4UV 0.462264 0.844156
102 9SN 0.461538 0.822785
103 7DD 0.461538 0.929577
104 LAD 0.460784 0.8125
105 PR8 0.460784 0.802469
106 OMR 0.459459 0.804878
107 IDP 0.457447 0.891892
108 YAP 0.457143 0.868421
109 PRT 0.457143 0.90411
110 B5M 0.457143 0.868421
111 TXA 0.456311 0.88
112 ME8 0.456311 0.792683
113 NB8 0.456311 0.846154
114 FYA 0.456311 0.853333
115 139 0.45614 0.825
116 71V 0.455556 0.857143
117 AP0 0.455357 0.846154
118 48N 0.454545 0.846154
119 4UU 0.453704 0.844156
120 ADP ALF 0.453608 0.820513
121 HDV 0.453608 0.842105
122 ALF ADP 0.453608 0.820513
123 GP3 0.452632 0.87013
124 ADP BMA 0.45098 0.866667
125 NXX 0.45045 0.88
126 NAI 0.45045 0.857143
127 DND 0.45045 0.88
128 6V0 0.45045 0.846154
129 AVV 0.45 0.846154
130 ADP VO4 0.44898 0.878378
131 MGO 0.44898 0.835443
132 VO4 ADP 0.44898 0.878378
133 GDP 0.447917 0.868421
134 GAP 0.447917 0.842105
135 TXE 0.446429 0.857143
136 SON 0.445652 0.88
137 A2R 0.444444 0.930556
138 7D3 0.444444 0.853333
139 FA5 0.443396 0.855263
140 GA7 0.440367 0.855263
141 GSP 0.44 0.825
142 DAL AMP 0.44 0.853333
143 CNA 0.439655 0.88
144 XAH 0.439252 0.792683
145 7RP 0.438202 0.955882
146 9ZA 0.435644 0.857143
147 9ZD 0.435644 0.857143
148 DDS 0.43299 0.826667
149 LAQ 0.432432 0.792683
150 LMS 0.431818 0.780488
151 1RB 0.431818 0.911765
152 ADJ 0.431034 0.804878
153 NDO 0.430894 0.917808
154 4TC 0.429825 0.846154
155 UPA 0.429825 0.857143
156 80F 0.425 0.795181
157 4UW 0.424779 0.8125
158 F2R 0.423729 0.817073
159 AIR 0.421687 0.847222
160 COD 0.420168 0.767442
161 A A 0.419048 0.890411
162 P2P 0.417582 0.956522
163 AAM 0.417582 0.915493
164 RMB 0.417582 0.898551
165 YLC 0.417391 0.792683
166 ATP A A A 0.416667 0.876712
167 YLP 0.415929 0.77381
168 C2R 0.413793 0.851351
169 AMZ 0.413793 0.863014
170 GKE 0.412844 0.835443
171 GDD 0.412844 0.835443
172 GDC 0.412844 0.835443
173 GNP 0.411765 0.846154
174 9GM 0.411765 0.846154
175 MYR AMP 0.411215 0.771084
176 RBZ 0.411111 0.873239
177 R5I 0.41 0.866667
178 R7I 0.41 0.866667
179 NA7 0.409524 0.905405
180 EAD 0.409449 0.825
181 TYR AMP 0.409091 0.844156
182 TYM 0.408696 0.855263
183 A3P 0.408602 0.915493
184 NAD 0.408333 0.878378
185 XYA 0.407407 0.791667
186 ADN 0.407407 0.791667
187 RAB 0.407407 0.791667
188 AOC 0.406593 0.77027
189 YLB 0.405172 0.77381
190 26A 0.404762 0.76
191 NIA 0.404494 0.775
192 5AS 0.404255 0.735632
193 GAV 0.403846 0.835443
194 7RA 0.402174 0.902778
195 FAI 0.402174 0.863014
196 JLN 0.402174 0.863014
197 G1R 0.401961 0.857143
198 JB6 0.401869 0.833333
199 A3D 0.401639 0.866667
200 PPS 0.4 0.825
201 128 0.4 0.732558
202 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 with APoc: 31
This union binding pocket(no: 1) in the query (biounit: 2q16.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 3LQV ADE None
2 1P0Z FLC None
3 1S9A BEZ 1.82648
4 5IN3 G1P 2.73973
5 5GOP FRU 2.73973
6 3T64 DU3 2.76243
7 4RL4 PPV 2.83019
8 6B2W AG2 3.19635
9 2IW3 ADP 3.19635
10 1WPQ 13P 4.10959
11 1XFF GLU 4.10959
12 4P5Y NGA 4.19162
13 4RDN 6MD 4.19162
14 5WHT SIA GAL GLC 4.34783
15 5YSQ INS 4.56621
16 2HJ9 AI2 5.02283
17 4AVV CD 5.88235
18 1I9Z 2IP 5.93607
19 3JU6 ARG 5.93607
20 5MB4 NAG 6.39269
21 5Y02 HBX 7.47664
22 4TQK NAG 7.76256
23 1H74 ILE 7.77027
24 6F9G PUT 8.21918
25 6FU4 HSM 9.58904
26 6HT0 GQ8 9.67742
27 1LTT GAL BGC 17.0732
28 5Y1G AKB 17.8082
29 1Q8A HCS 26.9406
30 3BOF HCS 26.9406
31 2MJP ANP 46.6321
Pocket No.: 2; Query (leader) PDB : 2Q16; Ligand: ITT; Similar sites found with APoc: 21
This union binding pocket(no: 2) in the query (biounit: 2q16.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 4G0P U5P None
2 2QES ADE None
3 5X20 AOT 1.82648
4 1SW1 PBE 2.28311
5 2AJH MET 2.55102
6 1TE2 PGA 3.19635
7 2HUI GLV 3.65297
8 5N26 CPT 4.3956
9 5L6G XYP 4.56621
10 4LO2 GAL BGC 5.02283
11 2Z48 A2G 5.02283
12 4K91 SIN 5.02283
13 1L7N ALF 5.21327
14 2WR9 MAN MAN 7.03125
15 1P72 THM 7.30594
16 6FOF LAT 7.65306
17 1L5Y BEF 8.3871
18 1UQX MMA 10.6195
19 4PZ6 GMP 11.8721
20 1P19 IMP 12.7854
21 2DW7 SRT 14.1553
APoc FAQ
Feedback