Receptor
PDB id Resolution Class Description Source Keywords
1I0B 1.3 Å EC: 3.1.8.1 HIGH RESOLUTION STRUCTURE OF THE MANGANESE-CONTAINING PHOSPHOTRIESTERASE FROM PSEUDOMONAS DIMINUTA BREVUNDIMONAS DIMINUTA PTE HYDROLASE MANGANESE
Ref.: HIGH RESOLUTION X-RAY STRUCTURES OF DIFFERENT METAL-SUBSTITUTED FORMS OF PHOSPHOTRIESTERASE FROM PSEUDOMONAS DIMINUTA. BIOCHEMISTRY V. 40 2712 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:408;
A:410;
A:411;
A:412;
A:413;
A:417;
A:419;
A:420;
A:424;
A:427;
A:430;
A:432;
B:407;
B:409;
B:414;
B:415;
B:416;
B:418;
B:421;
B:422;
B:423;
B:425;
B:426;
B:428;
B:429;
B:431;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
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
62.068 C2 H6 O2 C(CO)...
FMT A:369;
B:369;
Invalid;
Invalid;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
MN A:401;
A:402;
B:401;
B:402;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
NA A:405;
B:406;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
PEL A:434;
B:433;
Valid;
Valid;
none;
none;
submit data
122.164 C8 H10 O c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1I0B 1.3 Å EC: 3.1.8.1 HIGH RESOLUTION STRUCTURE OF THE MANGANESE-CONTAINING PHOSPHOTRIESTERASE FROM PSEUDOMONAS DIMINUTA BREVUNDIMONAS DIMINUTA PTE HYDROLASE MANGANESE
Ref.: HIGH RESOLUTION X-RAY STRUCTURES OF DIFFERENT METAL-SUBSTITUTED FORMS OF PHOSPHOTRIESTERASE FROM PSEUDOMONAS DIMINUTA. BIOCHEMISTRY V. 40 2712 2001
Members (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2R1K - DPF C4 H11 O4 P CCOP(=O)(O....
2 1EZ2 - DII C7 H17 O3 P CC(C)OP(=O....
3 1JGM - PEL C8 H10 O c1ccc(cc1)....
4 2D2H - TZZ C3 H9 O4 P COP(=O)(OC....
5 3C86 - DPJ C4 H11 O3 P S CCOP(=S)(O....
6 1EYW - TEN C6 H15 O4 P CCOP(=O)(O....
7 3OOD - EPL C11 H17 O5 P CCOP(=O)(O....
8 3E3H - EBP C12 H19 O3 P CCOP(=O)(C....
9 3URQ - QMP C7 H15 O3 P CP(=O)(O)O....
10 3A3W - EPL C11 H17 O5 P CCOP(=O)(O....
11 1I0B - PEL C8 H10 O c1ccc(cc1)....
12 1HZY - PEL C8 H10 O c1ccc(cc1)....
13 3CAK - DPF C4 H11 O4 P CCOP(=O)(O....
14 1DPM - EBP C12 H19 O3 P CCOP(=O)(C....
15 2R1P - DPJ C4 H11 O3 P S CCOP(=S)(O....
16 1P6C - EBP C12 H19 O3 P CCOP(=O)(C....
17 1I0D - PEL C8 H10 O c1ccc(cc1)....
18 3UR5 - DPF C4 H11 O4 P CCOP(=O)(O....
19 2R1M - DPF C4 H11 O4 P CCOP(=O)(O....
20 2D2G - DZZ C2 H7 O3 P S COP(=S)(O)....
21 1QW7 - EBP C12 H19 O3 P CCOP(=O)(C....
22 2R1N - EPL C11 H17 O5 P CCOP(=O)(O....
23 2R1L - DPJ C4 H11 O3 P S CCOP(=S)(O....
24 4NP7 - DPJ C4 H11 O3 P S CCOP(=S)(O....
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 2R1K - DPF C4 H11 O4 P CCOP(=O)(O....
2 1EZ2 - DII C7 H17 O3 P CC(C)OP(=O....
3 1JGM - PEL C8 H10 O c1ccc(cc1)....
4 2D2H - TZZ C3 H9 O4 P COP(=O)(OC....
5 3C86 - DPJ C4 H11 O3 P S CCOP(=S)(O....
6 1EYW - TEN C6 H15 O4 P CCOP(=O)(O....
7 3OOD - EPL C11 H17 O5 P CCOP(=O)(O....
8 3E3H - EBP C12 H19 O3 P CCOP(=O)(C....
9 3URQ - QMP C7 H15 O3 P CP(=O)(O)O....
10 3A3W - EPL C11 H17 O5 P CCOP(=O)(O....
11 1I0B - PEL C8 H10 O c1ccc(cc1)....
12 1HZY - PEL C8 H10 O c1ccc(cc1)....
13 3CAK - DPF C4 H11 O4 P CCOP(=O)(O....
14 1DPM - EBP C12 H19 O3 P CCOP(=O)(C....
15 2R1P - DPJ C4 H11 O3 P S CCOP(=S)(O....
16 1P6C - EBP C12 H19 O3 P CCOP(=O)(C....
17 1I0D - PEL C8 H10 O c1ccc(cc1)....
18 3UR5 - DPF C4 H11 O4 P CCOP(=O)(O....
19 2R1M - DPF C4 H11 O4 P CCOP(=O)(O....
20 2D2G - DZZ C2 H7 O3 P S COP(=S)(O)....
21 1QW7 - EBP C12 H19 O3 P CCOP(=O)(C....
22 2R1N - EPL C11 H17 O5 P CCOP(=O)(O....
23 2R1L - DPJ C4 H11 O3 P S CCOP(=S)(O....
24 4NP7 - DPJ C4 H11 O3 P S CCOP(=S)(O....
25 1PSC - EBP C12 H19 O3 P CCOP(=O)(C....
26 1P6B - EFS C2 H7 O4 P CCOP(=O)(O....
27 3URB - DPF C4 H11 O4 P CCOP(=O)(O....
28 3URN - QMP C7 H15 O3 P CP(=O)(O)O....
29 4E3T - HLN C16 H21 O3 P CCCCCCP(=O....
50% Homology Family (35)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2R1K - DPF C4 H11 O4 P CCOP(=O)(O....
2 1EZ2 - DII C7 H17 O3 P CC(C)OP(=O....
3 1JGM - PEL C8 H10 O c1ccc(cc1)....
4 2D2H - TZZ C3 H9 O4 P COP(=O)(OC....
5 3C86 - DPJ C4 H11 O3 P S CCOP(=S)(O....
6 1EYW - TEN C6 H15 O4 P CCOP(=O)(O....
7 3OOD - EPL C11 H17 O5 P CCOP(=O)(O....
8 3E3H - EBP C12 H19 O3 P CCOP(=O)(C....
9 3URQ - QMP C7 H15 O3 P CP(=O)(O)O....
10 3A3W - EPL C11 H17 O5 P CCOP(=O)(O....
11 1I0B - PEL C8 H10 O c1ccc(cc1)....
12 1HZY - PEL C8 H10 O c1ccc(cc1)....
13 3CAK - DPF C4 H11 O4 P CCOP(=O)(O....
14 1DPM - EBP C12 H19 O3 P CCOP(=O)(C....
15 2R1P - DPJ C4 H11 O3 P S CCOP(=S)(O....
16 1P6C - EBP C12 H19 O3 P CCOP(=O)(C....
17 1I0D - PEL C8 H10 O c1ccc(cc1)....
18 3UR5 - DPF C4 H11 O4 P CCOP(=O)(O....
19 2R1M - DPF C4 H11 O4 P CCOP(=O)(O....
20 2D2G - DZZ C2 H7 O3 P S COP(=S)(O)....
21 1QW7 - EBP C12 H19 O3 P CCOP(=O)(C....
22 2R1N - EPL C11 H17 O5 P CCOP(=O)(O....
23 2R1L - DPJ C4 H11 O3 P S CCOP(=S)(O....
24 4NP7 - DPJ C4 H11 O3 P S CCOP(=S)(O....
25 1PSC - EBP C12 H19 O3 P CCOP(=O)(C....
26 1P6B - EFS C2 H7 O4 P CCOP(=O)(O....
27 3URB - DPF C4 H11 O4 P CCOP(=O)(O....
28 3URN - QMP C7 H15 O3 P CP(=O)(O)O....
29 4RDY - 3M5 C14 H23 N O4 CCCCCCCC(=....
30 4RDZ - MYR C14 H28 O2 CCCCCCCCCC....
31 4E3T - HLN C16 H21 O3 P CCCCCCP(=O....
32 4H9X - HL4 C8 H13 N O3 CCCC(=O)N[....
33 4H9T - HL4 C8 H13 N O3 CCCC(=O)N[....
34 4KF1 - HT5 C14 H26 N O2 S CCCCCCCCCC....
35 2VC7 Ki = 432 uM HT5 C14 H26 N O2 S CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PEL; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 PEL 1 1
2 YRL 0.433333 0.65
3 4FA 0.419355 0.684211
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1I0B; Ligand: PEL; Similar sites found: 200
This union binding pocket(no: 1) in the query (biounit: 1i0b.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2RKN LP3 0.01038 0.4269 None
2 5AYV NAP 0.03093 0.40353 0.647249
3 4DXJ 0M9 0.007792 0.44792 0.903614
4 4DXJ IPE 0.008572 0.44792 0.903614
5 3KMZ EQO 0.006754 0.44269 1.12782
6 4JZX 476 0.007324 0.43354 1.20482
7 3GJ5 GDP 0.008228 0.40228 1.35747
8 3GJ3 GDP 0.008411 0.4002 1.35747
9 2A1L PCW 0.02211 0.42649 1.48148
10 3UR0 SVR 0.01982 0.43016 1.50602
11 5B4B LP5 0.03146 0.4088 1.6129
12 3ET1 ET1 0.01915 0.40621 1.71821
13 3SP6 IL2 0.01522 0.4059 1.75439
14 3KDU NKS 0.01508 0.42014 1.80505
15 2Z7I 742 0.04168 0.40717 1.80723
16 1UOU CMU 0.01156 0.40688 1.80723
17 3SUD SUE 0.01341 0.41143 1.97044
18 2ZCQ B65 0.01548 0.43865 2.04778
19 2EIX FAD 0.02106 0.42374 2.05761
20 4DV8 0LX 0.006081 0.42877 2.10843
21 2WCJ M21 0.04039 0.40385 2.12766
22 4B7P 9UN 0.02422 0.41711 2.17391
23 5T9E NAP 0.01654 0.40744 2.21402
24 1SR7 MOF 0.001241 0.50091 2.3166
25 4OAR 2S0 0.004192 0.45215 2.32558
26 1LOX RS7 0.001962 0.4593 2.40964
27 3WCA FPS 0.01026 0.4527 2.40964
28 3PE2 E1B 0.03669 0.41701 2.40964
29 1AZT GSP 0.01323 0.4151 2.40964
30 4WAS NAP 0.02973 0.40834 2.40964
31 4RHP PEF 0.006487 0.44176 2.55319
32 1FCH TYR GLN SER LYS LEU 0.002893 0.46976 2.71084
33 4KIB SAH 0.008172 0.44294 2.71084
34 1I8T FAD 0.01191 0.43125 2.71084
35 4PPF FLC 0.00155 0.42786 2.71084
36 4KCF AKM 0.01939 0.41728 2.71084
37 3VMF GTP 0.01181 0.41108 2.71084
38 1SVK ALF GDP 0.01461 0.40671 2.71084
39 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.02456 0.40529 2.71084
40 4CE5 PDG 0.006659 0.40427 2.71084
41 2VK4 TPP 0.02741 0.40353 2.71084
42 1YOK P6L 0.004701 0.46749 2.73438
43 1KPH SAH 0.002789 0.43648 2.78746
44 4CMF PXG 0.004652 0.41094 2.79503
45 3G08 FEE 0.0001684 0.56325 2.80702
46 1ZDU P3A 0.02374 0.4197 2.85714
47 2EVL GAL SPH EIC 0.01101 0.43543 2.87081
48 1EM6 CP4 0.01242 0.4525 3.01205
49 2WH8 II2 0.01525 0.42388 3.01205
50 5T8U LPA 0.01742 0.41401 3.01205
51 2VL8 CTS 0.02537 0.41161 3.01205
52 2VL8 UDP 0.02708 0.41161 3.01205
53 5U3F 7TS 0.02116 0.41091 3.01205
54 2OOR TXP 0.01518 0.40255 3.01205
55 2PX6 DH9 0.009687 0.41675 3.16456
56 3P8N L4T 0.01158 0.41484 3.22581
57 1GNI OLA 0.02135 0.48641 3.31325
58 1ZGA HMK 0.009096 0.41763 3.31325
59 2RH1 CAU 0.03831 0.40407 3.31325
60 4ETZ C2E 0.0194 0.40484 3.367
61 2KCE D16 0.03009 0.42237 3.40909
62 1DKF BMS 0.004525 0.45673 3.43348
63 1DKF OLA 0.01405 0.41202 3.43348
64 4POJ 2VP 0.02944 0.40565 3.4632
65 4P6X HCY 0.00886 0.42591 3.52941
66 4IEH 1E9 0.01077 0.44756 3.5503
67 3OV6 MK0 0.0005567 0.51923 3.61446
68 1RX0 2MC 0.003546 0.4358 3.61446
69 2E9L BGC 0.02497 0.42651 3.61446
70 1CZA ADP 0.006168 0.42367 3.61446
71 1U3D FAD 0.02624 0.40805 3.61446
72 1M2O GNP 0.02883 0.40975 3.68421
73 3TMK T5A 0.02579 0.41008 3.7037
74 4DE1 0J6 0.01501 0.41213 3.80228
75 4DDS 0J7 0.02477 0.40156 3.80228
76 3VHZ L2P GLC MAN SGA 0.01432 0.44269 3.81679
77 1FZQ GDP 0.007814 0.40419 3.8674
78 1IYE PGU 0.006656 0.41876 3.8835
79 3L9R L9R 0.00973 0.44956 3.88693
80 3L9R L9Q 0.0086 0.44827 3.88693
81 4I8P NAD 0.0215 0.43495 3.91566
82 2WME NAP 0.01358 0.41456 3.91566
83 2QK4 ATP 0.02019 0.40082 3.91566
84 3RLF MAL 0.009848 0.40981 4.05405
85 1H9G COA MYR 0.01367 0.42211 4.11523
86 1BUC CAA 0.001212 0.46883 4.21687
87 1XMY ROL 0.006184 0.42524 4.21687
88 1JR8 FAD 0.004711 0.45064 4.2735
89 1OLM VTQ 0.002988 0.46421 4.51807
90 3A7R LAQ 0.008179 0.43577 4.51807
91 3V2U GLA 0.008393 0.42249 4.51807
92 3UMV FAD 0.02881 0.41138 4.51807
93 3FAL REA 0.02117 0.40033 4.51807
94 4IS0 1R4 0.008553 0.44039 4.56432
95 1KSH GDP 0.01378 0.4052 4.60526
96 5G3N X28 0.01333 0.43404 4.72441
97 3ET3 ET1 0.0203 0.4121 4.79452
98 4A0M NAD 0.01317 0.44686 4.81928
99 2BJK NAD 0.04887 0.4001 4.81928
100 5THZ SAH 0.008876 0.4205 5.12048
101 5TDF ADE 0.001521 0.40227 5.12048
102 2GBB CIT 0.004006 0.43681 5.12821
103 5H56 TYD 0.03878 0.40537 5.12821
104 5H56 ADP 0.03878 0.40537 5.12821
105 1LN1 DLP 0.007261 0.43246 5.14019
106 5UGW GSH 0.004308 0.43295 5.14286
107 3H0A D30 0.01194 0.43519 5.14706
108 4K49 HFQ 0.03507 0.40371 5.14706
109 1FM9 9CR 0.02626 0.40268 5.14706
110 3G9E RO7 0.00656 0.45872 5.16605
111 5LJ0 6XX 0.0419 0.40432 5.38462
112 4OMJ 2TX 0.006628 0.44215 5.39568
113 3O0Q ADN 0.01694 0.43966 5.42169
114 3O0Q TTP 0.01657 0.43966 5.42169
115 3H0L ADP 0.01802 0.40342 5.42169
116 3EVG SAH 0.01497 0.40517 5.45455
117 3BQD DAY 0.01941 0.41367 5.4902
118 4H6U ACO 0.027 0.40859 5.5
119 3U5S FAD 0.004656 0.44948 5.55556
120 1TPY SAH 0.002996 0.42781 5.57491
121 3ZEU AGS 0.004778 0.43046 5.62771
122 4KVX ACO 0.02141 0.40771 5.76923
123 1D5Z ACE ALC ARG ALA ODA SER LEU NH2 0.03154 0.41673 5.85774
124 4DW4 U5P 0.01031 0.42052 5.98802
125 2CYE COA 0.0101 0.40788 6.01504
126 4UUG PXG 0.002919 0.42349 6.0241
127 3B99 U51 0.027 0.40407 6.0241
128 3KRO DST 0.01414 0.43942 6.20438
129 3KRO IPE 0.01414 0.43942 6.20438
130 1N8V BDD 0.01171 0.41951 6.25
131 3Q8G PEE 0.04011 0.4072 6.25
132 4GOJ GNP 0.01365 0.40416 6.25
133 3P0K FAD 0.02477 0.41291 6.39098
134 1OQC FAD 0.01615 0.40996 6.4
135 3MBG FAD 0.001552 0.47652 6.47482
136 2E2R 2OH 0.004604 0.47045 6.55738
137 3T1O GDP 0.006937 0.40852 6.56566
138 2JC9 ADN 0.009679 0.42825 6.62651
139 1XW6 GSH 0.007999 0.46553 6.88073
140 1RQJ RIS 0.02548 0.41682 7.02341
141 3O55 FAD 0.001006 0.49997 7.2
142 4J56 FAD 0.009727 0.43098 7.22892
143 1WDK N8E 0.02362 0.42349 7.22892
144 5IR4 ZPE 0.02419 0.41766 7.22892
145 3EC1 GDP 0.006255 0.41527 7.22892
146 4Z5W TYS ILE TYS THR GLN 0.02075 0.40954 7.22892
147 2I0G I0G 0.001797 0.47928 7.393
148 5V4R MGT 0.0006132 0.45595 7.40741
149 2P1C GG3 0.005762 0.46183 7.53012
150 3DNT ATP 0.003696 0.43666 7.53012
151 2Q2Y ADP 0.0385 0.41419 7.53012
152 2Q2Y MKR 0.03723 0.41419 7.53012
153 4INB 1F6 0.02337 0.40371 7.53425
154 1NRJ GTP 0.00869 0.41402 7.59494
155 2D5Z L35 0.04392 0.40702 7.80142
156 5FG3 GDP 0.007703 0.40079 7.83133
157 1YP0 PEF 0.02225 0.41791 7.94979
158 2EV1 OLA 0.01287 0.42748 8.10811
159 5XDT GDP 0.03561 0.4114 8.11688
160 3GWT 066 0.01502 0.42673 8.13253
161 2AX9 BHM 0.02178 0.42829 8.20312
162 3W5J GDP 0.002862 0.41733 8.33333
163 3B96 MYA 0.001205 0.47268 8.43373
164 2HQM FAD 0.007233 0.42545 8.43373
165 3BJK CIT 0.02373 0.4072 8.49673
166 4RC8 STE 0.008861 0.44135 8.55856
167 5AZC PGT 0.01779 0.45301 8.66667
168 2FZH DH1 0.01494 0.42037 8.73786
169 3ANP DAO 0.007267 0.43844 8.82353
170 3ANP DCC 0.01281 0.42849 8.82353
171 2WOR 2AN 0.0001025 0.52016 9
172 1M7G ADX 0.03307 0.4033 9.00474
173 1M7G AV2 0.0204 0.4033 9.00474
174 4ZGM 32M 0.005858 0.4045 9.01639
175 1MKY GDP 0.005733 0.41683 9.03614
176 1M13 HYF 0.02183 0.42468 9.17722
177 1HK8 DGT 0.006845 0.43473 9.63855
178 1NHK CMP 0.02893 0.41204 9.72222
179 2FH5 GTP 0.01102 0.41176 9.81308
180 4XIZ LPP 0.0126 0.44013 10
181 4AIG FLX 0.02115 0.40362 10.4478
182 4P3Y GDP 0.005978 0.41039 10.989
183 3KYO LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.02732 0.40593 11
184 5L2J 70E 0.000199 0.57257 11.2245
185 5L2J 6UL 0.0001883 0.57257 11.2245
186 3G4G D71 0.01218 0.41944 11.747
187 1YKI FMN 0.0342 0.41966 11.9816
188 1ELI PYC 0.0147 0.43172 12.5964
189 3G58 988 0.006702 0.42672 12.6506
190 3KXC PLM 0.02456 0.41762 12.8866
191 2HW2 RFP 0.003771 0.46568 14.6853
192 3RET PYR 0.004716 0.451 14.8515
193 1BWO LPC 0.02336 0.40238 15.5556
194 2HFP NSI 0.00169 0.47507 15.9574
195 5U98 1KX 0.007303 0.46449 16.6065
196 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 0.01532 0.43576 16.6065
197 1QZR CDX 0.005353 0.46952 19.8795
198 1QZR ANP 0.004117 0.43306 19.8795
199 3ZCB ATP 0.009425 0.42119 22.5806
200 3ZC7 ATP 0.03484 0.40461 23.8095
Pocket No.: 2; Query (leader) PDB : 1I0B; Ligand: PEL; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1i0b.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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