Receptor
PDB id Resolution Class Description Source Keywords
1P6B 1.9 Å EC: 3.1.8.1 X-RAY STRUCTURE OF PHOSPHOTRIESTERASE, TRIPLE MUTANT H254G/H FLAVOBACTERIUM SP. METALLOENZYME TIM BARREL NERVE AGENTS HYDROLASE
Ref.: ENHANCED DEGRADATION OF CHEMICAL WARFARE AGENTS THR MOLECULAR ENGINEERING OF THE PHOSPHOTRIESTERASE ACT J.AM.CHEM.SOC. V. 125 8990 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EBP A:7;
B:8;
 Valid;
Valid;
 none;
none;
 submit data
242.251 C12 H19 O3 P CCOP(...
EFS B:9;
 Valid;
 none;
 submit data
126.048 C2 H7 O4 P CCOP(...
ZN A:401;
A:402;
A:406;
B:403;
B:404;
B:405;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PSC 2 Å EC: 3.1.8.1 PHOSPHOTRIESTERASE FROM PSEUDOMONAS DIMINUTA BREVUNDIMONAS DIMINUTA HYDROLASE PHOSPHORIC TRIESTER
Ref.: THREE-DIMENSIONAL STRUCTURE OF THE BINUCLEAR METAL CENTER OF PHOSPHOTRIESTERASE. BIOCHEMISTRY V. 34 7973 1995
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1PSC - EBP C12 H19 O3 P CCOP(=O)(C....
2 1P6B - EFS C2 H7 O4 P CCOP(=O)(O....
70% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 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 4RDZ - MYR C14 H28 O2 CCCCCCCCCC....
30 4E3T - HLN C16 H21 O3 P CCCCCCP(=O....
31 4H9X - HL4 C8 H13 N O3 CCCC(=O)N[....
32 6JST - LAE C12 H19 N O4 CCCCCC(=O)....
33 4H9T - HL4 C8 H13 N O3 CCCC(=O)N[....
34 4KF1 - HT5 C14 H25 N O2 S CCCCCCCCCC....
35 2VC7 Ki = 432.7 uM HT5 C14 H25 N O2 S CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: EBP; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 EBP 1 1
Ligand no: 2; Ligand: EFS; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 EFS 1 1
2 VX 0.631579 0.758621
3 DPF 0.6 0.821429
4 P22 0.541667 0.892857
5 TEN 0.5 0.714286
6 OPE 0.5 0.605263
7 DPJ 0.454545 0.71875
8 G3P 0.423077 0.69697
9 1GP 0.423077 0.69697
10 PGA 0.416667 0.741935
Similar Ligands (3D)
Ligand no: 1; Ligand: EBP; Similar ligands found: 29
No: Ligand Similarity coefficient
1 IC9 0.9143
2 BTM 0.9031
3 TH4 0.8996
4 PF1 0.8957
5 JGM 0.8951
6 3NF 0.8872
7 LDC 0.8802
8 DUR 0.8791
9 GLY TYR 0.8787
10 PIR 0.8768
11 2B4 0.8762
12 URI 0.8755
13 ING 0.8748
14 23N 0.8748
15 BZS 0.8732
16 HO6 0.8726
17 IM4 0.8706
18 DCZ 0.8703
19 9B3 0.8684
20 TYU 0.8681
21 IPO 0.8667
22 2TU 0.8666
23 ZZI 0.8656
24 N1Y 0.8650
25 THU 0.8641
26 RQD 0.8639
27 ACE PHE 0.8632
28 0A9 0.8613
29 TYE 0.8579
Ligand no: 2; Ligand: EFS; Similar ligands found: 183
No: Ligand Similarity coefficient
1 COM 1.0000
2 CHT 0.9982
3 TAU 0.9944
4 ETM 0.9915
5 P7I 0.9912
6 XPO 0.9902
7 8X3 0.9859
8 FJO 0.9847
9 2HE 0.9830
10 POA 0.9830
11 9SB 0.9799
12 CP 0.9581
13 CNH 0.9572
14 BTL 0.9570
15 TB0 0.9562
16 TB6 0.9523
17 A20 0.9442
18 TAN 0.9437
19 PCT 0.9436
20 S0H 0.9436
21 PAE 0.9405
22 FW5 0.9403
23 MPD 0.9402
24 VSO 0.9373
25 BAL 0.9345
26 7VD 0.9340
27 BMD 0.9337
28 SAT 0.9332
29 BU4 0.9316
30 SGL 0.9291
31 MMQ 0.9274
32 BAE 0.9259
33 1SP 0.9240
34 ODV 0.9231
35 ETF 0.9204
36 BUQ 0.9178
37 BUA 0.9172
38 HSW 0.9162
39 MTG 0.9158
40 EGD 0.9149
41 HV2 0.9145
42 MLI 0.9141
43 HSE 0.9132
44 SLP 0.9127
45 3HR 0.9126
46 MSF 0.9122
47 DSS 0.9116
48 SSN 0.9109
49 AOA 0.9106
50 DTL 0.9099
51 LER 0.9096
52 NVA 0.9094
53 PUT 0.9088
54 PRI 0.9081
55 PPF 0.9078
56 MLA 0.9078
57 IVA 0.9077
58 MRY 0.9058
59 SMB 0.9051
60 A3B 0.9033
61 ETX 0.9031
62 SAR 0.9030
63 DBB 0.9022
64 BXO 0.9020
65 3HL 0.9015
66 MAE 0.9013
67 MLM 0.9011
68 3BB 0.9000
69 CYS 0.8994
70 BUB 0.8992
71 SIN 0.8991
72 FCN 0.8990
73 LEA 0.8987
74 SER 0.8984
75 HCS 0.8983
76 DE2 0.8972
77 LLQ 0.8969
78 2RA 0.8951
79 DSN 0.8951
80 ABU 0.8949
81 PPV 0.8947
82 POP 0.8947
83 TAY 0.8946
84 XAP 0.8944
85 AAE 0.8944
86 ASN 0.8934
87 ASP 0.8928
88 C5J 0.8927
89 ITU 0.8922
90 HX2 0.8919
91 BVC 0.8914
92 9YL 0.8913
93 BVG 0.8911
94 NVI 0.8907
95 C2N 0.8907
96 39J 0.8906
97 4HA 0.8906
98 8FH 0.8899
99 PRO 0.8896
100 DMG 0.8893
101 PE9 0.8892
102 2KT 0.8891
103 3PY 0.8889
104 HIU 0.8885
105 GOL 0.8880
106 GXV 0.8880
107 P2D 0.8877
108 PAH 0.8873
109 IHG 0.8869
110 CIZ 0.8860
111 AHR 0.8856
112 GG6 0.8853
113 2PN 0.8836
114 03W 0.8834
115 DGY 0.8834
116 1SH 0.8826
117 MZ0 0.8824
118 3GR 0.8820
119 1DQ 0.8813
120 HVQ 0.8811
121 DTU 0.8811
122 ORN 0.8797
123 DXX 0.8793
124 AML 0.8782
125 2EZ 0.8782
126 AKB 0.8782
127 DZZ 0.8780
128 PIS 0.8780
129 MET 0.8780
130 KG7 0.8774
131 TZZ 0.8766
132 PXO 0.8760
133 ABA 0.8760
134 NCM 0.8755
135 MTD 0.8753
136 LEU 0.8748
137 DCL 0.8746
138 FLA 0.8739
139 IPU 0.8733
140 X1S 0.8730
141 VAL 0.8726
142 HSM 0.8721
143 MLT 0.8720
144 CSS 0.8702
145 THR 0.8699
146 NMG 0.8692
147 3PP 0.8684
148 1AC 0.8680
149 23W 0.8680
150 GLY 0.8679
151 4MV 0.8668
152 DAS 0.8667
153 PPI 0.8662
154 AKR 0.8658
155 FPI 0.8657
156 A8C 0.8657
157 MDN 0.8654
158 1BP 0.8651
159 TFS 0.8648
160 2PC 0.8647
161 LMR 0.8636
162 HDA 0.8630
163 CRD 0.8618
164 9A4 0.8617
165 TFB 0.8613
166 FUM 0.8613
167 ILE 0.8610
168 OHG 0.8608
169 9A7 0.8608
170 98J 0.8602
171 THE 0.8596
172 COI 0.8593
173 HLT 0.8588
174 3SS 0.8587
175 GOA 0.8585
176 ICN 0.8571
177 HPY 0.8566
178 FAH 0.8564
179 3CL 0.8561
180 PYZ 0.8547
181 GLV 0.8545
182 ABN 0.8526
183 NMU 0.8524
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PSC; Ligand: EBP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1psc.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1PSC; Ligand: EBP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1psc.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
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