Receptor
PDB id Resolution Class Description Source Keywords
1RQL 2.4 Å EC: 3.11.1.1 CRYSTAL STRUCTURE OF PHOSPONOACETALDEHYDE HYDROLASE COMPLEXED WITH MAGNESIUM AND THE INHIBITOR VINYL SULFONATE BACILLUS CEREUS SCHIFF-BASE FORMATION; ACID/BASE CATALYSIS; STRUCTURAL ENZYMOLOGY; HAD SUPERFAMILY HYDROLASE
Ref.: X-RAY CRYSTALLOGRAPHIC AND SITE-DIRECTED MUTAGENESIS ANALYSIS OF THE MECHANISM OF SCHIFF-BASE FORMATION IN PHOSPHONOACETALDEHYDE HYDROLASE CATALYSIS J.BIOL.CHEM. V. 279 9353 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:501;
B:502;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
VSO B:600;
Valid;
none;
Ki = 1.79 mM
108.116 C2 H4 O3 S C=CS(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1RQL 2.4 Å EC: 3.11.1.1 CRYSTAL STRUCTURE OF PHOSPONOACETALDEHYDE HYDROLASE COMPLEXED WITH MAGNESIUM AND THE INHIBITOR VINYL SULFONATE BACILLUS CEREUS SCHIFF-BASE FORMATION; ACID/BASE CATALYSIS; STRUCTURAL ENZYMOLOGY; HAD SUPERFAMILY HYDROLASE
Ref.: X-RAY CRYSTALLOGRAPHIC AND SITE-DIRECTED MUTAGENESIS ANALYSIS OF THE MECHANISM OF SCHIFF-BASE FORMATION IN PHOSPHONOACETALDEHYDE HYDROLASE CATALYSIS J.BIOL.CHEM. V. 279 9353 2004
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1SWW - POA C2 H5 O4 P C(C=O)P(=O....
2 1RQL Ki = 1.79 mM VSO C2 H4 O3 S C=CS(=O)(=....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1SWW - POA C2 H5 O4 P C(C=O)P(=O....
2 1RQL Ki = 1.79 mM VSO C2 H4 O3 S C=CS(=O)(=....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1SWW - POA C2 H5 O4 P C(C=O)P(=O....
2 1RQL Ki = 1.79 mM VSO C2 H4 O3 S C=CS(=O)(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: VSO; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 VSO 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: VSO; Similar ligands found: 181
No: Ligand Similarity coefficient
1 CNH 1.0000
2 ETF 0.9987
3 HSW 0.9962
4 TAN 0.9929
5 TB0 0.9840
6 MMQ 0.9829
7 8FH 0.9669
8 CHT 0.9593
9 8X3 0.9569
10 FJO 0.9524
11 XPO 0.9521
12 TAY 0.9512
13 03S 0.9500
14 ETM 0.9496
15 GB 0.9493
16 TAU 0.9481
17 2HP 0.9469
18 2PA 0.9468
19 VX 0.9450
20 BTL 0.9448
21 FPO 0.9431
22 PPF 0.9404
23 POA 0.9395
24 2HE 0.9395
25 TMO 0.9387
26 GOL 0.9378
27 GXV 0.9378
28 EFS 0.9373
29 P7I 0.9373
30 COM 0.9365
31 PO4 0.9356
32 9SB 0.9343
33 GLY 0.9338
34 FAH 0.9324
35 GLV 0.9318
36 9XN 0.9308
37 BF4 0.9308
38 FUS 0.9301
39 BU4 0.9292
40 ART 0.9292
41 HAE 0.9289
42 PPI 0.9261
43 LAC 0.9250
44 GOA 0.9228
45 TBU 0.9226
46 F3V 0.9224
47 J3K 0.9221
48 AKR 0.9217
49 WO6 0.9216
50 3GR 0.9211
51 2A3 0.9208
52 61G 0.9201
53 HLT 0.9199
54 AOA 0.9197
55 ALA 0.9194
56 HVB 0.9188
57 NIE 0.9187
58 PEJ 0.9178
59 39J 0.9169
60 NMU 0.9159
61 MGX 0.9153
62 DZZ 0.9145
63 AGU 0.9136
64 2A1 0.9135
65 R3W 0.9132
66 BAL 0.9120
67 F50 0.9119
68 ATO 0.9112
69 1BP 0.9112
70 BUB 0.9103
71 HUI 0.9081
72 BUQ 0.9068
73 1AC 0.9065
74 BMD 0.9055
75 SMB 0.9046
76 ABA 0.9022
77 TSZ 0.9011
78 BUA 0.9006
79 SER 0.9004
80 NHY 0.9001
81 HV2 0.9000
82 DE2 0.8993
83 MTG 0.8991
84 BXA 0.8986
85 CP2 0.8973
86 THR 0.8973
87 NCM 0.8969
88 MLA 0.8969
89 PRI 0.8968
90 CYS 0.8951
91 OXL 0.8945
92 C2N 0.8942
93 HGY 0.8941
94 BAE 0.8937
95 PYR 0.8932
96 MLI 0.8927
97 SAR 0.8926
98 OXM 0.8922
99 MEU 0.8921
100 2HA 0.8919
101 6SP 0.8917
102 TZZ 0.8914
103 OXD 0.8913
104 ICN 0.8913
105 3OH 0.8912
106 DAL 0.8912
107 03W 0.8910
108 CP 0.8907
109 2OP 0.8904
110 1SP 0.8903
111 HBR 0.8903
112 3HR 0.8900
113 HBS 0.8895
114 BRP 0.8893
115 PXO 0.8890
116 DGY 0.8887
117 5KX 0.8885
118 2MZ 0.8882
119 4MZ 0.8878
120 1MZ 0.8872
121 MR3 0.8870
122 1CB 0.8865
123 NIS 0.8863
124 JZ6 0.8856
125 ALQ 0.8855
126 5MP 0.8855
127 2RA 0.8845
128 DMG 0.8842
129 ODV 0.8841
130 BAQ 0.8841
131 DSN 0.8840
132 HIU 0.8837
133 HOW 0.8830
134 3ZS 0.8824
135 192 0.8822
136 3BB 0.8821
137 A3B 0.8820
138 FCN 0.8816
139 3TR 0.8813
140 2AI 0.8812
141 GBL 0.8811
142 4AX 0.8810
143 DBB 0.8793
144 FMS 0.8790
145 TFS 0.8789
146 3SY 0.8786
147 DCY 0.8766
148 TB6 0.8766
149 MPD 0.8763
150 AMT 0.8748
151 SAT 0.8745
152 EGD 0.8738
153 NVI 0.8726
154 VAL 0.8723
155 PRO 0.8723
156 9A4 0.8720
157 SSN 0.8718
158 ATQ 0.8716
159 SLP 0.8704
160 DXX 0.8703
161 3MT 0.8702
162 TFB 0.8698
163 PAE 0.8696
164 TCV 0.8688
165 PYZ 0.8686
166 ES3 0.8684
167 BYZ 0.8683
168 AKB 0.8682
169 NAK 0.8679
170 2KT 0.8676
171 7VD 0.8674
172 XAP 0.8673
173 S0H 0.8669
174 MZ0 0.8663
175 PUT 0.8641
176 PYM 0.8641
177 BUO 0.8635
178 MMU 0.8607
179 3CL 0.8595
180 DTL 0.8593
181 BVG 0.8566
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1RQL; Ligand: VSO; 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: 1rql.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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