Receptor
PDB id Resolution Class Description Source Keywords
3iog 1.41 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF CPHA N220G MUTANT WITH INHIBITOR 18 AEROMONAS HYDROPHILA HYDROLASE ANTIBIOTIC RESISTANCE METAL-BINDING
Ref.: MERCAPTOPHOSPHONATE COMPOUNDS AS BROAD-SPECTRUM INH OF THE METALLO-BETA-LACTAMASES J.MED.CHEM. V. 53 4862 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:2;
A:3;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
SDF A:311;
 Valid;
 none;
 Ki = 3 uM
273.073 C7 H7 Cl2 O3 P S c1cc(...
SO4 A:308;
A:309;
A:310;
A:4;
A:5;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
ZN A:1;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IOG 1.41 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF CPHA N220G MUTANT WITH INHIBITOR 18 AEROMONAS HYDROPHILA HYDROLASE ANTIBIOTIC RESISTANCE METAL-BINDING
Ref.: MERCAPTOPHOSPHONATE COMPOUNDS AS BROAD-SPECTRUM INH OF THE METALLO-BETA-LACTAMASES J.MED.CHEM. V. 53 4862 2010
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 48 families.
1 1X8I - BMH C15 H22 N4 O5 S C[C@@H]1[C....
2 3IOF Ki = 6 uM IFS C13 H21 O3 P S CC(C)OP(=O....
3 3IOG Ki = 3 uM SDF C7 H7 Cl2 O3 P S c1cc(c(cc1....
4 2GKL Ki = 4.5 uM PD2 C7 H5 N O4 c1cnc(cc1C....
5 2QDS Ki = 72 uM MCO C9 H15 N O3 S C[C@H](CS)....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 41 families.
1 1X8I - BMH C15 H22 N4 O5 S C[C@@H]1[C....
2 3IOF Ki = 6 uM IFS C13 H21 O3 P S CC(C)OP(=O....
3 3IOG Ki = 3 uM SDF C7 H7 Cl2 O3 P S c1cc(c(cc1....
4 2GKL Ki = 4.5 uM PD2 C7 H5 N O4 c1cnc(cc1C....
5 2QDS Ki = 72 uM MCO C9 H15 N O3 S C[C@H](CS)....
6 5EW0 Ki = 0.26 uM 3C7 C7 H11 N O2 S3 C1[C@H](N2....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 1X8I - BMH C15 H22 N4 O5 S C[C@@H]1[C....
2 3IOF Ki = 6 uM IFS C13 H21 O3 P S CC(C)OP(=O....
3 3IOG Ki = 3 uM SDF C7 H7 Cl2 O3 P S c1cc(c(cc1....
4 2GKL Ki = 4.5 uM PD2 C7 H5 N O4 c1cnc(cc1C....
5 2QDS Ki = 72 uM MCO C9 H15 N O3 S C[C@H](CS)....
6 5EW0 Ki = 0.26 uM 3C7 C7 H11 N O2 S3 C1[C@H](N2....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SDF; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 SDF 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: SDF; Similar ligands found: 198
No: Ligand Similarity coefficient
1 GZQ 0.9390
2 GWM 0.9280
3 CFA 0.9254
4 61M 0.9236
5 54Z 0.9172
6 FTV 0.9166
7 HHT 0.9157
8 S24 0.9153
9 UA5 0.9116
10 MP5 0.9087
11 88L 0.9075
12 4HP 0.9050
13 86L 0.9039
14 8U3 0.9034
15 46P 0.9003
16 YF3 0.8998
17 HHH 0.8987
18 IOS 0.8979
19 MS9 0.8977
20 23J 0.8967
21 B85 0.8950
22 2FY 0.8948
23 Q03 0.8945
24 F52 0.8941
25 AEG 0.8939
26 NFM 0.8939
27 PMF 0.8934
28 SBK 0.8931
29 DHY 0.8931
30 PPT 0.8929
31 HPS 0.8928
32 TYE 0.8928
33 0QW 0.8922
34 AHC 0.8916
35 PNP 0.8913
36 R9S 0.8913
37 SEP 0.8903
38 4NP 0.8903
39 FF3 0.8903
40 SYC 0.8902
41 1FD 0.8899
42 HWD 0.8889
43 OTR 0.8883
44 6DP 0.8881
45 GRO 0.8879
46 DDU 0.8875
47 IAC 0.8874
48 TSR 0.8871
49 4NS 0.8867
50 SQV 0.8865
51 STT 0.8864
52 TYL 0.8861
53 DTR 0.8861
54 9BF 0.8856
55 ZON 0.8851
56 9R5 0.8849
57 NVU 0.8847
58 3C4 0.8846
59 MQB 0.8843
60 HNK 0.8841
61 HPP 0.8841
62 ODO 0.8838
63 K82 0.8837
64 PYU 0.8837
65 ISA 0.8836
66 0A1 0.8830
67 OHP 0.8824
68 TYR 0.8822
69 DTY 0.8822
70 HDH 0.8820
71 657 0.8815
72 QMP 0.8815
73 ABF 0.8805
74 ENO 0.8804
75 MTL 0.8800
76 DJN 0.8800
77 N2Z 0.8794
78 SYG 0.8792
79 IOP 0.8784
80 JRB 0.8782
81 1WC 0.8779
82 8OZ 0.8773
83 5DS 0.8772
84 YPN 0.8771
85 49O 0.8771
86 FHC 0.8770
87 CLU 0.8768
88 OMD 0.8765
89 2UB 0.8765
90 97T 0.8763
91 CS2 0.8762
92 TRP 0.8762
93 9RH 0.8758
94 LNR 0.8756
95 57O 0.8755
96 78U 0.8754
97 FWD 0.8750
98 2O8 0.8744
99 54E 0.8740
100 Y4L 0.8738
101 PRZ 0.8736
102 EPR 0.8732
103 4OG 0.8723
104 SV4 0.8720
105 173 0.8720
106 M3Q 0.8719
107 GCO 0.8716
108 OQC 0.8715
109 HNL 0.8714
110 A9K 0.8713
111 F69 0.8708
112 SOR 0.8706
113 MNP 0.8705
114 PF1 0.8705
115 5OO 0.8703
116 KDG 0.8702
117 0JD 0.8699
118 HC4 0.8698
119 YI6 0.8697
120 A4N 0.8697
121 NAG 0.8694
122 CWD 0.8693
123 IWD 0.8689
124 SMN 0.8689
125 DC5 0.8686
126 DHC 0.8682
127 YOF 0.8680
128 IPB 0.8677
129 PH3 0.8673
130 NGA 0.8673
131 FUD 0.8672
132 2LB 0.8671
133 2F6 0.8670
134 A2G 0.8669
135 BWD 0.8667
136 RMN 0.8661
137 2CL 0.8660
138 ICB 0.8659
139 APS 0.8659
140 M5E 0.8657
141 LIP 0.8655
142 LTT 0.8654
143 DUR 0.8650
144 APG 0.8646
145 FK8 0.8644
146 CH8 0.8644
147 DCZ 0.8643
148 E4P 0.8640
149 HQ9 0.8637
150 92P 0.8636
151 PLP 0.8635
152 ASC 0.8631
153 SYE 0.8631
154 HFA 0.8627
155 NDG 0.8626
156 NCT 0.8626
157 AAN 0.8625
158 EYV 0.8618
159 RQD 0.8617
160 CXP 0.8617
161 SQ7 0.8617
162 T9G 0.8616
163 M74 0.8610
164 0LH 0.8610
165 PHE 0.8609
166 4SX 0.8607
167 HXY 0.8604
168 NLA 0.8602
169 3HP 0.8602
170 B2Y 0.8601
171 15N 0.8601
172 2K8 0.8592
173 LDP 0.8592
174 PAC 0.8591
175 HA7 0.8589
176 TSS 0.8587
177 E0O 0.8586
178 L13 0.8586
179 MPK 0.8584
180 2TU 0.8578
181 MQG 0.8578
182 3MF 0.8577
183 NOK 0.8569
184 56D 0.8565
185 2AL 0.8556
186 I4B 0.8553
187 AEF 0.8548
188 MJ5 0.8544
189 RBJ 0.8542
190 2C2 0.8541
191 HJH 0.8540
192 GRX 0.8535
193 FPL 0.8532
194 6ZX 0.8526
195 HSX 0.8525
196 GDL 0.8524
197 BSX 0.8523
198 AU8 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IOG; Ligand: SDF; 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: 3iog.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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