Receptor
PDB id Resolution Class Description Source Keywords
5EVK 1.63 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF THE METALLO-BETA-LACTAMASE L1 IN COMPLE BISTHIAZOLIDINE INHIBITOR L-CS319 STENOTROPHOMONAS MALTOPHILIA INHIBITOR CARBAPENEMASE ANTIBIOTIC RESISTANCE HYDROLASE
Ref.: CROSS-CLASS METALLO-BETA-LACTAMASE INHIBITION BY BISTHIAZOLIDINES REVEALS MULTIPLE BINDING MODES. PROC.NATL.ACAD.SCI.USA V. 113 E3745 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:404;
A:403;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
SO4 A:402;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
3C7 A:401;
Valid;
none;
Ki = 12 uM
237.363 C7 H11 N O2 S3 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QDT 2 Å EC: 3.5.2.6 STRUCTURAL BASIS FOR THE BROAD-SPECTRUM INHIBITION OF METALL LACTAMASES: L1- IS38 COMPLEX STENOTROPHOMONAS MALTOPHILIA HYDROLASE ZN METALLO LACTAMASE INHIBITOR L1
Ref.: STRUCTURAL BASIS FOR THE BROAD-SPECTRUM INHIBITION METALLO-BETA-LACTAMASES BY THIOLS. ORG.BIOMOL.CHEM. V. 6 2282 2008
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 48 families.
1 2HB9 ic50 = 15 uM L13 C9 H10 N4 S Cc1ccccc1C....
2 5DPX - L3B C9 H7 N3 S Cc1ccccc1C....
3 2GFJ ic50 = 150 uM VI C17 H12 N2 O4 c1ccc(cc1)....
4 2GFK ic50 = 30 uM VII C18 H12 O5 c1ccc(cc1)....
5 5EVB Ki = 10 uM 3R9 C7 H11 N O2 S3 C1[C@@H](N....
6 2AIO - MX1 C18 H18 N2 O10 CO[C@]([C@....
7 2QDT Ki = 6.5 uM I38 C6 H11 N O3 S C[C@H](C(=....
8 2FU8 Ki = 20 uM MCO C9 H15 N O3 S C[C@H](CS)....
9 5EVK Ki = 12 uM 3C7 C7 H11 N O2 S3 C1[C@H](N2....
10 5EVD Ki = 10 uM VC2 C9 H15 N O2 S3 CC1([C@@H]....
11 2FU9 - MP2 C13 H16 N2 O5 S c1ccc(cc1)....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 41 families.
1 2HB9 ic50 = 15 uM L13 C9 H10 N4 S Cc1ccccc1C....
2 5DPX - L3B C9 H7 N3 S Cc1ccccc1C....
3 2GFJ ic50 = 150 uM VI C17 H12 N2 O4 c1ccc(cc1)....
4 2GFK ic50 = 30 uM VII C18 H12 O5 c1ccc(cc1)....
5 5EVB Ki = 10 uM 3R9 C7 H11 N O2 S3 C1[C@@H](N....
6 2AIO - MX1 C18 H18 N2 O10 CO[C@]([C@....
7 2QDT Ki = 6.5 uM I38 C6 H11 N O3 S C[C@H](C(=....
8 2FU8 Ki = 20 uM MCO C9 H15 N O3 S C[C@H](CS)....
9 5EVK Ki = 12 uM 3C7 C7 H11 N O2 S3 C1[C@H](N2....
10 5EVD Ki = 10 uM VC2 C9 H15 N O2 S3 CC1([C@@H]....
11 2FU9 - MP2 C13 H16 N2 O5 S c1ccc(cc1)....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 2HB9 ic50 = 15 uM L13 C9 H10 N4 S Cc1ccccc1C....
2 5DPX - L3B C9 H7 N3 S Cc1ccccc1C....
3 2GFJ ic50 = 150 uM VI C17 H12 N2 O4 c1ccc(cc1)....
4 2GFK ic50 = 30 uM VII C18 H12 O5 c1ccc(cc1)....
5 5EVB Ki = 10 uM 3R9 C7 H11 N O2 S3 C1[C@@H](N....
6 2AIO - MX1 C18 H18 N2 O10 CO[C@]([C@....
7 2QDT Ki = 6.5 uM I38 C6 H11 N O3 S C[C@H](C(=....
8 2FU8 Ki = 20 uM MCO C9 H15 N O3 S C[C@H](CS)....
9 5EVK Ki = 12 uM 3C7 C7 H11 N O2 S3 C1[C@H](N2....
10 5EVD Ki = 10 uM VC2 C9 H15 N O2 S3 CC1([C@@H]....
11 2FU9 - MP2 C13 H16 N2 O5 S c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3C7; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 3C7 1 1
2 3R9 1 1
3 9BZ 0.428571 0.826087
4 VC2 0.428571 0.826087
Similar Ligands (3D)
Ligand no: 1; Ligand: 3C7; Similar ligands found: 114
No: Ligand Similarity coefficient
1 8VN 0.9380
2 8WQ 0.9233
3 FRU 0.9170
4 1N4 0.9068
5 PSV 0.9066
6 GLY PRO 0.9058
7 2TQ 0.9058
8 TLA 0.9017
9 GAL 0.9014
10 FA1 0.9006
11 8VE 0.8988
12 QIC 0.8970
13 SF6 0.8965
14 GLA 0.8960
15 MIG 0.8959
16 2H5 0.8947
17 2M5 0.8935
18 DQA 0.8934
19 FA3 0.8920
20 NVU 0.8913
21 9KH 0.8909
22 H6B 0.8904
23 FHN 0.8903
24 9PY 0.8896
25 GLC 0.8895
26 MAN 0.8894
27 BMA 0.8893
28 6XI 0.8883
29 X6X 0.8876
30 ALA PRO 0.8873
31 VNL 0.8869
32 PRZ 0.8868
33 GCU 0.8866
34 BDP 0.8866
35 BGC 0.8866
36 GLG 0.8851
37 ICT 0.8831
38 MVL 0.8825
39 YIO 0.8807
40 FX1 0.8806
41 MMA 0.8798
42 FLC 0.8772
43 AMG 0.8769
44 95Z 0.8766
45 KBG 0.8765
46 PSJ 0.8763
47 23J 0.8763
48 8S0 0.8762
49 IPM 0.8761
50 149 0.8760
51 EOL 0.8759
52 EVA 0.8757
53 X09 0.8751
54 I38 0.8751
55 GOX 0.8750
56 CIT 0.8746
57 G3F 0.8743
58 GCB 0.8743
59 MFU 0.8741
60 TVP 0.8741
61 GIV 0.8739
62 GCS 0.8733
63 SHG 0.8732
64 CS2 0.8718
65 7A3 0.8717
66 DOR 0.8704
67 NCD 0.8702
68 2CL 0.8702
69 GTL 0.8701
70 REL 0.8698
71 OHP 0.8694
72 BK9 0.8693
73 7A2 0.8692
74 LGC 0.8690
75 4VY 0.8689
76 GXL 0.8677
77 GYP 0.8670
78 1P3 0.8667
79 R9S 0.8667
80 6CS 0.8661
81 AIN 0.8659
82 DIG 0.8658
83 RNS 0.8653
84 AOS 0.8652
85 NCT 0.8651
86 SWA 0.8649
87 N7P 0.8647
88 57O 0.8640
89 TFU 0.8635
90 4CS 0.8628
91 XX2 0.8614
92 HHT 0.8613
93 DMJ 0.8610
94 ASC 0.8609
95 TRC 0.8606
96 SOL 0.8599
97 OMD 0.8597
98 KTA 0.8588
99 GBN 0.8582
100 GLF 0.8580
101 NFQ 0.8578
102 GRO 0.8577
103 ZWZ 0.8576
104 CDV 0.8572
105 0LH 0.8572
106 2AL 0.8564
107 WOO 0.8561
108 ZZ2 0.8555
109 4RW 0.8553
110 FUD 0.8550
111 SRT 0.8549
112 BDF 0.8543
113 H62 0.8534
114 293 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QDT; Ligand: I38; 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: 2qdt.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2QDT; Ligand: I38; 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: 2qdt.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2QDT; Ligand: I38; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2qdt.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2QDT; Ligand: I38; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2qdt.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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