Receptor
PDB id Resolution Class Description Source Keywords
5EVD 1.8 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF THE METALLO-BETA-LACTAMASE L1 IN COMPLE BISTHIAZOLIDINE INHIBITOR D-VC26 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:402;
A:403;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
SO4 A:405;
A:404;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
VC2 A:401;
Valid;
none;
Ki = 10 uM
265.416 C9 H15 N O2 S3 CC1([...
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: VC2; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 9BZ 1 1
2 VC2 1 1
3 3C7 0.428571 0.826087
4 3R9 0.428571 0.826087
Similar Ligands (3D)
Ligand no: 1; Ligand: VC2; Similar ligands found: 72
No: Ligand Similarity coefficient
1 X1E 0.9145
2 BGC 0.8920
3 Q7A 0.8874
4 GLC 0.8828
5 TVP 0.8827
6 IBM 0.8816
7 8VN 0.8807
8 GYP 0.8804
9 BMA 0.8784
10 GLT 0.8784
11 MT5 0.8782
12 KBG 0.8780
13 SHG 0.8772
14 CTS 0.8761
15 GCS 0.8756
16 AMG 0.8750
17 PRF 0.8749
18 CFF 0.8749
19 GAL 0.8746
20 3Z8 0.8741
21 PQ0 0.8736
22 SRO 0.8734
23 LGC 0.8731
24 0P6 0.8731
25 GOX 0.8731
26 3CU 0.8728
27 MA3 0.8725
28 MBG 0.8722
29 G3F 0.8722
30 GCB 0.8714
31 NTZ 0.8713
32 PH2 0.8710
33 8S0 0.8707
34 GLY PRO 0.8705
35 PFB 0.8703
36 B5D 0.8688
37 QX4 0.8687
38 44V 0.8685
39 7B3 0.8677
40 HHR 0.8670
41 MAN 0.8669
42 B62 0.8668
43 GIV 0.8657
44 LOG 0.8656
45 KJM 0.8647
46 5WU 0.8645
47 5WX 0.8638
48 DQU 0.8637
49 GCU 0.8625
50 GCV 0.8622
51 BDP 0.8620
52 MMA 0.8619
53 4TE 0.8617
54 H6B 0.8617
55 NBG 0.8616
56 CBF 0.8615
57 9PY 0.8615
58 FSW 0.8613
59 57O 0.8610
60 GLG 0.8606
61 SXS 0.8599
62 OA3 0.8592
63 IPT 0.8589
64 94B 0.8577
65 5WY 0.8559
66 Q77 0.8559
67 EVA 0.8557
68 ALL 0.8556
69 95Z 0.8542
70 ZWZ 0.8540
71 MWP 0.8540
72 PA1 0.8528
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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