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Receptor
PDB id Resolution Class Description Source Keywords
1KR3 2.5 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF THE METALLO BETA-LACTAMASE FROM BACTERO FRAGILIS (CFIA) IN COMPLEX WITH THE TRICYCLIC INHIBITOR SB- BACTEROIDES FRAGILIS BETA SANDWICH PROTEIN-INHIBITOR COMPLEX METALLO BETA-LACTHYDROLASE
Ref.: IDENTIFICATION OF A SERIES OF TRICYCLIC NATURAL PRO POTENT BROAD-SPECTRUM INHIBITORS OF METALLO-BETA-LA ANTIMICROB.AGENTS CHEMOTHER. V. 46 1880 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
113 A:602;
B:601;
Valid;
Valid;
none;
none;
Ki = 10 uM
322.267 C15 H14 O8 C[C@H...
NA A:501;
B:502;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
ZN A:301;
A:302;
B:401;
B:402;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
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
1KR3 2.5 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF THE METALLO BETA-LACTAMASE FROM BACTERO FRAGILIS (CFIA) IN COMPLEX WITH THE TRICYCLIC INHIBITOR SB- BACTEROIDES FRAGILIS BETA SANDWICH PROTEIN-INHIBITOR COMPLEX METALLO BETA-LACTHYDROLASE
Ref.: IDENTIFICATION OF A SERIES OF TRICYCLIC NATURAL PRO POTENT BROAD-SPECTRUM INHIBITORS OF METALLO-BETA-LA ANTIMICROB.AGENTS CHEMOTHER. V. 46 1880 2002
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 38 families.
1 1HLK Ki = 10 uM 113 C15 H14 O8 C[C@H]1CC2....
2 1KR3 Ki = 10 uM 113 C15 H14 O8 C[C@H]1CC2....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 1HLK Ki = 10 uM 113 C15 H14 O8 C[C@H]1CC2....
2 1KR3 Ki = 10 uM 113 C15 H14 O8 C[C@H]1CC2....
50% Homology Family (55)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 1HLK Ki = 10 uM 113 C15 H14 O8 C[C@H]1CC2....
2 1KR3 Ki = 10 uM 113 C15 H14 O8 C[C@H]1CC2....
3 5N4T ic50 = 1.06 uM R59 C15 H18 N2 O3 S C[C@H](CS)....
4 5Y6D ic50 = 54.8 nM 8PL C12 H14 F N O3 S C[C@H](CS)....
5 5FQC ic50 = 0.003 uM OK3 C17 H18 B N2 O6 B1([C@H](C....
6 5NI0 ic50 = 1.89 uM 8XW C14 H21 O4 P S CC(=O)SC[C....
7 5NHZ ic50 = 4.7 uM 8XZ C13 H19 O4 P S CC(=O)SC[C....
8 2WHG - FLC C6 H5 O7 C(C(=O)[O-....
9 5LCA ic50 = 32.8 uM B06 C16 H10 F3 N O3 c1cc(cc(c1....
10 6EW3 ic50 = 0.04 nM S3C C9 H5 Cl3 O2 S c1cc(c(c(c....
11 5LSC ic50 = 20 uM 752 C18 H13 N5 O3 S2 c1ccc(c(c1....
12 6HF5 ic50 = 6.7 uM G1N C9 H7 N3 O4 S2 c1cc(cnc1)....
13 5ACW Kd = 145 uM RHU C4 H4 F3 N3 S Cn1c(nnc1S....
14 5LM6 ic50 = 7.7 uM H32 C15 H10 F N O4 c1cc2c(c(c....
15 5Y6E ic50 = 13.7 nM 8PO C12 H15 N O4 S C[C@H](CS)....
16 5MXR ic50 = 1.9 uM JTY C10 H8 N2 O4 S2 c1ccc(cc1)....
17 5LCH ic50 = 20.3 uM 6TU C19 H17 N O4 COc1cccc(c....
18 5MXQ ic50 = 6.2 uM U8K C12 H10 N2 O4 S c1ccc(cc1)....
19 2YZ3 Ki = 220 nM M5P C12 H16 O2 S c1ccc(cc1)....
20 5MM9 ic50 = 0.38 uM 8SH C15 H25 O3 P S CCOP(=O)([....
21 5ACX Kd = 9 uM WL3 C14 H9 F O3 c1ccc(c(c1....
22 5LCF ic50 = 17.8 uM 6TJ C15 H11 N O3 c1ccc(cc1)....
23 5N4S ic50 = 0.055 uM R38 C15 H18 N2 O3 S C[C@H](CS)....
24 6EUM ic50 = 0.3 uM BY5 C9 H5 F3 O2 S c1cc(c(c(c....
25 6EWE ic50 = 3.1 uM C0W C11 H8 O2 S2 c1ccc2c(c1....
26 6F2N ic50 = 0.2 uM CF8 C20 H16 O2 S c1ccc2cc(c....
27 1MQO - CIT C6 H8 O7 C(C(=O)O)C....
28 5FQB ic50 = 0.3 uM OK3 C17 H18 B N2 O6 B1([C@H](C....
29 4TYT ic50 = 0.02 uM S3C C9 H5 Cl3 O2 S c1cc(c(c(c....
30 5N55 Kd = 1.03 uM 8NN C21 H16 Cl N3 O4 c1ccc2c(c1....
31 5N58 Kd = 0.8 uM 93W C21 H16 Cl N3 O4 c1ccc2c(c1....
32 5LE1 ic50 = 10.6 uM 6UW C16 H11 Cl F N O3 c1cc2c(c(c....
33 5NDB - 8TW C7 H8 Cl2 O4 S C1=S[C@H]2....
34 5YPI - 8YF C12 H19 N3 O5 S [H]/N=C/NC....
35 5ZGE - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
36 5ZGR - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
37 5YPM - 8YL C17 H27 N3 O6 S C[C@@H]1[C....
38 5ZGQ - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
39 4EY2 - 0RM C17 H22 N2 O7 S CC1([C@@H]....
40 5YPL - HIW C12 H19 N3 O5 S [H]/N=CNCC....
41 5ZGP - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
42 5ZGI - SIN C4 H6 O4 C(CC(=O)O)....
43 1JJT ic50 = 0.009 uM BDS C20 H18 O8 c1cc2c(cc1....
44 5EV8 - 3R9 C7 H11 N O2 S3 C1[C@@H](N....
45 3WXC - C93 C13 H15 N O5 c1cc(c(c(c....
46 2DOO ic50 = 0.7 uM C4H C19 H27 N3 O3 S2 CN(C)c1ccc....
47 4F6Z - FLC C6 H5 O7 C(C(=O)[O-....
48 1DD6 - MCI C19 H19 N5 O3 S2 c1ccc(cc1)....
49 5EWA Ki = 15 uM 9BZ C9 H15 N O2 S3 CC1([C@H](....
50 1JJE ic50 = 0.0037 uM BYS C19 H18 O6 c1ccc(cc1)....
51 4UAM - FLC C6 H5 O7 C(C(=O)[O-....
52 4EYF - PNK C16 H20 N2 O5 S CC1([C@@H]....
53 4EYB - 0WO C19 H21 N3 O6 S Cc1c(c(no1....
54 4EYL - 0RV C17 H25 N3 O6 S CC1=C(C(=N....
55 1M2X Ki ~ 85 uM MCO C9 H15 N O3 S C[C@H](CS)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 113; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 113 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KR3; Ligand: 113; Similar sites found with APoc: 38
This union binding pocket(no: 1) in the query (biounit: 1kr3.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3OVR 5SP 0.877193
2 3PLS ANP 1.72414
3 4KBA 1QM 1.72414
4 4OBW SAM 1.94553
5 5V3D FCN 2.06897
6 4EI7 GDP 2.58621
7 5LI9 ACP 2.58621
8 2I6A 5I5 2.58621
9 2QZX IVA VAL VAL STA ALA STA 3.01724
10 6G28 AR6 3.01724
11 4OTH DRN 3.01724
12 4WKC BIG 3.01724
13 3G5D 1N1 3.44828
14 5JZJ AN2 3.44828
15 1V7C HEY 3.44828
16 2BR6 HSL 3.44828
17 2WOE AR6 3.87931
18 1Q8Y ADP 3.87931
19 5LVP ATP 3.87931
20 2WLG SOP 4.18605
21 1X87 NAD 4.31034
22 3FYS PLM 4.7619
23 2PT9 S4M 5.17241
24 2P7Q GG6 5.26316
25 5HQA ACR 5.60345
26 6CGZ HL6 6.03448
27 2XK9 XK9 6.46552
28 3ZOK NAD 6.46552
29 4J56 FAD 6.46552
30 2GKS ADP 6.46552
31 4H3P ANP 8.18966
32 4UX9 ANP 8.62069
33 1FEC FAD 9.48276
34 1ZEM NAD 9.48276
35 5ODQ FAD 10.3448
36 2DXU BT5 12.5
37 4X9X OLA 15.0862
38 2J9D ADP 15.126
Pocket No.: 2; Query (leader) PDB : 1KR3; Ligand: 113; Similar sites found with APoc: 43
This union binding pocket(no: 2) in the query (biounit: 1kr3.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 2OFW ADX 1.92308
2 5FAL SKT 2.58621
3 5FAL COA 2.58621
4 3SLS ANP 2.58621
5 3O3R NAP 2.58621
6 3PDT ADP 2.58621
7 4ZS4 ATP 2.58621
8 1V8B ADN 3.01724
9 3NJ4 AFX 3.01724
10 2GMH FAD 3.01724
11 4UDK NDG 3.01724
12 4UDG NDG 3.01724
13 4UDK BMA NDG 3.01724
14 5DBX ANP 3.44828
15 3ORK AGS 3.44828
16 3E8N ATP 3.44828
17 3E8N VRA 3.44828
18 1P72 ADP 3.44828
19 4KS7 X4Z 3.87931
20 5OMY 9YE 3.87931
21 3ZCN ATP 4.31034
22 3AMN CBI 4.31034
23 3AMN CBK 4.31034
24 4GBM A3P 4.74138
25 1Z2P ACP 4.74138
26 1Z2P I3S 4.74138
27 5KJU 6TO 5.17241
28 6EOZ 58K 5.17241
29 6EOZ AKG 5.17241
30 2I7C AAT 5.17241
31 6FL8 TIY 5.60345
32 6FL8 ADP 5.60345
33 3GQI ACP 5.75221
34 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 7.32759
35 6F3M ADN 7.32759
36 3UG4 AHR 7.32759
37 4YGF AZM 9.05172
38 5KWY C3S 9.91379
39 2R5T ANP 10.3448
40 2BOY BHO 13.3621
41 1FQJ GDP 14.2857
42 1FQK GDP 14.2857
43 2PUL ACP 24.1379
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