Receptor
PDB id Resolution Class Description Source Keywords
3WXC 2.1 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF IMP-1 METALLO-BETA-LACTAMASE COMPLEXED AMINOPHTALIC ACID INHIBITOR PSEUDOMONAS AERUGINOSA LACTAMASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: X-RAY CRYSTALLOGRAPHIC ANALYSIS OF IMP-1 METALLO-BETA-LACTAMASE COMPLEXED WITH A 3-AMINOPHTH DERIVATIVE, STRUCTURE-BASED DRUG DESIGN, AND SYNTHE 3,6-DISUBSTITUTED PHTHALIC ACID DERIVATIVE INHIBITO BIOORG.MED.CHEM.LETT. V. 24 4891 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:302;
B:301;
A:301;
B:302;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
C93 A:303;
B:303;
 Valid;
Valid;
 none;
none;
 submit data
265.262 C13 H15 N O5 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JJE 1.8 Å EC: 3.5.2.6 IMP-1 METALLO BETA-LACTAMASE FROM PSEUDOMONAS AERUGINOSA IN WITH A BIARYL SUCCINIC ACID INHIBITOR (11) PSEUDOMONAS AERUGINOSA METALLO-BETA-LACTAMASE INHIBITOR SUCCINIC ACID INHIBITOR IMETALLO-BETA-LACTAMASE HYDROLASE
Ref.: SUCCINIC ACIDS AS POTENT INHIBITORS OF PLASMID-BORN METALLO-BETA-LACTAMASE. J.BIOL.CHEM. V. 276 31913 2001
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 48 families.
1 1JJT ic50 = 0.009 uM BDS C20 H18 O8 c1cc2c(cc1....
2 5EV8 - 3R9 C7 H11 N O2 S3 C1[C@@H](N....
3 3WXC - C93 C13 H15 N O5 c1cc(c(c(c....
4 2DOO Kd = 67 nM C4H C19 H27 N3 O3 S2 CN(C)c1ccc....
5 4F6Z - FLC C6 H5 O7 C(C(=O)[O-....
6 1DD6 - MCI C19 H19 N5 O3 S2 c1ccc(cc1)....
7 5EWA Ki = 15 uM 9BZ C9 H15 N O2 S3 CC1([C@H](....
8 1JJE ic50 = 0.0037 uM BYS C19 H18 O6 c1ccc(cc1)....
9 4UAM - FLC C6 H5 O7 C(C(=O)[O-....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 41 families.
1 6R73 - LMP C17 H27 N3 O6 S C[C@H]1[C@....
2 6RZR - 8YF C12 H19 N3 O5 S [H]/N=C/NC....
3 6RZS - LHT C22 H27 N3 O8 S C[C@@H]1[C....
4 1JJT ic50 = 0.009 uM BDS C20 H18 O8 c1cc2c(cc1....
5 5EV8 - 3R9 C7 H11 N O2 S3 C1[C@@H](N....
6 3WXC - C93 C13 H15 N O5 c1cc(c(c(c....
7 2DOO Kd = 67 nM C4H C19 H27 N3 O3 S2 CN(C)c1ccc....
8 4F6Z - FLC C6 H5 O7 C(C(=O)[O-....
9 1DD6 - MCI C19 H19 N5 O3 S2 c1ccc(cc1)....
10 5EWA Ki = 15 uM 9BZ C9 H15 N O2 S3 CC1([C@H](....
11 1JJE ic50 = 0.0037 uM BYS C19 H18 O6 c1ccc(cc1)....
12 4UAM - FLC C6 H5 O7 C(C(=O)[O-....
50% Homology Family (108)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 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 6D1H Ki = 190.2 uM KED C10 H10 N O4 P c1ccc2c(c1....
4 6V1M - QNA C10 H9 B F O5 [B-]1([C@@....
5 6OVZ - N9M C9 H9 N O5 c1ccc(cc1)....
6 6D1B Ki = 123.7 uM FUJ C11 H11 O6 P COc1ccc2c(....
7 6LJ6 ic50 = 11.1 uM EFF C10 H18 N2 O2 S C[C@H](CS)....
8 6LJ8 ic50 = 19.8 uM EG0 C11 H19 N O3 S C[C@H](CS)....
9 4RL0 - 3S0 C16 H18 N4 O9 S CO/N=C(/c1....
10 5O2E - 3S0 C16 H18 N4 O9 S CO/N=C(/c1....
11 5YPN - LMP C17 H27 N3 O6 S C[C@H]1[C@....
12 6NY7 - L8J C10 H8 Br2 N O4 P c1c(cc(c2c....
13 6LJ0 ic50 = 6.9 uM EER C10 H17 N O3 S C[C@H](CS)....
14 5YPK - HIW C12 H19 N3 O5 S [H]/N=CNCC....
15 5O2F - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
16 6D1E - XJE C12 H13 O6 P Cc1cc2c(c(....
17 6D1D Ki = 33.8 uM GTV C12 H13 O5 P Cc1cc(c2c(....
18 4RL2 - 3S3 C16 H20 N3 O5 S C[C@@H]1CS....
19 6RMF - K9B C19 H29 B N3 O6 [B-]1([C@H....
20 6EFJ Ki = 477 uM O5E C15 H14 N6 O c1ccc(cc1)....
21 6D1I Ki = 81 uM T6Z C11 H12 N O4 P CN1c2ccccc....
22 5YPI - 8YF C12 H19 N3 O5 S [H]/N=C/NC....
23 5ZGE - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
24 6LJ5 ic50 = 4.9 uM EF0 C10 H17 N O3 S C[C@H](CS)....
25 5ZGR - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
26 6LJ2 ic50 = 4.6 uM EKX C14 H17 N O3 S C[C@H](CS)....
27 6MDU Ki = 56 uM N1G C17 H13 N7 O c1ccc(cc1)....
28 5YPM - 8YL C17 H27 N3 O6 S C[C@@H]1[C....
29 4EYF - PNK C16 H20 N2 O5 S CC1([C@@H]....
30 4EYB - 0WO C19 H21 N3 O6 S Cc1c(c(no1....
31 5ZGQ - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
32 6D1F - P9T C10 H7 F2 O5 P c1c(cc(c2c....
33 6O3R - XJE C12 H13 O6 P Cc1cc2c(c(....
34 6LIZ ic50 = 20.4 uM EEO C11 H19 N O3 S C[C@H](CS)....
35 6LIP ic50 = 75 uM EEL C9 H15 N O3 S2 C1C[C@@H](....
36 6D1A Ki = 44.3 uM TWB C12 H13 O5 P Cc1cc2c(cc....
37 4EYL - 0RV C17 H25 N3 O6 S CC1=C(C(=N....
38 6LJ7 ic50 = 27.9 uM EFR C11 H20 N2 O2 S C[C@H](CS)....
39 6D1K Ki = 741.3 uM M3Q C10 H10 N O3 P c1cc2cccnc....
40 4EY2 - 0RM C17 H22 N2 O7 S CC1([C@@H]....
41 6D1J Ki = 56.2 uM 7SX C12 H14 N O4 P Cc1cc(c2c(....
42 6TGD - N8Q C12 H14 N4 O S c1cc(cnc1)....
43 6LJ4 ic50 = 28.4 uM EF9 C10 H17 N O3 S C[C@H](CS)....
44 6OL8 - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
45 5YPL - HIW C12 H19 N3 O5 S [H]/N=CNCC....
46 6LJ1 ic50 = 4.6 uM EEX C14 H17 N O3 S C[C@H](CS)....
47 6D1C - VKE C11 H9 O7 P c1c2c(cc3c....
48 5ZGP - ZZ7 C16 H21 N3 O5 S CC1([C@@H]....
49 5ZGI - SIN C4 H6 O4 C(CC(=O)O)....
50 6D1G Ki = 34.2 uM YKG C11 H10 Br O5 P Cc1cc2c(c(....
51 5N4T ic50 = 1.06 uM R59 C15 H18 N2 O3 S C[C@H](CS)....
52 6DD0 Ki = 3.3 uM P9T C10 H7 F2 O5 P c1c(cc(c2c....
53 5Y6D ic50 = 54.8 nM 8PL C12 H14 F N O3 S C[C@H](CS)....
54 6RPN ic50 = 0.2 uM KDZ C16 H16 B O5 S [B-]1([C@H....
55 5FQC ic50 = 0.003 uM OK3 C17 H18 B N2 O6 [B-]1([C@H....
56 6TM9 ic50 = 0.23 uM 9NW C16 H21 Cl2 N5 O2 S c1cc(c(cc1....
57 5NI0 ic50 = 1.8 uM 8XW C14 H21 O4 P S CC(=O)SC[C....
58 5NHZ ic50 = 4.7 uM 8XZ C13 H19 O4 P S CC(=O)SC[C....
59 6JN6 Ki = 0.07 uM BY0 C14 H18 B N O4 S B([C@@H](C....
60 2WHG - FLC C6 H5 O7 C(C(=O)[O-....
61 5LCA ic50 = 32.8 uM B06 C16 H10 F3 N O3 c1cc(cc(c1....
62 6EW3 ic50 = 0.04 uM S3C C9 H5 Cl3 O2 S c1cc(c(c(c....
63 6O5T Ki = 0.316 uM L8J C10 H8 Br2 N O4 P c1c(cc(c2c....
64 5LSC ic50 = 20 uM 752 C18 H13 N5 O3 S2 c1ccc(c(c1....
65 6HF5 ic50 = 6.7 uM G1N C9 H7 N3 O4 S2 c1cc(cnc1)....
66 5ACW Kd = 145 uM RHU C4 H4 F3 N3 S Cn1c(nnc1S....
67 5LM6 ic50 = 7.7 uM H32 C15 H10 F N O4 c1cc2c(c(c....
68 6TGI Ki = 41 uM N8Z C9 H12 Cl N5 S CCn1c(nnc1....
69 5Y6E ic50 = 13.7 nM 8PO C12 H15 N O4 S C[C@H](CS)....
70 5MXR ic50 = 6.2 uM JTY C10 H8 N2 O4 S2 c1ccc(cc1)....
71 6SP7 ic50 = 0.026 uM K9B C19 H29 B N3 O6 [B-]1([C@H....
72 5LCH ic50 = 20.3 uM 6TU C19 H17 N O4 COc1cccc(c....
73 5MXQ ic50 = 1.9 uM U8K C12 H10 N2 O4 S c1ccc(cc1)....
74 6J8R Ki = 0.76 uM BHU C5 H12 B N O3 S B(CNC(=O)[....
75 2YZ3 Ki = 220 nM M5P C12 H16 O2 S c1ccc(cc1)....
76 5MM9 ic50 = 0.38 uM 8SH C15 H25 O3 P S CCOP(=O)([....
77 6YRP Kd = 389 nM PJB C17 H16 N4 O4 S COc1ccc(c(....
78 6DD1 Ki = 22.3 uM M3Q C10 H10 N O3 P c1cc2cccnc....
79 6ZGM - QKK C12 H11 F2 N7 O5 S2 [H]/N=C(N)....
80 5ACX Kd = 9 uM WL3 C14 H9 F O3 c1ccc(c(c1....
81 5LCF ic50 = 17.8 uM 6TJ C15 H11 N O3 c1ccc(cc1)....
82 5N4S ic50 = 0.055 uM R38 C15 H18 N2 O3 S C[C@H](CS)....
83 6V1P - QNA C10 H9 B F O5 [B-]1([C@@....
84 6EUM ic50 = 0.3 uM BY5 C9 H5 F3 O2 S c1cc(c(c(c....
85 6EWE ic50 = 3.1 uM C0W C11 H8 O2 S2 c1ccc2c(c1....
86 6F2N ic50 = 0.2 uM CF8 C20 H16 O2 S c1ccc2cc(c....
87 1MQO - CIT C6 H8 O7 C(C(=O)O)C....
88 5FQB ic50 = 0.3 uM OK3 C17 H18 B N2 O6 [B-]1([C@H....
89 4TYT ic50 = 0.02 uM S3C C9 H5 Cl3 O2 S c1cc(c(c(c....
90 5N55 Kd = 1.03 uM 8NN C21 H16 Cl N3 O4 c1ccc2c(c1....
91 5N58 Kd = 0.8 uM 93W C21 H16 Cl N3 O4 c1ccc2c(c1....
92 5LE1 ic50 = 10.6 uM 6UW C16 H11 Cl F N O3 c1cc2c(c(c....
93 6TMC ic50 = 0.53 uM NL5 C14 H19 N3 O3 S CC(C)OCc1c....
94 6R73 - LMP C17 H27 N3 O6 S C[C@H]1[C@....
95 6RZR - 8YF C12 H19 N3 O5 S [H]/N=C/NC....
96 6RZS - LHT C22 H27 N3 O8 S C[C@@H]1[C....
97 5NDB - 8TW C7 H8 Cl2 O4 S C1=S[C@H]2....
98 1JJT ic50 = 0.009 uM BDS C20 H18 O8 c1cc2c(cc1....
99 5EV8 - 3R9 C7 H11 N O2 S3 C1[C@@H](N....
100 3WXC - C93 C13 H15 N O5 c1cc(c(c(c....
101 2DOO Kd = 67 nM C4H C19 H27 N3 O3 S2 CN(C)c1ccc....
102 4F6Z - FLC C6 H5 O7 C(C(=O)[O-....
103 1DD6 - MCI C19 H19 N5 O3 S2 c1ccc(cc1)....
104 5EWA Ki = 15 uM 9BZ C9 H15 N O2 S3 CC1([C@H](....
105 1JJE ic50 = 0.0037 uM BYS C19 H18 O6 c1ccc(cc1)....
106 4UAM - FLC C6 H5 O7 C(C(=O)[O-....
107 4EXS Ki = 39 uM X8Z C9 H15 N O3 S C[C@H](CS)....
108 1M2X Ki ~ 85 uM MCO C9 H15 N O3 S C[C@H](CS)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: C93; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 C93 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: C93; Similar ligands found: 136
No: Ligand Similarity coefficient
1 IQW 0.9355
2 3WJ 0.9352
3 4NR 0.9348
4 Q0K 0.9304
5 1CY 0.9265
6 KP2 0.9244
7 22L 0.9193
8 3JN 0.9192
9 GFE 0.9143
10 CP6 0.9132
11 3JM 0.9102
12 LP8 0.9068
13 EF2 0.9053
14 S0G 0.9042
15 FMQ 0.9021
16 3JL 0.9014
17 0OK 0.9013
18 96R 0.8998
19 CC5 0.8990
20 TGW 0.8983
21 2AN 0.8983
22 M4B 0.8959
23 4MP 0.8959
24 Y70 0.8950
25 RVE 0.8949
26 BIE 0.8939
27 C2M 0.8934
28 6EL 0.8933
29 CP7 0.8924
30 5AD 0.8922
31 92O 0.8918
32 JFS 0.8910
33 HBI 0.8908
34 PZ8 0.8904
35 NYJ 0.8903
36 Q5M 0.8899
37 BGN 0.8892
38 NDG 0.8891
39 H4B 0.8889
40 5V7 0.8888
41 5I5 0.8877
42 DFL 0.8876
43 9FH 0.8876
44 54X 0.8861
45 KOM 0.8860
46 NAG 0.8857
47 F4U 0.8851
48 CUH 0.8847
49 15Q 0.8846
50 3WN 0.8846
51 3WO 0.8846
52 8OB 0.8839
53 L3L 0.8832
54 B52 0.8830
55 JO5 0.8826
56 KF5 0.8823
57 7VF 0.8820
58 3WK 0.8818
59 38B 0.8816
60 VBC 0.8813
61 MUR 0.8796
62 4AB 0.8796
63 CU8 0.8793
64 S1D 0.8793
65 1Q4 0.8789
66 3DE 0.8784
67 H2B 0.8778
68 TCL 0.8773
69 BPY 0.8770
70 A1Y 0.8769
71 B61 0.8765
72 3Y7 0.8763
73 5DE 0.8761
74 LVY 0.8753
75 AU8 0.8752
76 A3Q 0.8750
77 ADN 0.8749
78 JSX 0.8747
79 8D6 0.8741
80 GEN 0.8737
81 0J4 0.8736
82 BIO 0.8734
83 96Z 0.8733
84 TYP 0.8730
85 XFE 0.8729
86 V13 0.8723
87 8MP 0.8722
88 FB4 0.8720
89 XIF XYP 0.8716
90 MEX 0.8706
91 GAT 0.8705
92 9FG 0.8704
93 3UG 0.8701
94 EI1 0.8698
95 BHS 0.8696
96 8OE 0.8695
97 QZ8 0.8694
98 7L4 0.8688
99 CHQ 0.8686
100 ARJ 0.8683
101 OA4 0.8669
102 CG 0.8668
103 H75 0.8664
104 X0T 0.8652
105 J84 0.8650
106 6DE 0.8638
107 Q8G 0.8637
108 JOB 0.8637
109 977 0.8632
110 XYP XIF 0.8632
111 KW7 0.8631
112 A7K 0.8629
113 TR4 0.8627
114 47X 0.8622
115 CDY 0.8622
116 LOG 0.8620
117 FT6 0.8619
118 1BW 0.8611
119 NAR 0.8590
120 1U7 0.8589
121 GDL 0.8584
122 XYP XYS 0.8581
123 4GP 0.8580
124 AVA 0.8575
125 2JX 0.8572
126 XDL XYP 0.8563
127 XYP XDN 0.8561
128 ELH 0.8560
129 6J3 0.8553
130 4MX 0.8552
131 MOK 0.8543
132 7MF 0.8540
133 MPK 0.8540
134 Q8D 0.8538
135 XDN XYP 0.8531
136 LWS 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JJE; Ligand: BYS; 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: 1jje.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1JJE; Ligand: BYS; 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: 1jje.bio3) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1JJE; Ligand: BYS; 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: 1jje.bio3) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1JJE; Ligand: BYS; 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: 1jje.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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