Receptor
PDB id Resolution Class Description Source Keywords
5EOO 1.48 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF EXTENDED-SPECTRUM BETA-LACTAMASE BEL-1 (MONOCLINIC FORM) PSEUDOMONAS AERUGINOSA HYDROLASE EXTENDED-SPECTRUM BETA-LACTAMASE CITRATE NATIVEPSEUDOMONAS AERUGINOSA
Ref.: CRYSTAL STRUCTURE OF THE PSEUDOMONAS AERUGINOSA BEL EXTENDED-SPECTRUM BETA-LACTAMASE AND ITS COMPLEXES MOXALACTAM AND IMIPENEM. ANTIMICROB.AGENTS CHEMOTHER. V. 60 7189 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT C:301;
B:302;
A:304;
Valid;
Valid;
Valid;
none;
Atoms found MORE than expected: % Diff = 2;
none;
submit data
192.124 C6 H8 O7 C(C(=...
IPA D:303;
Invalid;
none;
submit data
60.095 C3 H8 O CC(C)...
CL D:301;
D:302;
A:302;
A:301;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
PGE A:303;
B:301;
Invalid;
Invalid;
none;
none;
submit data
150.173 C6 H14 O4 C(COC...
MRD A:305;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EOO 1.48 Å EC: 3.5.2.6 CRYSTAL STRUCTURE OF EXTENDED-SPECTRUM BETA-LACTAMASE BEL-1 (MONOCLINIC FORM) PSEUDOMONAS AERUGINOSA HYDROLASE EXTENDED-SPECTRUM BETA-LACTAMASE CITRATE NATIVEPSEUDOMONAS AERUGINOSA
Ref.: CRYSTAL STRUCTURE OF THE PSEUDOMONAS AERUGINOSA BEL EXTENDED-SPECTRUM BETA-LACTAMASE AND ITS COMPLEXES MOXALACTAM AND IMIPENEM. ANTIMICROB.AGENTS CHEMOTHER. V. 60 7189 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 5EOE - CIT C6 H8 O7 C(C(=O)O)C....
2 5EOO - CIT C6 H8 O7 C(C(=O)O)C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 5EOE - CIT C6 H8 O7 C(C(=O)O)C....
2 5EOO - CIT C6 H8 O7 C(C(=O)O)C....
50% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 5EOE - CIT C6 H8 O7 C(C(=O)O)C....
2 5EOO - CIT C6 H8 O7 C(C(=O)O)C....
3 3BFF - FPM C12 H15 N O5 S C[C@H]([C@....
4 5UJ3 - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
5 5UJ4 - SFR C12 H17 N O6 S C[C@H]([C@....
6 4QB8 - 1TE C16 H21 N3 O4 S2 C[C@@H]1[C....
7 3NY4 - SMX C18 H18 N6 O5 S2 Cn1c(nnn1)....
8 5TWE - CAZ C17 H19 N5 O7 S2 CC(C)(C(=O....
9 4XXR - JSC C22 H17 N2 O6 Ru S CC1([C@@H]....
10 3G31 Ki = 1.3 mM GF1 C12 H15 N O4 C[C@@H](C(....
11 3G34 Ki = 1.1 mM 1CE C12 H12 N6 O S C1CCc2c(c3....
12 3HLW - CE3 C16 H17 N5 O7 S2 CC(=O)OCC1....
13 3G30 Ki = 3.1 mM G30 C11 H9 F2 N O3 c1cc(c(cc1....
14 3HVF - PNK C16 H20 N2 O5 S CC1([C@@H]....
15 3G32 Ki = 0.194 mM 3G3 C11 H9 N5 O2 c1ccc2c(c1....
16 3G2Z Ki = 4.4 mM GZ2 C7 H9 N5 O C1CC(=CC(=....
17 3G35 Ki = 0.021 mM F13 C14 H10 F N5 O c1cc(cc(c1....
18 5FQJ - 6NT C6 H4 N4 O2 c1cc2c(cc1....
19 5FQK Kd = 15.8 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
20 5NE2 Ki = 84 pM DGL C5 H9 N O4 C(CC(=O)O)....
21 2ZD8 - MER C17 H27 N3 O5 S C[C@@H]1[C....
22 1VM1 - TAZ C10 H12 N4 O5 S C[C@@]1([C....
23 3MKE - CZ6 C16 H25 B N4 O6 S B1(O[C@H](....
24 4FH2 - 0RN C8 H11 N O5 S CC1([C@@H]....
25 3SOI - CIT C6 H8 O7 C(C(=O)O)C....
26 2Y91 - 98J C5 H8 O4 C(CO)C(=O)....
27 1PZP Ki = 480 uM FTA C16 H13 N7 c1ccc(cc1)....
28 1PZO Ki = 460 uM CBT C15 H13 Cl2 N5 c1cc(ccc1C....
29 1NY0 - NBF C14 H16 B N O4 B(CNC(=O)c....
30 1NXY - SM2 C14 H14 B N O5 S B([C@H](c1....
31 3P98 - CIT C6 H8 O7 C(C(=O)O)C....
32 1W7F - ICT C6 H8 O7 C([C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIT; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 HCA 0.576923 0.884615
3 MAH 0.44 0.807692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EOO; Ligand: CIT; Similar sites found: 66
This union binding pocket(no: 1) in the query (biounit: 5eoo.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VNI A2P 0.02945 0.41331 1.88679
2 2VNI FAD 0.02945 0.41331 1.88679
3 4XCL AGS 0.01873 0.40515 1.9305
4 2EFX NFA 0.001599 0.45402 2.26415
5 4I9B NAD 0.02339 0.40427 2.26415
6 2VGK REZ 0.008308 0.40172 2.26415
7 1YNQ NDP 0.01987 0.42383 2.64151
8 3O8M BGC 0.008359 0.42171 2.64151
9 3O8M GLC 0.008359 0.42171 2.64151
10 4CP8 MLI 0.01105 0.40667 2.64151
11 4AVB ACO 0.02751 0.40271 2.64151
12 5LKT BCO 0.03845 0.40035 2.64151
13 4FN4 NAD 0.03166 0.4114 2.75591
14 1B1C FMN 0.009205 0.42631 2.76243
15 1M2W NAD 0.005434 0.44412 3.01887
16 1LJ8 NAD 0.005071 0.44323 3.01887
17 2IHK CSF 0.02755 0.41039 3.01887
18 2C4J GSO 0.04329 0.40593 3.21101
19 1RQL VSO 0.008783 0.41635 3.39623
20 2P4S DIH 0.009962 0.41478 3.39623
21 2HKJ RDC 0.02729 0.41101 3.77358
22 2NXW TPP 0.03283 0.40881 3.77358
23 3W6C NAG NAG 0.03231 0.41033 3.82514
24 1PNO NAP 0.02644 0.41411 3.88889
25 2OOR TXP 0.02468 0.41085 4.02299
26 3H8C NSZ 0.04617 0.40241 4.09091
27 5K8B PDG 0.01053 0.42764 4.15094
28 2IV3 UDP 0.02451 0.40595 4.15094
29 2XBL M7P 0.01145 0.40883 4.54545
30 4K79 GAL A2G 0.01436 0.40577 4.54545
31 2H92 C5P 0.01294 0.41455 5.02283
32 4FE2 AIR 0.009367 0.41124 5.09804
33 1YQS BSA 0.0001648 0.54087 5.28302
34 3OZ2 FAD 0.04649 0.40823 5.28302
35 4WZV E40 0.02532 0.41439 5.625
36 5UAV NDP 0.01712 0.42227 5.66038
37 1YC4 43P 0.006441 0.4211 5.66038
38 1HZP DAO 0.04105 0.42016 5.66038
39 1XDY MTE 0.02121 0.40522 5.66038
40 1KDO C 0.01207 0.42322 5.72687
41 2OGA PGU 0.004268 0.44834 6.03774
42 4GYS MLI 0.01287 0.4016 6.03774
43 1EWY FAD 0.01612 0.41787 6.12245
44 3CRZ NAP 0.01243 0.43695 6.22568
45 1QX4 FAD 0.03604 0.41201 6.41509
46 1QR0 COA 0.007614 0.42589 6.57895
47 4KQR VPP 0.000001995 0.62076 6.79245
48 1D6Z HY1 0.002351 0.4268 7.54717
49 4WK0 ARG GLY ASP 0.01731 0.40751 7.54717
50 1TXR BES 0.0334 0.40291 7.54717
51 1XL8 OCB 0.03103 0.40079 7.54717
52 1QM5 GLC GLC GLC PO4 SGC GLC 0.04395 0.40127 7.92453
53 4OYA 1VE 0.04599 0.42568 8.30189
54 4RKC PMP 0.01501 0.41323 8.67924
55 3HYW DCQ 0.01669 0.40393 8.67924
56 5FA6 FMN 0.03563 0.43642 9.0566
57 5FA6 NAP 0.03631 0.43642 9.0566
58 5FA6 FAD 0.03563 0.43642 9.0566
59 5F2T PLM 0.03066 0.40575 9.0566
60 4H2D FMN 0.01024 0.42887 10.303
61 4N8I COA 0.04173 0.40546 10.566
62 3PC3 P1T 0.01818 0.40447 10.566
63 4ZFL 4NK 0.003603 0.45368 11.5385
64 4ZYB 4SQ 0.00712 0.41716 13.4328
65 4K91 SIN 0.0000756 0.47528 17.7358
66 3HUN ZZ7 0.000002911 0.59844 21.5094
Pocket No.: 2; Query (leader) PDB : 5EOO; Ligand: CIT; Similar sites found: 14
This union binding pocket(no: 2) in the query (biounit: 5eoo.bio3) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WZ8 3W7 0.04603 0.40366 3.01887
2 1H0H MGD 0.04573 0.40019 3.01887
3 3FMI KAP 0.01956 0.4124 3.18725
4 3GDN FAD 0.04913 0.40108 3.77358
5 1D4O NAP 0.0281 0.40946 3.80435
6 1P0F NAP 0.02801 0.41039 6.03774
7 2ED4 FAD 0.02282 0.42318 6.04027
8 4H8N NDP 0.03608 0.40788 6.41509
9 4ZH7 FUC GAL NAG GAL FUC 0.01789 0.40179 6.41509
10 4B7P 9UN 0.02937 0.42252 6.52174
11 2VBA P4T 0.03478 0.40105 7.92453
12 2GJP BGC GLC DAF GLC GLC GLC DAF 0.0397 0.43243 10.1887
13 1ZPD DPX 0.04447 0.40152 13.2075
14 1IZE IVA VAL VAL STA ALA STA 0.02844 0.405 13.5849
Pocket No.: 3; Query (leader) PDB : 5EOO; Ligand: CIT; Similar sites found: 13
This union binding pocket(no: 3) in the query (biounit: 5eoo.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3PDB PMP 0.0175 0.40241 1.50943
2 4UI8 IY5 0.02688 0.41582 2.6178
3 4PYW ACE THR THR ALA ILE NH2 0.02169 0.40898 3.01887
4 3PP0 03Q 0.03331 0.40361 3.01887
5 4YJI TYL 0.01968 0.40113 3.39623
6 3HXU A5A 0.02028 0.41752 3.77358
7 3RSC TYD 0.0179 0.41589 4.5283
8 2ZTG A5A 0.02198 0.40823 4.5283
9 1NE7 16G 0.01348 0.40112 4.5283
10 2GFD RDA 0.01783 0.41486 5.50847
11 5UAV TFB 0.03609 0.41386 5.66038
12 2ZKJ ADP 0.03718 0.41387 6.41509
13 4EAY CS2 0.02366 0.40094 10.9434
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