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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 LESS than expected: % Diff = 0;
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 38 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 32 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 (42)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 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 6B68 - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
7 6B6F - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
8 6B69 - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
9 6B6A - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
10 4QB8 - 1TE C16 H21 N3 O4 S2 C[C@@H]1[C....
11 6B6C - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
12 6B6D - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
13 3NY4 - SMX C18 H18 N6 O5 S2 Cn1c(nnn1)....
14 6B6E - 9F2 C18 H18 N8 O7 S3 CN1C(=NC(=....
15 6CYU - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
16 5TWE - CAZ C17 H19 N5 O7 S2 CC(C)(C(=O....
17 4XXR - JSC C22 H17 N2 O6 Ru S CC1([C@@H]....
18 3G31 Ki = 1.3 mM GF1 C12 H15 N O4 C[C@@H](C(....
19 3G34 Ki = 1.1 mM 1CE C12 H12 N6 O S C1CCc2c(c3....
20 3HLW - CE3 C16 H17 N5 O7 S2 CC(=O)OCC1....
21 3G30 Ki = 3.1 mM G30 C11 H9 F2 N O3 c1cc(c(cc1....
22 6CYQ - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
23 3HVF - PNK C16 H20 N2 O5 S CC1([C@@H]....
24 3G32 Ki = 0.194 mM 3G3 C11 H9 N5 O2 c1ccc2c(c1....
25 3G2Z Ki = 4.4 mM GZ2 C7 H9 N5 O C1CC(=CC(=....
26 6BU3 Ki = 0.28 uM 3GK C16 H10 F3 N7 O c1cc(cc(c1....
27 3G35 Ki = 0.021 mM F13 C14 H10 F N5 O c1cc(cc(c1....
28 5FQJ - 6NT C6 H4 N4 O2 c1cc2c(cc1....
29 5FQK Kd = 15.8 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
30 5NE2 Ki = 84 pM DGL C5 H9 N O4 C(CC(=O)O)....
31 2ZD8 - MER C17 H27 N3 O5 S C[C@@H]1[C....
32 1VM1 - TAZ C10 H12 N4 O5 S C[C@@]1([C....
33 3MKE - CZ6 C16 H25 B N4 O6 S B1(O[C@H](....
34 4FH2 - 0RN C8 H11 N O5 S CC1([C@@H]....
35 3SOI - CIT C6 H8 O7 C(C(=O)O)C....
36 2Y91 - 98J C5 H8 O4 C(CO)C(=O)....
37 1PZP Ki = 480 uM FTA C16 H13 N7 c1ccc(cc1)....
38 1PZO Ki = 460 uM CBT C15 H13 Cl2 N5 c1cc(ccc1C....
39 1NY0 - NBF C14 H16 B N O4 B(CNC(=O)c....
40 1NXY - SM2 C14 H14 B N O5 S B([C@H](c1....
41 3P98 - CIT C6 H8 O7 C(C(=O)O)C....
42 1W7F - ICT C6 H8 O7 C([C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIT; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 7QD 0.653846 0.958333
3 HCA 0.576923 0.884615
4 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 with APoc: 87
This union binding pocket(no: 1) in the query (biounit: 5eoo.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 2VNI FAD 1.88679
2 2VNI A2P 1.88679
3 4XCL AGS 1.9305
4 2EFX NFA 2.26415
5 4I9B NAD 2.26415
6 2VGK REZ 2.26415
7 1YNQ NDP 2.64151
8 3O8M GLC 2.64151
9 3O8M BGC 2.64151
10 4CP8 MLI 2.64151
11 5ETJ IM5 2.64151
12 4AVB ACO 2.64151
13 5LKT BCO 2.64151
14 6CI9 NAP 2.7027
15 4FN4 NAD 2.75591
16 1B1C FMN 2.76243
17 1M2W NAD 3.01887
18 1LJ8 NAD 3.01887
19 2IHK CSF 3.01887
20 4JTA NAP 3.01887
21 4NZF ARB 3.01887
22 2C4J GSO 3.21101
23 1RQL VSO 3.39623
24 2P4S DIH 3.39623
25 4IPE ANP 3.39623
26 3IAE D7K 3.77358
27 2HKJ RDC 3.77358
28 2NXW TPP 3.77358
29 5UCD NAP 3.77358
30 3W6C NAG NAG 3.82514
31 1PNO NAP 3.88889
32 1U7Z PMT 3.9823
33 2OOR TXP 4.02299
34 3H8C NSZ 4.09091
35 5K8B PDG 4.15094
36 2IV3 UDP 4.15094
37 4K79 GAL A2G 4.54545
38 4WJT NAG 4.79042
39 2H92 C5P 5.02283
40 4FE2 AIR 5.09804
41 1YQS BSA 5.28302
42 3OZ2 FAD 5.28302
43 2OAT PFM 5.28302
44 2GFD RDA 5.50847
45 5UAV NDP 5.66038
46 1YC4 43P 5.66038
47 1HZP DAO 5.66038
48 2XN2 GLA 5.66038
49 1XDY MTE 5.66038
50 3X44 PUS 5.72289
51 1KDO C 5.72687
52 2OGA PGU 6.03774
53 4GYS MLI 6.03774
54 2ED4 FAD 6.04027
55 1EWY FAD 6.12245
56 3CRZ NAP 6.22568
57 1QX4 FAD 6.41509
58 4H8N NDP 6.41509
59 1QR0 COA 6.57895
60 4KQR VPP 6.79245
61 5UC4 83S 6.81818
62 3WIR BGC 7.16981
63 3IHB GLU 7.45614
64 1D6Z HY1 7.54717
65 4WK0 ARG GLY ASP 7.54717
66 1TXR BES 7.54717
67 1SC3 MLI 7.86517
68 2YFO GLA 7.92453
69 2YFO GAL 7.92453
70 1QM5 GLC GLC GLC PO4 SGC GLC 7.92453
71 4OYA 1VE 8.30189
72 5J6A P46 8.30189
73 4RKC PMP 8.67924
74 3HYW DCQ 8.67924
75 5FA6 NAP 9.0566
76 5FA6 FAD 9.0566
77 5FA6 FMN 9.0566
78 5F2T PLM 9.0566
79 4H2D FMN 10.303
80 4N8I COA 10.566
81 3PC3 P1T 10.566
82 2O1C PPV 10.6667
83 2C9O ADP 11.3208
84 4ZFL 4NK 11.5385
85 4K91 SIN 17.7358
86 3HUN ZZ7 21.5094
87 2QE0 NAP 22.2642
Pocket No.: 2; Query (leader) PDB : 5EOO; Ligand: CIT; Similar sites found with APoc: 22
This union binding pocket(no: 2) in the query (biounit: 5eoo.bio3) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 2BD0 NAP 1.22951
2 3MHP FAD 2.26415
3 3CQD ATP 3.01887
4 4WZ8 3W7 3.01887
5 1H0H MGD 3.01887
6 3GDN FAD 3.77358
7 1D4O NAP 3.80435
8 6GNF QPS 4.5283
9 4WZV E40 5.625
10 5UAV TFB 5.66038
11 6GAQ FMN 5.84416
12 1P0F NAP 6.03774
13 4ZH7 FUC GAL NAG GAL FUC 6.41509
14 4B7P 9UN 6.52174
15 5U19 827 6.79245
16 5U19 SAH 6.79245
17 2HVW DCP 7.06522
18 2I8T GDD 7.18563
19 1XL8 OCB 7.54717
20 2VBA P4T 7.92453
21 1ZPD DPX 13.2075
22 1IZE IVA VAL VAL STA ALA STA 13.5849
Pocket No.: 3; Query (leader) PDB : 5EOO; Ligand: CIT; Similar sites found with APoc: 25
This union binding pocket(no: 3) in the query (biounit: 5eoo.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 6FX2 FUC C4W NAG BMA MAN NAG GAL None
2 2VZZ SCA None
3 3PDB PMP 1.50943
4 5V59 8X1 3.01887
5 4PYW ACE THR THR ALA ILE NH2 3.01887
6 4WXG 2BO 3.01887
7 3PP0 03Q 3.01887
8 5VKM GAL SIA 3.39623
9 4YJI TYL 3.39623
10 3HXU A5A 3.77358
11 3DST GRG 4.15094
12 2YVO AMP 4.3956
13 3RSC TYD 4.5283
14 2ZTG A5A 4.5283
15 1NE7 16G 4.5283
16 5F1R 42O 4.64135
17 1CZA G6P 6.41509
18 6AM8 PLT 7.54717
19 2ZA5 2FF 7.7551
20 5OYA CAP 10.0719
21 4EAY CS2 10.9434
22 2IMP NAI 11.3208
23 4K30 NLG 11.875
24 2BVE PH5 15.126
25 5LXT GTP 25.6604
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