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Receptor
PDB id Resolution Class Description Source Keywords
5TG5 1.75 Å EC: 3.5.2.6 OXA-24/40 IN COMPLEX WITH BORONIC ACID BA8 ACINETOBACTER BAUMANNII INHIBITOR COMPLEX LACTAMASE OXA HYDROLASE-HYDROLASE INHICOMPLEX
Ref.: EXPLORING THE POTENTIAL OF BORONIC ACIDS AS INHIBIT OXA-24/40 BETA-LACTAMASE. PROTEIN SCI. V. 26 515 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:303;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
BCT A:306;
A:304;
A:305;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
61.017 C H O3 C(=O)...
JW8 A:301;
A:302;
Invalid;
Valid;
none;
none;
submit data
241.072 C9 H12 B N O4 S B(c1c...
MEE A:307;
Invalid;
none;
submit data
48.107 C H4 S CS
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TG5 1.75 Å EC: 3.5.2.6 OXA-24/40 IN COMPLEX WITH BORONIC ACID BA8 ACINETOBACTER BAUMANNII INHIBITOR COMPLEX LACTAMASE OXA HYDROLASE-HYDROLASE INHICOMPLEX
Ref.: EXPLORING THE POTENTIAL OF BORONIC ACIDS AS INHIBIT OXA-24/40 BETA-LACTAMASE. PROTEIN SCI. V. 26 515 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 38 families.
1 5TG5 - JW8 C9 H12 B N O4 S B(c1ccc(cc....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 4K0W - CIT C6 H8 O7 C(C(=O)O)C....
2 6N6T - FLC C6 H5 O7 C(C(=O)[O-....
3 4JF5 - FLC C6 H5 O7 C(C(=O)[O-....
4 5TG5 - JW8 C9 H12 B N O4 S B(c1ccc(cc....
50% Homology Family (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 5QAE ic50 = 130 uM Q4G C13 H9 F O2 c1cc(cc(c1....
2 5QAW ic50 = 110 uM TVC C17 H12 O2 c1ccc2cc(c....
3 5QAJ ic50 = 330 uM VBC C13 H11 N O2 c1cc(cc(c1....
4 5QB2 ic50 = 110 uM U3M C25 H16 N2 O2 c1cc2ccc(c....
5 5QAV ic50 = 36 uM L43 C14 H10 N4 O2 c1cc(cc(c1....
6 5QAK ic50 = 390 uM AV4 C15 H15 N O2 CN(C)c1ccc....
7 5QAS ic50 = 520 uM CVF C17 H17 N O3 CC(=O)NCCc....
8 5QAZ ic50 = 310 uM Q2S C15 H11 N O2 c1cc(cc(c1....
9 5QAP ic50 = 35 uM AV7 C15 H13 N O3 CC(=O)Nc1c....
10 5QB1 ic50 = 2.9 uM F1C C23 H20 N2 O4 CC(=O)Nc1c....
11 5QAU ic50 = 60 uM V7V C14 H10 N4 O2 c1cc(cc(c1....
12 5QAC ic50 = 150 uM U4J C14 H12 O3 COc1ccc(cc....
13 5DTT ic50 = 250 uM 5F5 C10 H7 N O2 S c1cc(cc(c1....
14 5QAR ic50 = 230 uM QIU C17 H17 N O3 CC(=O)NCCc....
15 5QAT ic50 = 250 uM T7O C16 H14 O4 CC(=O)OCc1....
16 5QAD ic50 = 130 uM WVV C13 H9 F O2 c1ccc(c(c1....
17 5QA9 ic50 = 900 uM QKU C14 H12 O3 c1cc(cc(c1....
18 5QAN ic50 = 110 uM M8Q C15 H15 N O4 S CS(=O)(=O)....
19 5QAH ic50 = 260 uM EFX C15 H12 O4 COC(=O)c1c....
20 5QAQ ic50 = 450 uM S1C C15 H13 N O3 CC(=O)Nc1c....
21 5DTK ic50 = 18 uM 5F3 C17 H12 N2 O2 c1cnccc1c2....
22 5QB0 ic50 = 35 uM AVA C12 H9 N O2 c1ccnc(c1)....
23 5QAF ic50 = 360 uM S1D C13 H9 F O2 c1cc(cc(c1....
24 5QA4 ic50 = 90 uM TI7 C14 H12 O2 Cc1ccccc1c....
25 5QAA ic50 = 250 uM EAJ C14 H12 O3 COc1ccccc1....
26 5QAO ic50 = 450 uM Z8R C15 H15 N O4 S CS(=O)(=O)....
27 5QAB ic50 = 360 uM XEV C14 H12 O3 COc1cccc(c....
28 5QA7 ic50 = 110 uM IQQ C13 H10 O3 c1cc(cc(c1....
29 5QAI ic50 = 120 uM VM7 C14 H12 O4 S CS(=O)(=O)....
30 5QB3 ic50 = 2.9 uM AVM C24 H18 N2 O3 CC(=O)Nc1c....
31 5QA5 ic50 = 170 uM L5D C14 H12 O2 Cc1cccc(c1....
32 5QA8 ic50 = 470 uM JSX C13 H10 O3 c1cc(cc(c1....
33 5QAL ic50 = 180 uM TVZ C14 H11 N O3 c1cc(cc(c1....
34 5DVA ic50 = 250 uM 5FL C12 H9 N O2 c1cc(cc(c1....
35 5QAY ic50 = 500 uM X6P C12 H11 N O2 Cn1cccc1c2....
36 5QA6 ic50 = 50 uM AUV C13 H10 O3 c1ccc(c(c1....
37 5QAM ic50 = 370 uM GA6 C14 H13 N O4 S CS(=O)(=O)....
38 5DTS ic50 = 240 uM 5F8 C12 H9 N O2 c1cc(cc(c1....
39 5QAX ic50 = 240 uM Q92 C16 H11 N O2 c1cc(cc(c1....
40 5QAG ic50 = 210 uM Q2R C15 H12 O4 COC(=O)c1c....
41 4K0W - CIT C6 H8 O7 C(C(=O)O)C....
42 6N6T - FLC C6 H5 O7 C(C(=O)[O-....
43 4JF5 - FLC C6 H5 O7 C(C(=O)[O-....
44 5TG5 - JW8 C9 H12 B N O4 S B(c1ccc(cc....
45 2WGV - CIT C6 H8 O7 C(C(=O)O)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: JW8; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 JW8 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5TG5; Ligand: JW8; Similar sites found with APoc: 108
This union binding pocket(no: 1) in the query (biounit: 5tg5.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2YY7 NAD 1.22449
2 3ENG CBI 1.40845
3 1YQS BSA 1.63265
4 4L9Z OXL 1.63265
5 4L9Z COA 1.63265
6 3OF1 CMP 1.63265
7 3VC3 C6P 1.74419
8 3PNA CMP 1.94805
9 3IR1 MET 2.04082
10 2VZ0 NAP 2.04082
11 2VZ0 D64 2.04082
12 3GXA MET 2.04082
13 5WP4 PC 2.04082
14 5L4L NAP 2.04082
15 1ZY5 ANP 2.04082
16 3OIG NAD 2.04082
17 4EN4 GT0 2.44898
18 4EN4 ATP 2.44898
19 4EN4 GT1 2.44898
20 4AVB CMP 2.44898
21 6C2Z P1T 2.44898
22 5MB4 NAG 2.44898
23 3W8X FTK 2.85714
24 3W8X FAD 2.85714
25 3HLF SIM 2.85714
26 2EFX NFA 2.85714
27 5X1M DHB 2.85714
28 5X1M THG 2.85714
29 4ZGS NAD 2.85714
30 3C3N FMN 2.85714
31 4WOP CTP 3.11111
32 4M0R 644 3.26531
33 5TS5 FAD 3.26531
34 3GNE FLC 3.26531
35 5ICE 2H4 3.26531
36 4R74 F6P 3.26531
37 4K91 SIN 3.26531
38 5J6A P46 3.26531
39 6FTB M0E 3.33333
40 3RFV NAI 3.67347
41 2C42 PYR 3.67347
42 2C42 TPP 3.67347
43 5NUF NAD 3.67347
44 1H9G COA MYR 3.7037
45 1HSR BHO 3.77907
46 4NG2 OHN 3.80435
47 1ERB ETR 3.82514
48 1IIU RTL 4.02299
49 3WGT FAD 4.08163
50 3G6K POP 4.08163
51 3G6K FAD 4.08163
52 5DH3 5BS 4.08163
53 1U3G THF 4.2328
54 2E5V FAD 4.4898
55 4A22 TD4 4.4898
56 3LAD FAD 4.4898
57 3G5N PB2 4.4898
58 1X87 NAD 4.4898
59 5CB8 ADX 4.56853
60 4UAA 3GK 4.89796
61 4UA7 3GK 4.89796
62 4D5G FAD 4.89796
63 4D5G TPP 4.89796
64 3NRZ FAD 4.89796
65 2CSN CKI 4.89796
66 2AE2 NAP 5.71429
67 2AE2 PTO 5.71429
68 4N4J HG1 5.71429
69 5O7E 9NB 6.12245
70 5B3A 0JO 6.12245
71 4KQR VPP 6.53061
72 5B48 TDN 6.53061
73 2YIC TPP 6.93878
74 5EXE 5SR 6.93878
75 1O94 AMP 6.93878
76 5NXX 3Q7 7.34694
77 3MJY IJZ 7.34694
78 3MJY FMN 7.34694
79 4UP4 GAL NAG 7.34694
80 5A89 FMN 7.69231
81 4J56 FAD 7.89474
82 1BZL FAD 8.16327
83 5XFV FMN 8.16327
84 5YW5 ADE 8.37989
85 6AM8 PLT 8.57143
86 6AMI TRP 8.57143
87 4XSU GLC 8.57143
88 4PGK Y69 8.60656
89 5ZYN FAD 9.38776
90 3HUN ZZ7 9.79592
91 5FJN BE2 11.0204
92 5FJN FAD 11.0204
93 3B8X G4M 11.0204
94 2E9L OLA 12.2449
95 2E9L PLM 12.2449
96 2E9L BGC 12.2449
97 1O7Q GAL NAG 12.2449
98 1O7Q UDP 12.2449
99 1NZY BCA 12.6531
100 1T3Q FAD 13.8776
101 4JDR FAD 14.6939
102 2F5Z FAD 16.7347
103 3RNM FAD 16.7347
104 5FS0 5JC 19.9052
105 2OFW ADX 20.1923
106 1QG6 NAD 20.4082
107 1QG6 TCL 20.4082
108 5CG1 NAD BBN 20.4082
Pocket No.: 2; Query (leader) PDB : 5TG5; Ligand: JW8; Similar sites found with APoc: 26
This union binding pocket(no: 2) in the query (biounit: 5tg5.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 4B8V NDG NAG NAG NAG None
2 5O4J PJL 1.22449
3 5O4J SAH 1.22449
4 5O4J 9KH 1.22449
5 1BXG HCI 2.04082
6 4ZXA H8N 2.04082
7 5A86 D7E 2.44898
8 1GA8 UPF 2.85714
9 5X8G S0N 3.26531
10 4PIO AVI 3.67347
11 4K26 SFF 3.67347
12 5WYF ILP 4.08163
13 1RF6 S3P 4.08163
14 1RF6 GPJ 4.08163
15 1UZ8 MAG FUC GAL 4.24528
16 2WOX NDP 4.4898
17 1TB3 FMN 4.4898
18 5FM0 WAQ 5.71429
19 5W19 9TD 5.71429
20 4X7G 3Y8 6.93878
21 2O3Z AI7 7.34694
22 4B98 PXG 7.34694
23 1YKD CMP 7.34694
24 3JYN NDP 8.16327
25 3AVR OGA 9.38776
26 1Q3Q ANP 10.2041
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