Receptor
PDB id Resolution Class Description Source Keywords
3IT7 2.14 Å EC: 3.4.24.- CRYSTAL STRUCTURE OF THE LASA VIRULENCE FACTOR FROM PSEUDOMO AERUGINOSA PSEUDOMONAS AERUGINOSA METALLOPEPTIDASE M23 BETA-PROTEIN CELL MEMBRANE CELL OUTMEMBRANE HYDROLASE MEMBRANE METAL-BINDING METALLOPROTEAPROTEASE ZYMOGEN
Ref.: CRYSTAL STRUCTURE OF THE LASA VIRULENCE FACTOR FROM PSEUDOMONAS AERUGINOSA: SUBSTRATE SPECIFICITY AND M OF M23 METALLOPEPTIDASES. J.MOL.BIOL. V. 396 908 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:184;
A:185;
B:184;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
TLA A:300;
B:300;
Valid;
Valid;
none;
none;
submit data
150.087 C4 H6 O6 [C@@H...
ZN A:183;
B:183;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IT7 2.14 Å EC: 3.4.24.- CRYSTAL STRUCTURE OF THE LASA VIRULENCE FACTOR FROM PSEUDOMO AERUGINOSA PSEUDOMONAS AERUGINOSA METALLOPEPTIDASE M23 BETA-PROTEIN CELL MEMBRANE CELL OUTMEMBRANE HYDROLASE MEMBRANE METAL-BINDING METALLOPROTEAPROTEASE ZYMOGEN
Ref.: CRYSTAL STRUCTURE OF THE LASA VIRULENCE FACTOR FROM PSEUDOMONAS AERUGINOSA: SUBSTRATE SPECIFICITY AND M OF M23 METALLOPEPTIDASES. J.MOL.BIOL. V. 396 908 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 3IT7 - TLA C4 H6 O6 [C@@H]([C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 3IT7 - TLA C4 H6 O6 [C@@H]([C@....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3IT7 - TLA C4 H6 O6 [C@@H]([C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TLA; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 SRT 1 1
2 TLA 1 1
3 TAR 1 1
4 RAT 0.588235 1
5 GAE 0.588235 1
6 LGT 0.588235 1
7 LAC 0.5 0.611111
8 2OP 0.5 0.611111
9 IPM 0.47619 0.8
10 LFC 0.434783 0.777778
11 ICT 0.416667 0.727273
12 DXX 0.411765 0.777778
13 MAK 0.4 0.941176
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IT7; Ligand: TLA; Similar sites found: 88
This union binding pocket(no: 1) in the query (biounit: 3it7.bio2) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4BJ8 BTN 0.01903 0.41166 None
2 3CB0 FMN 0.02413 0.4084 None
3 5F5N NAD 0.0151 0.42491 1.0989
4 2Q7D ANP 0.007324 0.42944 1.64835
5 4U0W 16G 0.006574 0.42876 1.64835
6 4A8H PUW 0.0211 0.40372 1.64835
7 4K30 NLG 0.01311 0.40591 1.875
8 1PN0 IPH 0.01404 0.44212 2.1978
9 2D8L UCD 0.007824 0.41963 2.1978
10 4XSH NAI 0.02972 0.4149 2.1978
11 1ZB6 GST 0.03183 0.40568 2.1978
12 1ZB6 DIN 0.03036 0.40568 2.1978
13 3E9I XAH 0.04672 0.4008 2.1978
14 4A8T PAO 0.02084 0.40326 2.35988
15 3QXV MTX 0.02864 0.4008 2.38095
16 2V0C ANZ 0.005148 0.4375 2.74725
17 2I7C AAT 0.03687 0.40338 2.74725
18 5ESO ISC 0.02192 0.41899 3.2967
19 5ESO TDP 0.02192 0.41899 3.2967
20 3WG6 NDP 0.03281 0.41301 3.2967
21 1VB3 KPA 0.01539 0.41036 3.2967
22 2C4I BTN 0.02301 0.4043 3.2967
23 1GKZ ADP 0.02862 0.40296 3.2967
24 5UAO FAD 0.04545 0.40126 3.2967
25 1DJN ADP 0.01808 0.42297 3.84615
26 2PTR 2SA 0.01708 0.41506 3.84615
27 4ZGS NAD 0.03722 0.40685 3.84615
28 1ML4 PAL 0.01188 0.40279 3.84615
29 2PHN GDP 0.03799 0.40011 3.84615
30 3N1S 5GP 0.00516 0.42583 4.20168
31 2Q8Z NUP 0.002316 0.46639 4.3956
32 2JIG PD2 0.001012 0.45923 4.3956
33 1E4E ADP 0.005069 0.43128 4.3956
34 5K04 COA 0.02148 0.41121 4.3956
35 1RHC F42 ACN 0.04014 0.40671 4.3956
36 2Z93 END 0.01155 0.40371 4.3956
37 5LXM ADP 0.02626 0.40039 4.3956
38 4XIZ LPP 0.04379 0.40032 4.70588
39 2A9K NAD 0.01833 0.42681 4.94506
40 1GZF NAD 0.02162 0.42148 4.94506
41 1GZF ADP 0.02259 0.41342 4.94506
42 3VPD ANP 0.01158 0.40797 4.94506
43 1Q19 APC 0.02248 0.40737 4.94506
44 2DVX 23A 0.0106 0.40029 4.94506
45 2AMT 1AA 0.04048 0.40482 5.03145
46 4ZSI 4R1 0.01085 0.41358 5.26316
47 4ZSI GLP 0.01372 0.40685 5.26316
48 5BW4 SAM 0.008747 0.42795 5.49451
49 3WQQ IB3 0.03413 0.42411 5.49451
50 1P31 EPU 0.02556 0.40656 5.49451
51 5TV6 PML 0.01336 0.4028 5.49451
52 2WQP WQP 0.02999 0.40015 5.49451
53 5G1N PAL 0.01253 0.40597 6.04396
54 4YDD MD1 0.02684 0.4488 6.59341
55 4YDD MGD 0.02684 0.4488 6.59341
56 5AGR A52 0.005154 0.43506 6.59341
57 2Q4H AMP 0.007761 0.43504 6.59341
58 1OJZ NAD 0.02519 0.41238 6.59341
59 3K87 FAD 0.03862 0.40453 6.59341
60 1QZR ANP 0.02706 0.40447 6.59341
61 4WVO 3UZ 0.04448 0.4005 6.59341
62 3RNM FAD 0.03048 0.41426 6.89655
63 4HK8 XYP XYP XYP XYP XYP XYP 0.009516 0.42917 7.14286
64 1O94 ADP 0.01934 0.42287 7.14286
65 5D63 FUC GAL GLA 0.04763 0.4115 7.14286
66 3N0Y APC 0.03414 0.40614 7.26257
67 5FIT AP2 0.005556 0.43124 7.48299
68 4XDA RIB 0.02596 0.41174 7.69231
69 4XDA ADP 0.02596 0.41174 7.69231
70 1PI5 SM2 0.03061 0.40723 7.69231
71 4O1P ANP 0.02724 0.40179 8.24176
72 2ED4 FAD 0.01927 0.42381 8.72483
73 3TAY MN0 0.02701 0.41965 9.20245
74 4INI AMP 0.003724 0.44383 9.23077
75 4F07 FAD 0.03966 0.40004 9.47368
76 1IOW PHY 0.03611 0.4109 9.89011
77 1IOW ADP 0.03611 0.4109 9.89011
78 2EXX NAP 0.02271 0.4262 10.989
79 4ZFL 4NK 0.02074 0.41407 10.989
80 1KYQ NAD 0.01498 0.40873 10.989
81 3ZO7 K6H 0.01188 0.40344 12.766
82 5I2E 67D 0.04692 0.40339 13.1783
83 4K47 WMP 0.008846 0.42769 13.1868
84 1TMO 2MD 0.02055 0.41455 13.1868
85 1V7C HEY 0.03435 0.40094 13.1868
86 4RDN 6MD 0.01038 0.41393 13.7725
87 5IDM ANP 0.02534 0.40714 16.7598
88 4ZYB 4SQ 0.00007488 0.5096 20.8955
Pocket No.: 2; Query (leader) PDB : 3IT7; Ligand: TLA; Similar sites found: 39
This union binding pocket(no: 2) in the query (biounit: 3it7.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1WBI BTN 0.02144 0.40055 2.32558
2 2AJH MET 0.001526 0.43524 2.74725
3 1QX4 FAD 0.01209 0.42995 2.74725
4 1WK8 VMS 0.0156 0.40534 2.74725
5 2WET FAD 0.02851 0.42276 3.2967
6 1VAY AZA 0.004077 0.41972 3.2967
7 5L0U 660 0.006212 0.43357 3.84615
8 5L0S UDP 0.0231 0.4039 3.84615
9 2NTK IMP 0.006566 0.44393 4.94506
10 2IRY DGT 0.01521 0.41729 4.94506
11 1NLI ADE 0.01817 0.4053 4.94506
12 1ME8 RVP 0.03217 0.40362 4.94506
13 2UZ2 BTN 0.006336 0.43572 5.38462
14 5ODQ FAD 0.02992 0.42816 5.49451
15 1TFZ 869 0.00909 0.41742 5.49451
16 3SI2 PBD 0.005841 0.41464 5.49451
17 3FJG 3PG 0.01374 0.41018 5.49451
18 2FY3 CHT 0.03356 0.40096 5.49451
19 5M4Q PRO 0.007471 0.42289 6.04396
20 3FV1 DYH 0.034 0.41755 6.04396
21 5UAV NDP 0.03451 0.40988 6.04396
22 5UAV TFB 0.03451 0.40988 6.04396
23 5UNJ RJW 0.01299 0.40255 6.04396
24 3IJH KO2 0.0266 0.40014 6.04396
25 1QZR CDX 0.02969 0.43258 6.59341
26 2VBQ BSJ 0.02064 0.42902 6.59341
27 2W90 6PG 0.03533 0.40128 6.59341
28 3FPF MTA 0.02018 0.42231 7.14286
29 3FPF TNA 0.02018 0.42231 7.14286
30 3STK PLM 0.04224 0.41258 7.57576
31 1ZOA 140 0.0204 0.41812 9.34066
32 3WRB GDE 0.01154 0.4166 10.4396
33 2FAR DTP 0.01219 0.41455 10.989
34 3TDH AMP 0.008008 0.43009 11.5044
35 5IOK ACE GLN THR ALA ARG KCR SER THR 0.001539 0.47018 11.9718
36 4NRT 2NG 0.007555 0.41814 12.0879
37 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.01397 0.41202 18.1319
38 2GAG NAD 0.00814 0.45933 28.5714
39 3HQP ATP 0.01561 0.41428 29.6703
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