Receptor
PDB id Resolution Class Description Source Keywords
3DBK 1.4 Å EC: 3.4.24.26 PSEUDOMONAS AERUGINOSA ELASTASE WITH PHOSPHORAMIDON PSEUDOMONAS AERUGINOSA ZINC METALLOPROTEASE ENZYME PHOSPHORAMIDON PROTEASE INHIBITOR COMPLEX CALCIUM HYDROLASE METAL-BINDING METALLOPROTEASE PROTEASE SECRETED ZINC ZYMOGEN
Ref.: STRUCTURE OF THE ELASTASE OF PSEUDOMONAS AERUGINOSA COMPLEXED WITH PHOSPHORAMIDON TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:303;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
RDF A:2001;
Valid;
none;
submit data
543.504 C23 H34 N3 O10 P C[C@H...
SO4 A:401;
A:402;
A:403;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
ZN A:302;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3DBK 1.4 Å EC: 3.4.24.26 PSEUDOMONAS AERUGINOSA ELASTASE WITH PHOSPHORAMIDON PSEUDOMONAS AERUGINOSA ZINC METALLOPROTEASE ENZYME PHOSPHORAMIDON PROTEASE INHIBITOR COMPLEX CALCIUM HYDROLASE METAL-BINDING METALLOPROTEASE PROTEASE SECRETED ZINC ZYMOGEN
Ref.: STRUCTURE OF THE ELASTASE OF PSEUDOMONAS AERUGINOSA COMPLEXED WITH PHOSPHORAMIDON TO BE PUBLISHED
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1U4G - HPI C23 H27 N3 O6 c1ccc(cc1)....
2 3DBK - RDF C23 H34 N3 O10 P C[C@H]1[C@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1U4G - HPI C23 H27 N3 O6 c1ccc(cc1)....
2 3DBK - RDF C23 H34 N3 O10 P C[C@H]1[C@....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1U4G - HPI C23 H27 N3 O6 c1ccc(cc1)....
2 3DBK - RDF C23 H34 N3 O10 P C[C@H]1[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RDF; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 RDF 1 1
2 0ZN 0.509259 0.632353
3 FLX 0.405172 0.820895
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DBK; Ligand: RDF; Similar sites found: 61
This union binding pocket(no: 1) in the query (biounit: 3dbk.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3HBV ALA LYS ALA SER GLN ALA ALA 0.0007163 0.46168 1.3289
2 3G5K BB2 0.00874 0.4066 1.63934
3 2X1E X1E 0.00461 0.43279 1.99336
4 4BHL ARG 0.008 0.42216 1.99336
5 4BG4 ARG 0.02338 0.40262 1.99336
6 3HY9 098 0.00652 0.40148 2.26244
7 3AHO 3A2 0.0008444 0.44932 2.32558
8 1FBL HTA 0.0006822 0.4144 2.32558
9 1WS1 BB2 0.002245 0.42942 2.5641
10 1Y79 LYS TRP 0.0002699 0.41854 2.65781
11 3D3X ARG ILE MET GLU NH2 0.002137 0.40631 2.65781
12 2HI4 BHF 0.006893 0.40389 2.65781
13 4WKI 3PW 0.003005 0.43238 2.97872
14 3DWB RDF 0.0000001172 0.56266 2.99003
15 4GAA BES 0.001315 0.43985 2.99003
16 1XRO LEU 0.0121 0.40968 3.41297
17 3E3U NVC 0.001573 0.44085 3.5533
18 1R55 097 0.0009571 0.4667 3.73832
19 2V57 PRL 0.001447 0.46834 4.21053
20 1RL4 BRR 0.003939 0.44151 4.25532
21 4ZW3 4S9 0.002153 0.44416 4.31894
22 4XMF HSM 0.01481 0.40763 4.34783
23 1HFS L04 0.00363 0.43129 4.375
24 3Q2H QHF 0.003974 0.41073 4.3771
25 4KX8 L2O VAL VAL ASP 0.0004076 0.4554 4.65116
26 4DV8 0LX 0.001413 0.45256 4.65116
27 4QHP 32Q 0.001842 0.42903 4.65116
28 5BRP PNG 0.02113 0.40268 4.65116
29 4DR9 BB2 0.002137 0.43038 4.6875
30 1MMQ RRS 0.0004921 0.45423 4.70588
31 2J83 BAT 0.002557 0.42095 4.96183
32 1BRW URA 0.01039 0.42158 4.98339
33 4WZV E40 0.001095 0.4022 5.625
34 2ZXG S23 0.0005036 0.40855 5.64784
35 1LQY BB2 0.001892 0.42857 5.97826
36 4J6O CIT 0.01329 0.41459 5.98007
37 1ATL 0QI 0.0009636 0.44318 6.43564
38 5L44 K26 0.001538 0.43679 6.64452
39 1DLL LAT 0.01164 0.41861 6.64452
40 1ZVX FIN 0.001709 0.44877 6.74847
41 4AIG FLX 0.01238 0.40737 6.96517
42 1J71 THR ILE THR SER 0.02388 0.40352 6.97674
43 1QJI PKF 0.001796 0.41421 7.5
44 1G27 BB1 0.00297 0.41617 7.7381
45 3M6P BB2 0.003882 0.40623 7.77202
46 1BKC INN 0.0002016 0.43939 8.20312
47 5KOD IAC 0.00341 0.40997 8.63787
48 1S17 GNR 0.003974 0.41073 9.44444
49 4ARF IP8 GLY PRO ALA 0.0006949 0.43161 9.63455
50 2W14 WR2 0.0003688 0.46978 10.396
51 1Q3A NGH 0.001065 0.46439 10.9091
52 4DD8 BAT 0.0007321 0.4006 11.5385
53 4AR8 IP8 GLY PRO ALA 0.0001701 0.47969 11.6279
54 4K90 MLA 0.0000002426 0.6777 12.093
55 2TCL RO4 0.0003597 0.45775 14.2012
56 1YP1 LYS ASN LEU 0.0004017 0.40539 15.8416
57 1RM8 BAT 0.0008715 0.47479 17.7515
58 1Q1Y BB2 0.006489 0.41256 18.3246
59 5A3Y VAL LYS 0.000000000005787 0.90449 41.5282
60 4B52 RDF 0.0000000000003337 0.78986 41.5282
61 4TMN 0PK 0.0000000000007465 0.74331 41.5282
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