Receptor
PDB id Resolution Class Description Source Keywords
1WS1 2 Å EC: 3.5.1.88 STRUCTURE ANALYSIS OF PEPTIDE DEFORMYLASE FROM BACILLUS CEREUS BACILLUS CEREUS ALPHA+BETA TOPOLOGY ACTINONIN COMPLEX HYDROLASE
Ref.: STRUCTURE ANALYSIS OF PEPTIDE DEFORMYLASE FROM BACILLUS CEREUS PROTEINS V. 61 217 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BB2 A:400;
Valid;
none;
Ki = 0.28 nM
385.498 C19 H35 N3 O5 CCCCC...
NI A:200;
Part of Protein;
none;
submit data
58.693 Ni [Ni+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1WS1 2 Å EC: 3.5.1.88 STRUCTURE ANALYSIS OF PEPTIDE DEFORMYLASE FROM BACILLUS CEREUS BACILLUS CEREUS ALPHA+BETA TOPOLOGY ACTINONIN COMPLEX HYDROLASE
Ref.: STRUCTURE ANALYSIS OF PEPTIDE DEFORMYLASE FROM BACILLUS CEREUS PROTEINS V. 61 217 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1WS1 Ki = 0.28 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1WS1 Ki = 0.28 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 1WS1 Ki = 0.28 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
2 1G2A ic50 = 10 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
3 1BS8 - MET ALA SER n/a n/a
4 2AI8 ic50 = 0.16 uM SB7 C10 H15 N O2 c1ccc(cc1)....
5 1G27 ic50 = 7 nM BB1 C16 H31 N3 O4 CCCC[C@H](....
6 1LRU - BB2 C19 H35 N3 O5 CCCCC[C@H]....
7 1BS6 - MET ALA SER n/a n/a
8 2EW6 ic50 = 10.8 uM Y13 C17 H17 N O4 c1cc(ccc1C....
9 2EW5 ic50 = 1.25 uM Y12 C21 H21 N O5 CC(=O)Oc1c....
10 3UWB ic50 = 10 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
11 1RL4 ic50 = 130 nM BL5 C38 H62 N8 O4 CCCC[C@@H]....
12 1S17 ic50 < 5 nM GNR C10 H10 N2 O3 S c1ccc2c(c1....
13 1IX1 - BB2 C19 H35 N3 O5 CCCCC[C@H]....
14 4DR9 ic50 = 10 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
15 3M6P Kd = 0.9 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
16 3M6R Kd = 32 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
17 3M6Q Kd = 48 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BB2; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 BB2 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1WS1; Ligand: BB2; Similar sites found: 92
This union binding pocket(no: 1) in the query (biounit: 1ws1.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3EE4 MYR 0.007412 0.40974 None
2 4RC8 STE 0.01096 0.40365 None
3 1MMQ RRS 0.00001298 0.52708 1.28205
4 4TMN 0PK 0.005558 0.41882 1.28205
5 5FVJ ACO 0.008904 0.41388 1.28205
6 2A9D MTE 0.008994 0.40416 1.28205
7 2TCL RO4 0.00002404 0.52033 1.92308
8 1RM8 BAT 0.0001205 0.44519 1.92308
9 1OUK 084 0.02825 0.43308 1.92308
10 3GZ9 D32 0.007333 0.43106 1.92308
11 1ATL 0QI 0.000003004 0.56626 2.5641
12 4KX8 L2O VAL VAL ASP 0.0003283 0.46911 2.5641
13 3DBK RDF 0.002245 0.42942 2.5641
14 2Z9I GLY ALA THR VAL 0.01768 0.41158 2.5641
15 4PGK Y69 0.01073 0.42401 2.86885
16 2YIP YIO 0.01207 0.41434 2.89855
17 2J83 BAT 0.00001052 0.53652 3.20513
18 4RFM 3P6 0.005793 0.44273 3.20513
19 1YKD CMP 0.003178 0.42059 3.20513
20 3DLG GWE 0.04561 0.40686 3.20513
21 1XM4 PIL 0.01116 0.40161 3.20513
22 1SOX MTE 0.01059 0.40094 3.20513
23 3GWT 066 0.02187 0.40057 3.20513
24 1KUK PCA LYS TRP 0.00001002 0.51003 3.84615
25 2XQ0 BES 0.0003406 0.42985 3.84615
26 3Q2H QHF 0.000002031 0.56594 4.48718
27 4WKI 3PW 0.000008419 0.51248 4.48718
28 4QHP 32Q 0.0007306 0.45546 4.48718
29 2YB9 HA0 0.02385 0.42325 4.48718
30 3ZVS MLI 0.001169 0.41004 4.48718
31 2ZCQ B65 0.02895 0.40552 4.48718
32 1HN4 MJI 0.03995 0.41162 4.58015
33 4DV8 0LX 0.00001841 0.55107 5.12821
34 4GQL R47 0.0001617 0.50873 5.12821
35 1R55 097 0.00001119 0.48728 5.12821
36 4DD8 BAT 0.000005981 0.48597 5.12821
37 4CA5 3EF 0.001358 0.47668 5.12821
38 4ARF IP8 GLY PRO ALA 0.0007036 0.44745 5.12821
39 1KAP GLY SER ASN SER 0.0008269 0.42963 5.12821
40 3AHO 3A2 0.004391 0.42515 5.12821
41 1XON PIL 0.007381 0.41909 5.12821
42 3ZJX BOG 0.01033 0.41827 5.12821
43 4P6X HCY 0.01103 0.41593 5.12821
44 4ORM 2V6 0.03642 0.41313 5.12821
45 4ORM ORO 0.03642 0.41313 5.12821
46 4ORM FMN 0.03642 0.41313 5.12821
47 1B7H LYS NLE LYS 0.01749 0.40749 5.12821
48 1OFD AKG 0.02265 0.40209 5.12821
49 1OFD FMN 0.02505 0.40209 5.12821
50 3G58 988 0.003313 0.40083 5.12821
51 4WZV E40 0.0000791 0.50557 5.625
52 4ZW3 4S9 0.00008274 0.51989 5.76923
53 5V4R MGT 0.005765 0.4129 5.76923
54 5KDS A2G THR ALA PRO GLY GLY NAG SIA 0.004601 0.4113 5.76923
55 2QZT PLM 0.006503 0.42167 6.30631
56 2W14 WR2 0.00001052 0.51871 6.41026
57 1YP1 LYS ASN LEU 0.000004796 0.48938 6.41026
58 4BXK 1IU 0.0007879 0.47564 6.41026
59 2V3V MGD 0.02661 0.42472 6.41026
60 1R5L VIV 0.01074 0.40718 6.41026
61 5X8G S0N 0.04033 0.40153 6.41026
62 3D3X ARG ILE MET GLU NH2 0.005334 0.41798 7.05128
63 5LKT BCO 0.01149 0.4043 7.05128
64 4AR8 IP8 GLY PRO ALA 0.0001754 0.47416 7.69231
65 3W68 VIV 0.009962 0.40389 7.69231
66 5B0W 22B 0.02175 0.40069 7.69231
67 5C2H 4XU 0.01885 0.40481 8.33333
68 3WCA FPS 0.01327 0.40437 8.33333
69 4B52 RDF 0.002722 0.41534 8.97436
70 3G4G D71 0.006752 0.40793 8.97436
71 1ZVX FIN 0.0001118 0.51364 9.61539
72 4RHP PEF 0.003765 0.41517 9.61539
73 1FBL HTA 0.00002745 0.4852 10.2564
74 4PJT 2YQ 0.009529 0.41775 10.2564
75 3KPB SAM 0.02365 0.40119 10.6557
76 2FV5 541 0.000001676 0.59342 10.8974
77 1BKC INN 0.000004592 0.52306 10.8974
78 3WV1 WHH 0.0003908 0.49629 11.5385
79 4GAA BES 0.0002211 0.46971 11.5385
80 3C88 ARG ARG GLY CYS NH2 0.01017 0.43062 11.5385
81 2VJ8 HA2 0.0003135 0.49863 12.1795
82 1HFS L04 0.0001695 0.50209 12.8205
83 3COW 52H 0.03719 0.40174 12.8205
84 3HBV ALA LYS ALA SER GLN ALA ALA 0.0001627 0.46095 13.4615
85 3HY9 098 0.000003829 0.55359 14.0271
86 1Q3A NGH 0.00002188 0.48161 14.1026
87 1UY4 XYP XYP XYP XYP 0.01602 0.40835 14.4828
88 4H6Q TFB 0.01092 0.41243 16.0256
89 1H82 FAD 0.04961 0.40249 16.6667
90 2ZXG S23 0.0001095 0.50097 17.9487
91 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 0.0002633 0.49446 19.2308
92 4AIG FLX 0.00001605 0.49284 24.359
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