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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 (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1WS1 Ki = 0.28 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 with APoc: 227
This union binding pocket(no: 1) in the query (biounit: 1ws1.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 3O01 DXC None
3 1UO4 PIH None
4 5N1X 8HH None
5 1UO5 PIH None
6 5TVI O8N None
7 2VWA PTY None
8 5NNT DPV None
9 5CHR 4NC None
10 4YV5 SVR None
11 5UC9 MYR None
12 2YLD CMO None
13 5Y02 HBX None
14 1MID LAP None
15 5OF1 SAL None
16 3EE4 MYR None
17 6BR8 PGV None
18 5Y02 MXN None
19 4RC8 STE None
20 3TCT 3MI None
21 3GF2 SAL None
22 1RV1 IMZ None
23 6BOC RIM None
24 1MMQ RRS 1.28205
25 4TMN 0PK 1.28205
26 4G86 BNT 1.28205
27 5FVJ ACO 1.28205
28 2A9D MTE 1.28205
29 2TCL RO4 1.92308
30 1RM8 BAT 1.92308
31 1OUK 084 1.92308
32 5LWY OLB 1.92308
33 5LX9 OLB 1.92308
34 2OUA AES 1.92308
35 5N26 CPT 1.92308
36 6ARJ SAH 1.92308
37 6ARJ BW4 1.92308
38 3GZ9 D32 1.92308
39 1ATL 0QI 2.5641
40 4KX8 L2O VAL VAL ASP 2.5641
41 1GEG GLC 2.5641
42 3ENV ABF 2.5641
43 2Z9I GLY ALA THR VAL 2.5641
44 4PGK Y69 2.86885
45 2YIP YIO 2.89855
46 2V5E SCR 2.9703
47 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 3.20513
48 2J83 BAT 3.20513
49 4RFM 3P6 3.20513
50 1XMY ROL 3.20513
51 1YKD CMP 3.20513
52 1Q7E MET 3.20513
53 6AYU MLI 3.20513
54 1XM4 PIL 3.20513
55 1SOX MTE 3.20513
56 3GWT 066 3.20513
57 4A7W GTP 3.20513
58 1KUK PCA LYS TRP 3.84615
59 5UGW GSH 3.84615
60 2XQ0 BES 3.84615
61 1R6N 434 3.84615
62 5M36 9SZ 3.84615
63 1Y79 LYS TRP 3.84615
64 2B56 U5P 3.84615
65 2YFB SIN 3.84615
66 6BMN PAP 3.84615
67 3R9V DXC 3.84615
68 1VLH PNS 3.84615
69 1Y7I SAL 3.84615
70 3NB0 G6P 3.84615
71 1FK8 NAD 3.84615
72 3KP6 SAL 3.97351
73 3Q2H QHF 4.48718
74 4WKI 3PW 4.48718
75 3ZVS MLI 4.48718
76 2YB9 HA0 4.48718
77 5IUY BOG 4.48718
78 5OSW DIU 4.48718
79 3E70 GDP 4.48718
80 6DQU GLY ILE ILE ASN THR LEU 4.48718
81 4QHP 32Q 4.48718
82 5CX6 CDP 4.48718
83 4XU6 TDA 4.48718
84 6F6E PLM 4.48718
85 5V3Y 5V8 4.48718
86 2ZCQ B65 4.48718
87 5C2F JTH 4.48718
88 5AZC PGT 4.48718
89 4F06 PHB 4.48718
90 5X7Q GLC GLC GLC GLC 4.48718
91 2GWH PCI 5.12821
92 4DD8 BAT 5.12821
93 4DV8 0LX 5.12821
94 1R55 097 5.12821
95 5O7E 9NB 5.12821
96 4CA5 3EF 5.12821
97 1KAP GLY SER ASN SER 5.12821
98 3X01 AMP 5.12821
99 3G58 988 5.12821
100 3AHO 3A2 5.12821
101 3ZJX BOG 5.12821
102 4ORM 2V6 5.12821
103 4ORM FMN 5.12821
104 4ORM ORO 5.12821
105 4Z87 GDP 5.12821
106 1B7H LYS NLE LYS 5.12821
107 1XON PIL 5.12821
108 1OFD AKG 5.12821
109 1OFD FMN 5.12821
110 4L8F MTX 5.12821
111 4P6X HCY 5.12821
112 4WZV E40 5.625
113 4ZW3 4S9 5.76923
114 3AQT RCO 5.76923
115 3B9Z CO2 5.76923
116 2J9L ATP 5.76923
117 2Q8G AZX 5.76923
118 5A4W QCT 5.76923
119 4UBS DIF 5.76923
120 5V4R MGT 5.76923
121 5KDS A2G THR ALA PRO GLY GLY NAG SIA 5.76923
122 5DCH 1YO 5.76923
123 2QZT PLM 6.30631
124 1YP1 LYS ASN LEU 6.41026
125 2W14 WR2 6.41026
126 4BXK 1IU 6.41026
127 2Y69 CHD 6.41026
128 3PE2 E1B 6.41026
129 2V3V MGD 6.41026
130 1J1R ADE 6.41026
131 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 6.41026
132 1R5L VIV 6.41026
133 3DWB RDF 6.41026
134 5X8G S0N 6.41026
135 3CV2 COA 6.41026
136 3I7V B4P 7.05128
137 2V57 PRL 7.05128
138 5OCA 9QZ 7.05128
139 3D3X ARG ILE MET GLU NH2 7.05128
140 4MRP GSH 7.05128
141 2FN1 PYR 7.05128
142 5LKT BCO 7.05128
143 2NV2 GLN 7.05128
144 5Z84 CHD 7.05882
145 5ZCO CHD 7.05882
146 5W97 CHD 7.05882
147 4WGF HX2 7.31707
148 5YZ2 AMP 7.63889
149 4AR8 IP8 GLY PRO ALA 7.69231
150 5ZI7 GLU 7.69231
151 5NM7 GLY 7.69231
152 6BTN E8M 7.69231
153 2BCG GER 7.69231
154 3KH5 AMP 7.69231
155 3W68 VIV 7.69231
156 1T0S BML 7.69231
157 5B0W 22B 7.69231
158 3N7S 3N7 7.82609
159 3NFD COA 7.84314
160 2D5Z L35 8.21918
161 2GBB CIT 8.33333
162 2YIV YIV 8.33333
163 4V3I ASP LEU THR ARG PRO 8.33333
164 5C2H 4XU 8.33333
165 3WCA FPS 8.33333
166 4O4Z N2O 8.44156
167 5KD8 TNR 8.97436
168 4B52 RDF 8.97436
169 4CT7 TRP 8.97436
170 5OHJ 9VE 8.97436
171 3G4G D71 8.97436
172 1ZVX FIN 9.61539
173 3SQP 3J8 9.61539
174 4RHP PEF 9.61539
175 3RMK BML 9.63855
176 4F8L AES 9.65517
177 5C9J DAO 10.101
178 1FBL HTA 10.2564
179 6MVU K4V 10.2564
180 5KAU RHQ 10.2564
181 5H0U HIS HIS HIS HIS HIS HIS 10.2564
182 1NF8 BOG 10.2564
183 4F4S EFO 10.5263
184 3KPB SAM 10.6557
185 1BKC INN 10.8974
186 2FV5 541 10.8974
187 5G57 6M5 10.8974
188 2EFX NFA 10.8974
189 3WV1 WHH 11.5385
190 4RW3 TDA 11.5385
191 4GAA BES 11.5385
192 3C88 ARG ARG GLY CYS NH2 11.5385
193 4RW3 PLM 11.5385
194 2VJ8 HA2 12.1795
195 2D5X L35 12.1795
196 1HFS L04 12.8205
197 1ZED PNP 12.8205
198 5EK3 5PK 12.8205
199 1IXI 2HP 12.8205
200 3COW 52H 12.8205
201 3HBV ALA LYS ALA SER GLN ALA ALA 13.4615
202 1D6Z HY1 13.4615
203 2RCU BUJ 13.4615
204 4OGQ 7PH 13.5135
205 4OGQ 2WD 13.5135
206 4OGQ UMQ 13.5135
207 4RJD TFP 13.6364
208 1Q3A NGH 14.1026
209 3H0L ADP 14.1026
210 1UY4 XYP XYP XYP XYP 14.4828
211 4H6Q TFB 16.0256
212 1H82 FAD 16.6667
213 2ZXG S23 17.9487
214 1XF1 CIT 17.9487
215 5IM3 DTP 17.9487
216 6GMN F4E 18.5897
217 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 19.2308
218 3KO0 TFP 19.802
219 4IN9 SER TRP PHE PRO 19.8718
220 2P3V SRT 20.5128
221 4AIG FLX 24.359
222 1SQL GUN 24.6575
223 5AAV GW5 25.641
224 4TV1 36M 25.641
225 5OLK DTP 25.641
226 4ZGM 32M 29.0323
227 5MTE BB2 42.3358
228 3UWB BB2 50
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