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Receptor
PDB id Resolution Class Description Source Keywords
1LQY 1.9 Å EC: 3.5.1.88 CRYSTAL STRUCTURE OF BACILLUS STEAROTHERMOPHILUS PEPTIDE DEFORMYLASE COMPLEXED WITH ANTIBIOTIC ACTINONIN GEOBACILLUS STEAROTHERMOPHILUS ACTINONIN INHIBITION POLYPEPTIDE DEFORMYLASE HYDROLASE
Ref.: THE CRYSTAL STRUCTURES OF FOUR PEPTIDE DEFORMYLASES BOUND TO THE ANTIBIOTIC ACTINONIN REVEAL TWO DISTINCT TYPES: A PLATFORM FOR THE STRUCTURE-BASED DESIGN OF ANTIBACTERIAL AGENTS. J.MOL.BIOL. V. 320 951 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BB2 A:401;
Valid;
none;
submit data
385.498 C19 H35 N3 O5 CCCCC...
NI A:301;
A:302;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.693 Ni [Ni+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1LQY 1.9 Å EC: 3.5.1.88 CRYSTAL STRUCTURE OF BACILLUS STEAROTHERMOPHILUS PEPTIDE DEFORMYLASE COMPLEXED WITH ANTIBIOTIC ACTINONIN GEOBACILLUS STEAROTHERMOPHILUS ACTINONIN INHIBITION POLYPEPTIDE DEFORMYLASE HYDROLASE
Ref.: THE CRYSTAL STRUCTURES OF FOUR PEPTIDE DEFORMYLASES BOUND TO THE ANTIBIOTIC ACTINONIN REVEAL TWO DISTINCT TYPES: A PLATFORM FOR THE STRUCTURE-BASED DESIGN OF ANTIBACTERIAL AGENTS. J.MOL.BIOL. V. 320 951 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1LQY - BB2 C19 H35 N3 O5 CCCCC[C@H]....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3SW8 Ki = 25910 nM 5LI C10 H10 Cl2 N2 O3 c1cc(c(c(c....
2 3SVJ Ki = 117 nM 4LI C27 H32 Cl N9 O2 S Cc1cccc(c1....
3 2AI7 ic50 = 0.4 uM SB7 C10 H15 N O2 c1ccc(cc1)....
4 2AIE ic50 = 2.2 uM SB9 C10 H14 N2 O2 Cc1cccc(n1....
5 2AIA ic50 = 3.9 uM SB8 C16 H15 N O4 c1ccc(cc1)....
6 4EOX ic50 = 0.28 nM 0S5 C22 H29 N3 O5 c1ccc(cc1)....
7 3STR Ki = 334 nM 3LI C28 H33 Cl N10 O4 S Cc1cccc(c1....
8 3G6N - MET ALA SER n/a n/a
9 2OKL - BB2 C19 H35 N3 O5 CCCCC[C@H]....
10 1LQY - BB2 C19 H35 N3 O5 CCCCC[C@H]....
11 5JF3 Ki = 38 nM SF5 C18 H23 N3 O5 CCCC[C@H](....
12 5JEZ - MET ALA SER n/a n/a
13 5JF7 Ki = 909 nM 6JU C17 H15 Br N2 O2 c1ccc(cc1)....
14 5JF2 Ki = 13 nM SF7 C16 H20 F N3 O3 CCCC[C@H](....
15 5JF5 Ki = 63 nM 7JT C19 H23 N3 O5 c1cc2c(cc1....
16 5JF0 - MET ALA ARG n/a n/a
17 5JF4 Ki = 65 nM 6JT C20 H23 N3 O4 c1ccc2c(c1....
18 5JF6 Ki = 62 nM BB4 C10 H9 Br N2 O2 c1cc2c(cc1....
19 5JF1 Ki = 64 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
20 5JF8 Ki = 1428 nM PN3 C15 H22 N2 O4 CC(C)(C)OC....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3SW8 Ki = 25910 nM 5LI C10 H10 Cl2 N2 O3 c1cc(c(c(c....
2 3SVJ Ki = 117 nM 4LI C27 H32 Cl N9 O2 S Cc1cccc(c1....
3 2AI7 ic50 = 0.4 uM SB7 C10 H15 N O2 c1ccc(cc1)....
4 2AIE ic50 = 2.2 uM SB9 C10 H14 N2 O2 Cc1cccc(n1....
5 2AIA ic50 = 3.9 uM SB8 C16 H15 N O4 c1ccc(cc1)....
6 4EOX ic50 = 0.28 nM 0S5 C22 H29 N3 O5 c1ccc(cc1)....
7 3STR Ki = 334 nM 3LI C28 H33 Cl N10 O4 S Cc1cccc(c1....
8 3G6N - MET ALA SER n/a n/a
9 2OKL - BB2 C19 H35 N3 O5 CCCCC[C@H]....
10 1Q1Y - BB2 C19 H35 N3 O5 CCCCC[C@H]....
11 1LQY - BB2 C19 H35 N3 O5 CCCCC[C@H]....
12 5JF3 Ki = 38 nM SF5 C18 H23 N3 O5 CCCC[C@H](....
13 5JEZ - MET ALA SER n/a n/a
14 5JF7 Ki = 909 nM 6JU C17 H15 Br N2 O2 c1ccc(cc1)....
15 5JF2 Ki = 13 nM SF7 C16 H20 F N3 O3 CCCC[C@H](....
16 5JF5 Ki = 63 nM 7JT C19 H23 N3 O5 c1cc2c(cc1....
17 5JF0 - MET ALA ARG n/a n/a
18 5JF4 Ki = 65 nM 6JT C20 H23 N3 O4 c1ccc2c(c1....
19 5JF6 Ki = 62 nM BB4 C10 H9 Br N2 O2 c1cc2c(cc1....
20 5JF1 Ki = 64 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
21 5JF8 Ki = 1428 nM PN3 C15 H22 N2 O4 CC(C)(C)OC....
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 : 1LQY; Ligand: BB2; Similar sites found with APoc: 270
This union binding pocket(no: 1) in the query (biounit: 1lqy.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 4DD8 BAT None
3 5UGW GSH None
4 1UO4 PIH None
5 3KO0 TFP None
6 6H8S FSZ None
7 5N26 CPT None
8 1UO5 PIH None
9 1MT1 AG2 None
10 2VWA PTY None
11 5NNT DPV None
12 2QQC AG2 None
13 5CHR 4NC None
14 4NAT ADP None
15 1SBR VIB None
16 5UC9 MYR None
17 3N7S 3N7 None
18 3SE5 ANP None
19 1RV1 IMZ None
20 3QDX CBS None
21 3QDV NDG None
22 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO None
23 3AI3 SOE 1.08696
24 5OSW DIU 1.63043
25 4GK9 MAN BMA MAN MAN MAN 1.63043
26 3R9V DXC 1.63043
27 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 1.63043
28 1KUK PCA LYS TRP 2.17391
29 4V3I ASP LEU THR ARG PRO 2.17391
30 3GZ9 D32 2.17391
31 1K7L 544 2.17391
32 5K52 OCD 2.17391
33 1JGS SAL 2.17391
34 3FEI CTM 2.17391
35 3EE4 MYR 2.17391
36 1MMQ RRS 2.35294
37 2W14 WR2 2.71739
38 4AIG FLX 2.71739
39 1ZED PNP 2.71739
40 4AR8 IP8 GLY PRO ALA 2.71739
41 3AQT RCO 2.71739
42 1Y79 LYS TRP 2.71739
43 6BTN E8M 2.71739
44 1XMY ROL 2.71739
45 3GKJ HC3 2.71739
46 3WCA FPS 2.71739
47 1XMU ROF 2.71739
48 1XM4 PIL 2.71739
49 3KFC 61X 2.71739
50 5Y3N 8MF 2.71739
51 4ZBR DIF 2.71739
52 4ZBR NPS 2.71739
53 2ZCQ B65 2.71739
54 2UXI G50 2.71739
55 5OHJ 9VE 2.71739
56 5KDS A2G THR ALA PRO GLY GLY NAG SIA 2.71739
57 2NV2 GLN 2.71739
58 1XZ3 ICF 2.87356
59 3WV1 WHH 2.92398
60 5H0U HIS HIS HIS HIS HIS HIS 2.94118
61 1RM8 BAT 2.95858
62 2TCL RO4 2.95858
63 5V4R MGT 3.08642
64 4WZV E40 3.125
65 4GAA BES 3.26087
66 4MRP GSH 3.26087
67 2XQ0 BES 3.26087
68 2OUA AES 3.26087
69 4MGA 27L 3.26087
70 4UCC ZKW 3.26087
71 3X01 AMP 3.26087
72 4TV1 36M 3.26087
73 2OZ5 7XY 3.26087
74 1J1R ADE 3.26087
75 3EWC MCF 3.26087
76 3QVP FAD 3.26087
77 1C3X 8IG 3.26087
78 5G57 6M5 3.26087
79 4XU6 TDA 3.26087
80 1UPF URF 3.26087
81 4QOM PYG 3.26087
82 4XMF HSM 3.26087
83 4X9X OLA 3.26087
84 5LKT BCO 3.26087
85 3TKY N7I 3.26087
86 1XOC VAL ASP SER LYS ASN THR SER SER TRP 3.26087
87 3KP6 SAL 3.31126
88 3RV5 DXC 3.37079
89 2O66 FLC 3.7037
90 1R55 097 3.80435
91 1ATL 0QI 3.80435
92 3HBV ALA LYS ALA SER GLN ALA ALA 3.80435
93 2Z9I GLY ALA THR VAL 3.80435
94 4RW3 TDA 3.80435
95 5O7E 9NB 3.80435
96 2V3V MGD 3.80435
97 4TMN 0PK 3.80435
98 5HCN DAO 3.80435
99 1TO9 HMH 3.80435
100 3SJK LYS PRO VAL LEU ARG THR ALA 3.80435
101 5Z3I ADE 3.80435
102 3V1S 0LH 3.80435
103 4UMJ BFQ 3.80435
104 2QCX PF1 3.80435
105 3ET3 ET1 3.80435
106 6CS8 F9Y 3.80435
107 1D09 PAL 3.92157
108 2YLD CMO 3.93701
109 3E70 GDP 4.26829
110 4BXK 1IU 4.34783
111 5KD8 TNR 4.34783
112 3AHO 3A2 4.34783
113 1NF8 BOG 4.34783
114 2CDC XYS 4.34783
115 3G58 988 4.34783
116 1MJT ITU 4.34783
117 4IGH 1EA 4.34783
118 4IGH FMN 4.34783
119 4IGH ORO 4.34783
120 4OB6 S2T 4.34783
121 5OLK DTP 4.34783
122 3OKI OKI 4.34783
123 3FAL LO2 4.34783
124 3FV1 DYH 4.34783
125 3ZVS MLI 4.375
126 1BWO LPC 4.44444
127 3NFD COA 4.57516
128 3R1V AZB 4.72441
129 1FBL HTA 4.8913
130 5C1M OLC 4.8913
131 4KX8 L2O VAL VAL ASP 4.8913
132 1UI0 URA 4.8913
133 2YOO K2B 4.8913
134 2V5E SCR 4.9505
135 5X80 SAL 5
136 2QZT PLM 5.40541
137 2J9L ATP 5.40541
138 4OGQ 2WD 5.43478
139 4WGF HX2 5.43478
140 4OGQ 7PH 5.43478
141 2Q8G AZX 5.43478
142 3GXO MQA 5.43478
143 4OGQ 1O2 5.43478
144 3ZJX BOG 5.43478
145 5YZ2 AMP 5.55556
146 3X1M COA 5.66038
147 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 5.97826
148 2YB9 HA0 5.97826
149 5EK3 5PK 5.97826
150 2OBD PCW 5.97826
151 5CX6 CDP 5.97826
152 2ZWA SAH 5.97826
153 1Q3A NGH 6.06061
154 1IDA 0PO 6.06061
155 1YP1 LYS ASN LEU 6.52174
156 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 6.52174
157 3WYJ H78 6.52174
158 3KXC PLM 6.52174
159 4YDD MD1 6.52174
160 4YDD MGD 6.52174
161 3PF7 MLA 6.52174
162 4B6C B5U 6.52174
163 4COL DTP 6.52174
164 1I1Q TRP 6.52174
165 5Y02 HBX 6.54206
166 5Y02 MXN 6.54206
167 4F4S EFO 6.57895
168 6ALW BNV 6.59722
169 1ZVX FIN 6.74847
170 1T0S BML 6.97674
171 2VJ8 HA2 7.06522
172 1ZPD CIT 7.06522
173 5AZC PGT 7.06522
174 5M36 9SZ 7.06522
175 2YFB SIN 7.06522
176 6MVU K4V 7.06522
177 6CGN DA 7.06522
178 3W54 RNB 7.06522
179 1N13 AG2 7.07965
180 5W7B MYR 7.0922
181 6BMN PAP 7.11864
182 2QQD AG2 7.14286
183 3RMK BML 7.22892
184 3Q2H QHF 7.6087
185 2Z48 NGA 7.6087
186 3CHT 4NB 7.6087
187 4QHP 32Q 7.6087
188 6ESN BWE 7.6087
189 3RS8 APR 7.6087
190 5KAU RHQ 7.87879
191 3QLM PLM 8.06452
192 4CA5 3EF 8.15217
193 3W6X HZP 8.15217
194 1Q7E MET 8.15217
195 3CEV ARG 8.15217
196 3O01 DXC 8.69565
197 1R6N 434 8.69565
198 2J83 BAT 8.69565
199 3C88 ARG ARG GLY CYS NH2 8.69565
200 4ZOH MCN 8.69565
201 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 8.69565
202 1B7H LYS NLE LYS 8.69565
203 4IN9 SER TRP PHE PRO 9.03614
204 4ZW3 4S9 9.23913
205 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 9.23913
206 4URX FK1 9.23913
207 2IV2 MGD 9.23913
208 6BVK EAV 9.23913
209 6BVM EBV 9.23913
210 6BVJ EAS 9.23913
211 6BVI EC4 9.23913
212 6BVL EBY 9.23913
213 4DV8 0LX 9.78261
214 5ZI7 GLU 9.78261
215 5FPN KYD 9.78261
216 3G9E RO7 9.78261
217 4YMX ARG 9.78261
218 1VMK GUN 9.78261
219 1HBK COA 10.1124
220 3WLE NAD 10.3261
221 2ZXG S23 10.3261
222 2ZB3 NDP 10.3261
223 6D6L FY4 10.5882
224 5IDM C2E 10.6145
225 4B52 RDF 10.8696
226 3V66 D3A 10.8696
227 1MID LAP 10.989
228 5LX9 OLB 11.413
229 3SQP 3J8 11.413
230 5LWY OLB 11.413
231 4WKI 3PW 11.9565
232 3HP9 CF1 11.9565
233 6F6E PLM 11.9565
234 4Y30 49L 11.9565
235 5TVI O8N 11.9565
236 5TVI MYR 11.9565
237 2ALG DAO 11.9565
238 2ALG HP6 11.9565
239 3GF2 SAL 12.3288
240 3EYY MLI 12.4138
241 2V57 PRL 12.5
242 5FQK 6NT 12.5
243 4Z87 GDP 12.5
244 4ZGM 32M 12.9032
245 5Z84 CHD 12.9412
246 5ZCO CHD 12.9412
247 5W97 CHD 12.9412
248 5ZCO PGV 12.9412
249 1BKC INN 13.0435
250 3B9Z CO2 13.0435
251 2FV5 541 13.0435
252 3D3X ARG ILE MET GLU NH2 13.0435
253 1HFS L04 13.125
254 5C9J DAO 13.1313
255 2GWH PCI 14.1304
256 3DWB RDF 14.1304
257 2GBB CIT 16.0256
258 5OCA 9QZ 16.6667
259 3W68 VIV 16.8478
260 5G5G MCN 16.8478
261 1R5L VIV 18.4783
262 1Y4Z PCI 19.0217
263 5IM3 DTP 19.5652
264 5X13 HC4 20.1087
265 1COY AND 21.1957
266 6BR8 PGV 21.7391
267 4RJD TFP 24.2424
268 2Y69 CHD 32.9897
269 1G27 BB1 47.619
270 1RL4 BRR 49.4565
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