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Receptor
PDB id Resolution Class Description Source Keywords
4C2F 2.4 Å EC: 3.4.21.102 CRYSTAL STRUCTURE OF THE CTPB R168A MUTANT PRESENT IN AN ACTIVE CONFORMATION BACILLUS SUBTILIS SUBSP. SUBTILIS STR.ORGANISM_TAXID: 224308 HYDROLASE PROTEOLYTIC TUNNEL
Ref.: CTPB ASSEMBLES A GATED PROTEASE TUNNEL REGULATING C SIGNALING DURING SPORE FORMATION IN BACILLUS SUBTIL CELL(CAMBRIDGE,MASS.) V. 155 647 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA ALA ALA ALA SER ALA ALA C:1;
Valid;
none;
submit data
531.567 n/a O=C([...
ALA ALA ALA B:3;
Valid;
none;
submit data
231.252 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4C2C 1.9 Å EC: 3.4.21.102 CRYSTAL STRUCTURE OF THE PROTEASE CTPB IN AN ACTIVE STATE BACILLUS SUBTILIS SUBSP. SUBTILIS STR.ORGANISM_TAXID: 224308 HYDROLASE PDZ-PROTEASES ALLOSTERIC REGULATION CONFORMATIOSWITCH SPORULATION PROTEOLYTIC TUNNEL
Ref.: CTPB ASSEMBLES A GATED PROTEASE TUNNEL REGULATING C SIGNALING DURING SPORE FORMATION IN BACILLUS SUBTIL CELL(CAMBRIDGE,MASS.) V. 155 647 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4C2F - ALA ALA ALA n/a n/a
2 4C2C - ALA VAL PRO ALA n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4C2F - ALA ALA ALA n/a n/a
2 4C2C - ALA VAL PRO ALA n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4C2F - ALA ALA ALA n/a n/a
2 4C2C - ALA VAL PRO ALA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ALA ALA ALA ALA SER ALA ALA; Similar ligands found: 26
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ALA ALA ALA SER ALA ALA 1 1
2 ALA ALA ALA ALA ALA ALA ALA 0.681818 0.702703
3 ALA ALA SER ALA SER ALA 0.679245 0.947368
4 ALA ALA LEU ALA ALA LEU LEU ALA ALA 0.666667 0.769231
5 ALA ALA ALA 0.659091 0.702703
6 VAL THR SER VAL VAL 0.642857 0.973684
7 ASP GLU VAL THR SER THR THR SER SER SER 0.560606 0.925
8 GLY THR LEU SER ASN ARG ALA SER LYS LEU 0.558824 0.840909
9 DAL DAL 0.511111 0.648649
10 ALA ALA 0.511111 0.648649
11 ALA THR ALA ALA 0.509091 0.789474
12 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.5 0.680851
13 ALA LEU ALA LEU 0.474576 0.769231
14 SER PRO SER ILE 0.457627 0.948718
15 ALA ALA ALA ALA ALA 0.45283 0.648649
16 ALA ALA ALA ALA 0.45283 0.648649
17 SER LYS SER MLZ ASP ARG LYS TYR THR LEU 0.45 0.755102
18 ARG ARG ALA ALA 0.422535 0.666667
19 MET ALA ALA 0.416667 0.704545
20 ALA ALA CE7 0.413793 0.825
21 LYS ALA SER VAL GLY 0.413333 0.840909
22 ALA LYS ALA SER GLN ALA ALA 0.4125 0.837209
23 ALA GLU ALA ALA GLN ALA 0.410959 0.731707
24 PHE GLU ALA LYS LYS LEU VAL 0.4 0.711111
25 ALA ASP SER ASN PRO ILE ARG PRO VAL THR 0.4 0.923077
26 ARG GLU ALA ALA 0.4 0.666667
Ligand no: 2; Ligand: ALA ALA ALA; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ALA ALA 1 1
2 ALA ALA ALA ALA ALA ALA ALA 0.966667 1
3 ALA ALA 0.766667 0.923077
4 DAL DAL 0.766667 0.923077
5 ALA ALA ALA ALA SER ALA ALA 0.659091 0.702703
6 ALA THR ALA ALA 0.658537 0.83871
7 ALA ALA LEU ALA ALA LEU LEU ALA ALA 0.630435 0.8125
8 ALA ALA ALA ALA ALA 0.589744 0.923077
9 ALA ALA ALA ALA 0.589744 0.923077
10 MET ALA ALA 0.521739 0.684211
11 ASP GLN ILE ILE 0.489796 0.83871
12 ALA ALA CE7 0.488889 0.722222
13 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.473684 0.619048
14 MET VAL GLY GLY VAL VAL ILE ALA 0.463415 0.774194
15 VAL THR SER VAL VAL 0.45283 0.684211
16 ALA LEU ALA LEU 0.44 0.8125
17 ALA ALA SER ALA SER ALA 0.423077 0.657895
18 ALA ILE ALA VAL 0.423077 0.8125
19 ARG ARG ALA ALA 0.409836 0.604651
20 ALA LEU 0.404762 0.774194
21 ALA FGA API DAL DAL 0.402985 0.764706
22 ALA ALA PHE 0.4 0.71875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4C2C; Ligand: ALA VAL PRO ALA; Similar sites found with APoc: 60
This union binding pocket(no: 1) in the query (biounit: 4c2c.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1VJ7 GPX 1.78117
2 3WCZ CIT 2.27273
3 2ZQO NGA 2.30769
4 5MUA GAL 2.44755
5 2Z48 NGA 2.5463
6 2Z48 A2G 2.5463
7 2Z49 AMG 2.5463
8 1O9U ADZ 2.85714
9 4N14 WR7 2.86624
10 2G36 TRP 2.94118
11 5ZI9 FLC 3.07692
12 1LSH PLD 3.1348
13 3A23 GAL 3.13901
14 3AJ6 NGA 3.14685
15 3FSY SCA 3.31325
16 4LO2 GAL BGC 3.40136
17 1NE7 16G 3.46021
18 4OUJ LBT 3.58306
19 1AX2 NDG GAL 4.1841
20 2Z9I GLY ALA THR VAL 4.32099
21 5C9P FUC 4.46194
22 1B4P GPS 4.60829
23 5LPG 71V 4.87805
24 3K0T BGC 4.8951
25 3HZT J60 4.93274
26 4M3P HCS 5.17241
27 4ZS4 ATP 5.21173
28 3NBC LAT 5.40541
29 5T63 ALA ALA ALA ALA 5.44959
30 5DZT AMP 5.60538
31 3PDT ADP 5.81818
32 2VL1 GLY GLY 5.8296
33 3SUD SUE 5.91133
34 3CHT 4NB 6.25
35 3QDV NDG 6.29371
36 3QDY CBS 6.29371
37 5D63 FUC GLA GLA 6.48464
38 5D63 FUC GAL GLA 6.48464
39 4LHD GLY 6.72646
40 3X01 AMP 6.87023
41 2XCF BBQ 7.07071
42 4C2W ANP 7.16846
43 1NME 159 7.6087
44 3KP6 SAL 7.94702
45 5DVP POA 8.28571
46 5OVV ACE ILE GLU SER THR GLU ILE 9.7561
47 1XX4 BAM 10.3448
48 3O5N BR0 10.7143
49 5TVI O8N 10.8696
50 6GR0 F8W 10.9195
51 4ZGR NGA GAL 10.9312
52 4G9N NGA 11.1888
53 3NJQ NJQ 11.399
54 1Z0N BCD 11.4583
55 1RZX ACE VAL LYS GLU SER LEU VAL 17.3469
56 6BJO DUY 17.6
57 1Q3P GLU ALA GLN THR ARG LEU 22.0183
58 1MFG GLU TYR LEU GLY LEU ASP VAL PRO VAL 26.3158
59 5VWK PRO ALA TRP ASP GLU THR ASN LEU 29.5082
60 4B2H C3F 31.0811
Pocket No.: 2; Query (leader) PDB : 4C2C; Ligand: ALA ALA ALA; Similar sites found with APoc: 338
This union binding pocket(no: 2) in the query (biounit: 4c2c.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 5EQ0 5R0 PHE ALA LEU ELY 5R5 None
2 1F28 UMP 1.0101
3 3UOY FAD 1.12108
4 3UOY NAP 1.12108
5 4M0R 644 1.31926
6 3UCL CYH 1.34529
7 3UCL FAD 1.34529
8 3UCL NAP 1.34529
9 4AVB ACO 1.5015
10 2FGE ALA ALA LEU THR ARG ALA 1.56951
11 5LRT ADP 1.56951
12 2RFZ CTR 1.62791
13 5ZTN CUR 1.6317
14 2ZA5 2FF 1.63265
15 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 1.66667
16 1Z2I NAD 1.67598
17 5A04 BGC 1.76991
18 2WTX VDO 1.79372
19 2WTX UDP 1.79372
20 3O9P MHI 1.79372
21 1U2Z SAH 1.84758
22 3CV6 NAP 1.85759
23 3CV6 HXS 1.85759
24 1H0H MGD 1.86916
25 1H0H 2MD 1.86916
26 3QOX SAH 1.87793
27 2YY8 SAM 1.99005
28 4Z5W TYS ILE TYS THR GLN 2.01794
29 4Z87 GDP 2.01794
30 6BA2 7KM 2.0339
31 3N3T C2E 2.04082
32 1JIL 485 2.14286
33 3AQV TAK 2.17391
34 3EM0 CHD 2.17391
35 5WA0 MSS 2.19178
36 2AAZ UMP 2.2082
37 4IJP 1EH 2.23464
38 2Z23 LYS LYS LYS 2.24215
39 3TCG LYS GLY GLU 2.24215
40 1B7H LYS NLE LYS 2.24215
41 2RCU BUJ 2.24215
42 2Y6Q I7T 2.26131
43 6CZ3 FLJ 2.27273
44 1XTT U5P 2.31481
45 1R55 097 2.33645
46 2FFQ GSP 2.33918
47 5YF9 NIO 2.35988
48 1GRO ICT 2.40385
49 5JFT ACE ASP GLU VAL ASP 0QE 2.40964
50 4N70 2HX 2.43902
51 2R4J 13P 2.46637
52 2R4J FAD 2.46637
53 4B74 1LH 2.46637
54 3MMG GLU THR VAL ARG PHE GLN SER ASP 2.48963
55 2I80 G1L 2.5
56 3OZ2 FAD 2.51889
57 2RH4 EMO 2.52708
58 5X20 NAD 2.5641
59 4QMN DB8 2.58065
60 5LYH 7B8 2.59067
61 1JXZ BCA 2.60223
62 4K5S PM0 2.61194
63 4K5S FAD 2.61194
64 5NWD 9C8 2.6178
65 2BSA FAD 2.64026
66 2BSA NAP 2.64026
67 4HWT 1B2 2.66344
68 1U7T TDT 2.68199
69 3AFH GSU 2.69058
70 4RLQ 3SK 2.69058
71 1O5O U5P 2.71493
72 3DLG GWE 2.72727
73 5XVG 8FX 2.73038
74 4EZW ASN ARG LEU LEU LEU THR GLY 2.73973
75 1KYZ SAH 2.73973
76 3JYN NDP 2.76923
77 6A1G 9OL 2.77778
78 5OJ7 AR6 2.7972
79 5HW4 SAM 2.82258
80 4MCC 21X 2.84553
81 4LJ3 C2E 2.86738
82 3WGT FAD 2.88184
83 1VLH PNS 2.89017
84 1KBJ FMN 2.91262
85 5MRH Q9Z 2.9148
86 2TCL RO4 2.95858
87 1PZ1 NAP 3.003
88 4HVA 4HV 3.01887
89 1Q3A NGH 3.0303
90 2BP1 NDP 3.05556
91 4Q0P 0MK 3.07692
92 1V7Z CRN 3.07692
93 1HFS L04 3.125
94 4FJU GLV 3.1339
95 4FJU NAI 3.1339
96 1Q3Q ANP 3.13901
97 1RZU ADP 3.13901
98 4CP8 MLI 3.13901
99 1KBI FMN 3.13901
100 1KBI PYR 3.13901
101 1YOA FAD 3.14465
102 1RL4 BRR 3.19149
103 3LL5 ATP 3.21285
104 4MSG 2C6 3.22581
105 3E2M E2M 3.24324
106 5GK9 ACO 3.26087
107 3CZ7 ACO 3.2967
108 3PTG 932 3.30579
109 6DEF GCP 3.32481
110 4BUY F37 3.33333
111 5LIA 6XN 3.36323
112 2WME NAP 3.36323
113 2IV2 MGD 3.36323
114 6DQU GLY ILE ILE ASN THR LEU 3.36323
115 4ZEI LAO 3.36323
116 3E9I XAH 3.36323
117 3BIY 01K 3.42105
118 1ZC3 GNP 3.42857
119 1UKZ AMP 3.44828
120 4CMI M4V 3.47222
121 1ZQ9 SAM 3.50877
122 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 3.52564
123 5DF1 NAP 3.53261
124 5DF1 58X 3.53261
125 2ZL4 ALA ALA ALA ALA 3.57143
126 4YBN FAD 3.57143
127 4HDO GNP 3.59281
128 4HDQ GNP 3.59281
129 5IBP ACE ASP GLU VAL ASP 0QE 3.59712
130 4JTA NAP 3.6036
131 5F3I 5UJ 3.61111
132 2VBQ BSJ 3.63636
133 3EAU PDN 3.66972
134 3EAU NDP 3.66972
135 3NYC IAR 3.67454
136 3NYC FAD 3.67454
137 1AFS NAP 3.71517
138 2QX0 APC 3.77358
139 1AXW UMP 3.77358
140 1SYN UMP 3.77358
141 2KCE D16 3.78788
142 1AIQ UMP 3.78788
143 1ZPR UMP 3.78788
144 4WVH ASP HIS ASP ALA HIS ALA 3.81166
145 4ZUL UN1 3.81166
146 3G6K POP 3.8961
147 1BKC INN 3.90625
148 5DK4 5BX 3.95137
149 5DK4 ATP 3.95137
150 5CUO COA 3.9604
151 2D4V NAD 3.9627
152 5WO4 B7V 3.97351
153 4R57 ACO 3.97727
154 3DEK RXD 4.01606
155 4I9B NAD 4.03587
156 5O96 SAM 4.08163
157 2C91 NAP 4.14201
158 3TE4 ACO 4.18605
159 3SJK LYS PRO VAL LEU ARG THR ALA 4.21053
160 4RVU NDP 4.21687
161 1G0N NDP 4.24028
162 4PO2 ASN ARG LEU LEU LEU THR GLY 4.25532
163 1UWK NAD 4.26009
164 1UWK URO 4.26009
165 3ICS FAD 4.26009
166 3ICT FAD 4.26009
167 4YRY NAD 4.34783
168 4YRY FAD 4.34783
169 3QX9 ATP 4.34783
170 4OWK NGA 4.34783
171 1PVC ILE SER GLU VAL 4.41176
172 4UYW H1S 4.43864
173 1RPN GDP 4.47761
174 5GUD 2IT 4.4843
175 5TBS ADE 4.52962
176 3NFD COA 4.57516
177 2WZM NA7 4.59364
178 5YGE ACO 4.5977
179 4J75 TYM 4.64548
180 3DCM SAM 4.6875
181 4IV9 FAD 4.70852
182 3BC9 G6D GLC ACI GLD GLC ACI GLD GLC BGC 4.70852
183 5N5U 7N8 4.77707
184 5N5U AMP 4.77707
185 4IAW LIZ 4.78723
186 3OYZ ACO 4.84988
187 4RGQ 13P 4.8913
188 4RGQ NDP 4.8913
189 5MZY 8EZ 4.90566
190 1XOC VAL ASP SER LYS ASN THR SER SER TRP 4.93274
191 3LVW GSH 4.93274
192 5JIY SAM 4.93274
193 1GUA GNP 4.93827
194 5ETR 5RW 4.96894
195 5ETR APC 4.96894
196 4PYA 2X3 4.96894
197 5O3Q CMP 5
198 4MNS 2AX 5.03145
199 4LXQ FON 5.10949
200 4LXQ TYD 5.10949
201 5LJB RTL 5.18518
202 4PYW ACE THR THR ALA ILE NH2 5.19802
203 1LQA NDP 5.20231
204 4ZTE 4RL 5.21327
205 3K56 IS3 5.26316
206 1IK4 PGH 5.26316
207 5T96 79J 5.26316
208 3SM2 478 5.30303
209 5Z2L NDP 5.30612
210 2PID YSA 5.33708
211 1O2D NAP 5.39084
212 3K87 FAD 5.40541
213 4TXJ THM 5.40541
214 3HXU A5A 5.44218
215 3TCT 3MI 5.51181
216 3SBZ MLI 5.55556
217 3E3U NVC 5.58376
218 1X8X TYR 5.59006
219 5LKT BCO 5.60538
220 2C94 TSF 5.625
221 3F8K COA 5.625
222 2AG5 NAD 5.69106
223 4I4Z 2NE 5.81818
224 3HAZ NAD 5.8296
225 5MTE BB2 5.83942
226 1PVS 7HP 6.02837
227 2RKV COA 6.05381
228 2RKV ZBA 6.05381
229 2Q37 3AL 6.07735
230 3HRD NIO 6.08108
231 5KF9 ACO 6.09756
232 6FIV 3TL 6.19469
233 2WOJ ADP ALF 6.21469
234 4XVU ATP 6.21469
235 3ZS9 ADP ALF 6.21469
236 3OV6 MK0 6.29723
237 1YNQ NDP 6.30915
238 4LO6 SIA GAL 6.31579
239 5F1R 42O 6.32911
240 2W14 WR2 6.43564
241 1Q1R FAD 6.49652
242 4POO SAM 6.5
243 3ZZH ARG 6.51466
244 5Z2M GTP 6.52174
245 2PVN P63 6.53409
246 4JE7 BB2 6.59898
247 4EBZ NAG NAG NAG NAG 6.60377
248 2I7N ACO 6.66667
249 4Z3X 4KX 6.70391
250 4Z3X MTE 6.70391
251 3M6P BB2 6.73575
252 5AYT L6Y 6.91824
253 5W4W 9WG 6.94864
254 5WL1 CUY 7.07071
255 5WL1 D3D 7.07071
256 4RRG A3T 7.0922
257 5YYF PHQ GLN THR ALA ARG LYS NH2 FOA 7.0922
258 1RM8 BAT 7.10059
259 3AIA SAM 7.109
260 2ZFN ACO 7.17391
261 3IES M24 7.17489
262 5C5H 4YB 7.17489
263 4FC7 NAP 7.22022
264 4FC7 COA 7.22022
265 5VSM 5AD 7.2327
266 5VSM MET 7.2327
267 1SQF SAM 7.45921
268 5Y5Q DUT 7.47126
269 3TLJ SAH 7.5067
270 3WV1 WHH 7.60234
271 4FAJ LEU VAL THR LEU VAL PHE VAL 7.84753
272 3EYA TDP 7.84753
273 2P4T NAP 8.06452
274 2GTE VA 8.06452
275 3G5K BB2 8.19672
276 1S17 GNR 8.33333
277 4EOX 0S5 8.37438
278 3UWB BB2 8.44156
279 1GAR U89 8.49057
280 1V3S ATP 8.62069
281 1JNR FAD 8.66667
282 5O1I 9GH 8.6758
283 1EXB NDP 8.73786
284 4X3H ARG ILE PRO SER TYR ARG TYR ARG TYR 8.86076
285 4MN3 ACE PHE ALA TYR M3L SER NH2 8.92857
286 2Y8E GNP 8.93855
287 4F07 FAD 8.94737
288 4AIG FLX 8.95522
289 4USI ATP 9.09091
290 3MTX PGT 9.27152
291 3WR7 COA 9.41177
292 1G27 BB1 9.52381
293 1Z83 AP5 9.69388
294 5OVV ACE ILE GLU SER THR GLU ILE 9.7561
295 4B7X NAP 9.82143
296 5H5F SAM 9.82906
297 5HI5 63Q 9.84848
298 4DR9 BB2 9.89583
299 4IMG NGF 9.89761
300 3T64 DU3 9.94475
301 4ONT SIA GAL BGC 10.0775
302 1QM5 PLP 10.0897
303 2BII MTV 10.3774
304 1ATL 0QI 10.396
305 3O7J 2AL 10.582
306 6H39 FGY 10.6061
307 3NZW BOC TY5 ALA RE0 ABN 10.6061
308 4G4S LDZ 10.6061
309 1H65 GDP 10.7407
310 3TMK T5A 11.1111
311 1MMQ RRS 11.1765
312 1DUC DUD 11.194
313 1CS4 GSP 11.3208
314 5T79 NDP 11.747
315 5LXT GTP 11.8881
316 6BCA GSP 11.8919
317 5OVC ACE GLU ALA GLN THR ARG LEU 12.5
318 1NNU TCT 12.6638
319 1NNU NAD 12.6638
320 1SBR VIB 13
321 6C8X BVR 13.1313
322 3PJU C2E 13.253
323 2RDT 2RD 13.6951
324 3H0L ADP 13.8298
325 2ED4 FAD 14.094
326 2GCN GDP 14.4279
327 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 14.7368
328 5E4R NAP 15.6951
329 1RZX ACE VAL LYS GLU SER LEU VAL 17.3469
330 3F4F UMP 17.9641
331 3R5J ACE ALA ASP VAL ALA ASA 18.75
332 1L6O SER LEU LYS LEU MET THR THR VAL 18.9474
333 2ZFZ ARG 18.9873
334 5LEF GTP 19.697
335 3P48 DUP 19.7279
336 3HV8 C2E 20.5224
337 1Q3P GLU ALA GLN THR ARG LEU 22.0183
338 5VWK PRO ALA TRP ASP GLU THR ASN LEU 29.5082
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