Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA ALA ALA B:3;
Valid;
none;
submit data
231.252 n/a O=C([...
ALA VAL PRO ALA C:2;
Valid;
none;
submit data
356.423 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; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ALA ALA 1 1
2 ALA ALA ALA ALA 0.966667 1
3 ALA ALA ALA ALA ALA ALA ALA 0.966667 1
4 ALA ALA ALA ALA ALA ALA 0.966667 1
5 DAL DAL 0.766667 0.84
6 ALA ALA 0.766667 0.84
7 ALA ALA ALA ALA SER ALA ALA 0.659091 0.694444
8 ALA THR ALA ALA 0.642857 0.833333
9 ALA ALA LEU ALA ALA LEU LEU ALA ALA 0.630435 0.806452
10 ALA ALA ALA ALA ALA 0.589744 0.92
11 ASP GLN ILE ILE 0.489796 0.833333
12 VAL THR SER VAL VAL 0.45283 0.675676
13 MET VAL GLY GLY VAL VAL ILE ALA 0.452381 0.724138
14 ALA LEU ALA LEU 0.44 0.806452
15 ALA ILE ALA VAL 0.431373 0.806452
16 ALA ALA SER ALA SER ALA 0.423077 0.648649
17 ALA LEU 0.404762 0.7
18 ALA ALA PHE 0.4 0.709677
Ligand no: 2; Ligand: ALA VAL PRO ALA; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA VAL PRO ALA 1 1
2 ALA VAL PRO ILE 0.716418 0.9375
3 ALA VAL PRO ILE ALA GLN LYS 0.681159 0.895833
4 ALA VAL PRO ILE ALA GLN 0.569767 0.865385
5 ACE ALA PRO ALA 0.567164 0.934783
6 SER VAL PRO ILE 0.558442 0.833333
7 ALA VAL PRO ILE ALA GLN LYS SER GLU 0.54023 0.826923
8 ALA VAL PRO TRP 0.533333 0.833333
9 ALA PRO THR 0.514706 0.88
10 GLU PTR LEU GLY LEU ASP VAL PRO VAL 0.511905 0.882353
11 ASP SER THR THR PRO ALA PRO THR 0.481928 0.781818
12 ILE PRO ILE 0.453333 0.895833
13 ALA THR PRO PHE GLN GLU 0.443182 0.796296
14 389 0.435294 0.792453
15 SER SER GLY LYS VAL PRO LEU 0.434343 0.789474
16 SER SER GLY LYS VAL PRO LEU SER 0.427184 0.775862
17 ASN LEU VAL PRO THR VAL ALA THR VAL 0.419048 0.775862
18 ASN LEU VAL PRO VAL VAL ALA THR VAL 0.415094 0.775862
19 PRO GLY PRO LEU PRO ALA 0.414894 0.849057
20 ALA PRO 0.412698 0.826087
21 LYS PRO LYS 0.4125 0.854167
22 ASN LEU VAL PRO SER VAL ALA THR VAL 0.40367 0.75
23 SER THR CYS PRO ALA ALA 0.4 0.754386
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: 21
This union binding pocket(no: 1) in the query (biounit: 4c2c.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1VJ7 GPX 0.01268 0.41102 1.78117
2 2ZQO NGA 0.0273 0.4008 2.30769
3 2Z48 NGA 0.0008384 0.47456 2.5463
4 2Z48 A2G 0.00105 0.46821 2.5463
5 1O9U ADZ 0.02091 0.40486 2.85714
6 4N14 WR7 0.0143 0.41769 2.86624
7 3AJ6 NGA 0.01552 0.41547 3.14685
8 4LO2 GAL BGC 0.003086 0.43427 3.40136
9 4OUJ LBT 0.002254 0.45221 3.58306
10 1AX2 NDG GAL 0.02228 0.40484 4.1841
11 2Z9I GLY ALA THR VAL 0.0001163 0.5292 4.32099
12 5LPG 71V 0.02181 0.4011 4.87805
13 5X8I SQZ 0.009082 0.40767 5.20231
14 4ZS4 ATP 0.007758 0.40008 5.21173
15 3PDT ADP 0.006976 0.41298 5.81818
16 3SUD SUE 0.007055 0.40037 5.91133
17 3X01 AMP 0.008365 0.42959 6.87023
18 2XCF BBQ 0.007205 0.40491 7.07071
19 4WYU SER TRP PHE GLN THR ASP LEU 0.004225 0.41901 10.8491
20 4ZGR NGA GAL 0.003621 0.44783 10.9312
21 1RZX ACE VAL LYS GLU SER LEU VAL 0.0001377 0.41641 17.3469
Pocket No.: 2; Query (leader) PDB : 4C2C; Ligand: ALA ALA ALA; Similar sites found: 158
This union binding pocket(no: 2) in the query (biounit: 4c2c.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3UOY NAP 0.01757 0.4494 1.12108
2 3UCL CYH 0.0438 0.41272 1.34529
3 3UCL FAD 0.0438 0.41272 1.34529
4 3UCL NAP 0.04642 0.41272 1.34529
5 2FGE ALA ALA LEU THR ARG ALA 0.03081 0.40468 1.56951
6 5LRT ADP 0.02061 0.40324 1.56951
7 2WTX VDO 0.01241 0.43147 1.79372
8 2WTX UDP 0.01192 0.43147 1.79372
9 1U2Z SAH 0.002634 0.44801 1.84758
10 3CV6 NAP 0.01222 0.43263 1.85759
11 3CV6 HXS 0.01268 0.43263 1.85759
12 3QOX SAH 0.006472 0.42043 1.87793
13 4Z5W TYS ILE TYS THR GLN 0.003618 0.45794 2.01794
14 3N3T C2E 0.0191 0.40418 2.04082
15 1JIL 485 0.005593 0.44744 2.14286
16 3AQV TAK 0.005618 0.43631 2.17391
17 2AAZ UMP 0.02037 0.40059 2.2082
18 4IJP 1EH 0.01185 0.42304 2.23464
19 1B7H LYS NLE LYS 0.01987 0.42954 2.24215
20 2Y6Q I7T 0.03808 0.41745 2.26131
21 1R55 097 0.005202 0.41581 2.33645
22 2FFQ GSP 0.01135 0.41227 2.33918
23 1GRO ICT 0.04513 0.41139 2.40385
24 5JFT ACE ASP GLU VAL ASP 0QE 0.004639 0.4435 2.40964
25 4N70 2HX 0.03642 0.42253 2.43902
26 4B74 1LH 0.02663 0.40042 2.46637
27 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.004209 0.45755 2.48963
28 2BSA FAD 0.03632 0.42015 2.64026
29 2BSA NAP 0.03727 0.42015 2.64026
30 4HWT 1B2 0.01579 0.41482 2.66344
31 1U7T TDT 0.03726 0.41974 2.68199
32 3AFH GSU 0.005042 0.42933 2.69058
33 1O5O U5P 0.008346 0.41148 2.71493
34 4EZW ASN ARG LEU LEU LEU THR GLY 0.01699 0.41565 2.73973
35 1KYZ SAH 0.01101 0.41272 2.73973
36 3JYN NDP 0.007232 0.45704 2.76923
37 4YLL 4E3 0.01206 0.41537 2.77008
38 4MCC 21X 0.03018 0.40595 2.84553
39 4LJ3 C2E 0.02463 0.40747 2.86738
40 2TCL RO4 0.00527 0.43643 2.95858
41 1PZ1 NAP 0.02221 0.40858 3.003
42 4HVA 4HV 0.02127 0.4153 3.01887
43 1Q3A NGH 0.01947 0.40093 3.0303
44 3KRR DQX 0.04292 0.40928 3.05085
45 2BP1 NDP 0.01558 0.42349 3.05556
46 1HFS L04 0.02476 0.41665 3.125
47 4FJU GLV 0.02789 0.41633 3.1339
48 4FJU NAI 0.02668 0.41633 3.1339
49 1Q3Q ANP 0.01139 0.42996 3.13901
50 4CP8 MLI 0.01614 0.4024 3.13901
51 1KBI PYR 0.03806 0.40077 3.13901
52 1RL4 BRR 0.0003104 0.42535 3.19149
53 4MSG 2C6 0.03228 0.40822 3.22581
54 3E2M E2M 0.0353 0.40699 3.24324
55 5GK9 ACO 0.01778 0.40576 3.26087
56 3CZ7 ACO 0.02685 0.40584 3.2967
57 3PTG 932 0.01995 0.40266 3.30579
58 2IV2 MGD 0.009662 0.43583 3.36323
59 2WME NAP 0.005922 0.42503 3.36323
60 3BIY 01K 0.009472 0.429 3.42105
61 1ZC3 GNP 0.01204 0.41198 3.42857
62 1UKZ AMP 0.0111 0.41752 3.44828
63 1ZQ9 SAM 0.02218 0.40148 3.50877
64 2ZL4 ALA ALA ALA ALA 0.0005714 0.43572 3.57143
65 4HDO GNP 0.02614 0.41169 3.59281
66 4HDQ GNP 0.02462 0.41062 3.59281
67 1AFS NAP 0.02417 0.41904 3.71517
68 1AXW UMP 0.01376 0.40466 3.77358
69 2KCE D16 0.03463 0.40953 3.78788
70 1ZPR UMP 0.01261 0.40289 3.78788
71 3G6K POP 0.0326 0.40575 3.8961
72 1BKC INN 0.004616 0.42683 3.90625
73 2D4V NAD 0.0105 0.43404 3.9627
74 3DEK RXD 0.02179 0.41199 4.01606
75 2C91 NAP 0.017 0.41908 4.14201
76 3TE4 ACO 0.01039 0.43381 4.18605
77 3SJK LYS PRO VAL LEU ARG THR ALA 0.002654 0.40499 4.21053
78 2VEZ G6P 0.03281 0.40425 4.21053
79 1G0N NDP 0.03812 0.4133 4.24028
80 3ICT FAD 0.03254 0.42049 4.26009
81 3QX9 ATP 0.0125 0.40318 4.34783
82 4OWK NGA 0.013 0.40092 4.34783
83 1PVC ILE SER GLU VAL 0.001106 0.41518 4.41176
84 4J75 TYM 0.04135 0.40009 4.64548
85 3DCM SAM 0.003909 0.45138 4.6875
86 3BC9 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.04206 0.40287 4.70852
87 5U61 7WG 0.01307 0.4369 4.84429
88 4RGQ NDP 0.02169 0.40456 4.8913
89 4RGQ 13P 0.03279 0.40222 4.8913
90 3LVW GSH 0.03082 0.40909 4.93274
91 4MNS 2AX 0.01407 0.44459 5.03145
92 4LXQ FON 0.03281 0.41372 5.10949
93 4LXQ TYD 0.03281 0.41372 5.10949
94 1LQA NDP 0.02788 0.40616 5.20231
95 4ZTE 4RL 0.01209 0.41438 5.21327
96 3K56 IS3 0.011 0.41345 5.26316
97 3SM2 478 0.03138 0.40139 5.30303
98 2PID YSA 0.006284 0.44721 5.33708
99 1O2D NAP 0.04757 0.40144 5.39084
100 3K87 FAD 0.01513 0.42204 5.40541
101 4TXJ THM 0.01839 0.41266 5.40541
102 2C94 TSF 0.01809 0.41477 5.625
103 3F8K COA 0.03703 0.40102 5.625
104 3G35 F13 0.02281 0.40374 5.70342
105 1PVS 7HP 0.004456 0.40066 6.02837
106 2RKV COA 0.02464 0.41679 6.05381
107 2RKV ZBA 0.0277 0.41679 6.05381
108 4HIA FMN 0.03047 0.42465 6.25
109 3QDY CBS 0.01207 0.4098 6.29371
110 3OV6 MK0 0.04175 0.41371 6.29723
111 4LO6 SIA GAL 0.001549 0.40215 6.31579
112 2W14 WR2 0.002154 0.44084 6.43564
113 4POO SAM 0.02556 0.40213 6.5
114 3ZZH ARG 0.01564 0.41201 6.51466
115 4JE7 BB2 0.0004112 0.48553 6.59898
116 4EBZ NAG NAG NAG NAG 0.001303 0.45821 6.60377
117 2I7N ACO 0.01847 0.40519 6.66667
118 3M6P BB2 0.002319 0.44466 6.73575
119 1RM8 BAT 0.007028 0.42492 7.10059
120 3AIA SAM 0.008933 0.41733 7.109
121 5L2J 70E 0.01661 0.46167 7.14286
122 5L2J 6UL 0.0159 0.46167 7.14286
123 3IES M24 0.03376 0.42354 7.17489
124 5C5H 4YB 0.01649 0.41529 7.17489
125 4FC7 COA 0.04348 0.41459 7.22022
126 4FC7 NAP 0.04348 0.41459 7.22022
127 3WV1 WHH 0.02746 0.43034 7.60234
128 2P4T NAP 0.008468 0.42358 8.06452
129 2GTE VA 0.03099 0.41084 8.06452
130 1V3S ATP 0.01025 0.4159 8.62069
131 1V35 NAI 0.04616 0.40204 8.81459
132 4MN3 ACE PHE ALA TYR M3L SER NH2 0.003524 0.44285 8.92857
133 4YEF 4CQ 0.04503 0.40059 8.98876
134 4USI ATP 0.03322 0.40481 9.09091
135 3MTX PGT 0.03145 0.42031 9.27152
136 4IMG NGF 0.02102 0.40669 9.89761
137 3T64 DU3 0.03208 0.40298 9.94475
138 1QM5 PLP 0.02703 0.41468 10.0897
139 3G5D 1N1 0.0318 0.42794 10.1399
140 2BII MTV 0.01906 0.40822 10.3774
141 1ATL 0QI 0.01531 0.40651 10.396
142 3O7J 2AL 0.004056 0.42805 10.582
143 3NZW BOC TY5 ALA RE0 ABN 0.0001441 0.53695 10.6061
144 4G4S LDZ 0.0001574 0.52561 10.6061
145 1H65 GDP 0.01943 0.40132 10.7407
146 3TMK T5A 0.04084 0.40488 11.1111
147 3PJU C2E 0.01699 0.42921 13.253
148 2RDT 2RD 0.04805 0.40158 13.6951
149 3H0L ADP 0.01749 0.40102 13.8298
150 2ED4 FAD 0.02946 0.40176 14.094
151 2GCN GDP 0.02891 0.40156 14.4279
152 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 0.0001512 0.53389 14.7368
153 1RZX ACE VAL LYS GLU SER LEU VAL 0.01158 0.41132 17.3469
154 3F4F UMP 0.01642 0.40225 17.9641
155 3R5J ACE ALA ASP VAL ALA ASA 0.008472 0.43462 18.75
156 1L6O SER LEU LYS LEU MET THR THR VAL 0.002814 0.45703 18.9474
157 2BLF MSS 0.007751 0.43268 19.7531
158 2V3B FAD 0.02996 0.41937 20
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