Receptor
PDB id Resolution Class Description Source Keywords
4NBK 1.94 Å EC: 3.4.22.59 TAILORING SMALL MOLECULES FOR AN ALLOSTERIC SITE ON PROCASPA HOMO SAPIENS PROCASPSE-6 CASPASE-6 ZYMOGEN ALLOSTERIC STRUCTURE BASED DESIGN CYSTEINE PROTEASE HYDROLASE-HYDROLASE INHIBITOR CO
Ref.: TAILORING SMALL MOLECULES FOR AN ALLOSTERIC SITE ON PROCASPASE-6. CHEMMEDCHEM V. 9 73 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:403;
A:405;
A:402;
B:402;
B:401;
A:404;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
94.971 O4 P [O-]P...
2J5 A:401;
 Valid;
 none;
 Kd = 136 uM
214.263 C13 H14 N2 O Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HVA 2.07 Å EC: 3.4.22.59 MECHANISTIC AND STRUCTURAL UNDERSTANDING OF UNCOMPETITIVE IN OF CASPASE-6 HOMO SAPIENS CASPASE-6 ACTIVE VEID UNCOMPETITIVE INHIBITION TERNARY CCASPASE PROTEASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: MECHANISTIC AND STRUCTURAL UNDERSTANDING OF UNCOMPE INHIBITORS OF CASPASE-6. PLOS ONE V. 7 50864 2012
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4N6G - 2GQ C13 H14 N2 O c1ccc2c(c1....
2 4NBL Kd = 0.47 uM 2J6 C16 H13 F N4 O c1cc(c(nc1....
3 3S70 - ACE VAL GLU ILE ASA n/a n/a
4 4N7M Kd = 3.4 uM 2GQ C13 H14 N2 O c1ccc2c(c1....
5 4NBN Kd = 44 uM 2J7 C18 H18 N4 O2 c1ccc(c(c1....
6 4HVA Kd = 1.3 uM 4HV C23 H22 N2 O5 COc1ccc(cc....
7 4N7J - 2GQ C13 H14 N2 O c1ccc2c(c1....
8 4N5D Kd = 607 uM 2FQ C9 H10 N4 O Cc1ncc2c(n....
9 4NBK Kd = 136 uM 2J5 C13 H14 N2 O Cc1cccnc1N....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4N6G - 2GQ C13 H14 N2 O c1ccc2c(c1....
2 4NBL Kd = 0.47 uM 2J6 C16 H13 F N4 O c1cc(c(nc1....
3 3S70 - ACE VAL GLU ILE ASA n/a n/a
4 4N7M Kd = 3.4 uM 2GQ C13 H14 N2 O c1ccc2c(c1....
5 4NBN Kd = 44 uM 2J7 C18 H18 N4 O2 c1ccc(c(c1....
6 4HVA Kd = 1.3 uM 4HV C23 H22 N2 O5 COc1ccc(cc....
7 4N7J - 2GQ C13 H14 N2 O c1ccc2c(c1....
8 4N5D Kd = 607 uM 2FQ C9 H10 N4 O Cc1ncc2c(n....
9 4NBK Kd = 136 uM 2J5 C13 H14 N2 O Cc1cccnc1N....
50% Homology Family (55)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 6WI4 - LYS LEU PHE SER PHE GLY GLY n/a n/a
2 5IAR - ACE ASP GLU VAL ASP 0QE DTT n/a n/a
3 4EHF - ACE ASP GLU VAL ASP 0QE n/a n/a
4 4QUL - ACE ASP GLU VAL ASP 0QE n/a n/a
5 5IBR - ACE ASP GLU VAL ASP 0QE n/a n/a
6 4QUB - ACE ASP GLU VAL ASP 0QE n/a n/a
7 4QUA - ACE ASP GLU VAL ASP 0QE n/a n/a
8 4QTX - ACE ASP GLU VAL ASP 0QE n/a n/a
9 5IAS - ACE ASP GLU VAL ASP 0QE n/a n/a
10 4QUJ - ACE ASP GLU VAL ASP 0QE n/a n/a
11 4QU0 - ACE ASP GLU VAL ASP 0QE n/a n/a
12 4EHA - ACE ASP GLU VAL ASP 0QE n/a n/a
13 4QUI - ACE ASP GLU VAL ASP 0QE n/a n/a
14 5IAE - ACE ASP GLU VAL ASP 0QE n/a n/a
15 5I9T - ACE ASP GLU VAL ASP 0QE n/a n/a
16 5IAB - ACE ASP GLU VAL ASP 0QE n/a n/a
17 4QUD - ACE ASP GLU VAL ASP 0QE n/a n/a
18 4QU8 - ACE ASP GLU VAL ASP 0QE n/a n/a
19 4QU5 - ACE ASP GLU VAL ASP 0QE n/a n/a
20 5IAG - ASP ASP ASP MET n/a n/a
21 5IAK - ACE ASP GLU VAL ASP 0QE n/a n/a
22 4EHL - ACE ASP GLU VAL ASP 0QE n/a n/a
23 4QUE - ACE ASP GLU VAL ASP 0QE n/a n/a
24 4EHH - ACE ASP GLU VAL ASP 0QE n/a n/a
25 4EHK - ACE ASP GLU VAL ASP 0QE n/a n/a
26 5I9B - ACE ASP GLU VAL ASP 0QE n/a n/a
27 4EHD - ACE ASP GLU VAL ASP 0QE n/a n/a
28 4EHN - ACE ASP GLU VAL ASP 0QE n/a n/a
29 5IBP - ACE ASP GLU VAL ASP 0QE n/a n/a
30 4QUH - ACE ASP GLU VAL ASP 0QE n/a n/a
31 5IAJ - ACE ASP GLU VAL ASP 0QE n/a n/a
32 4QU9 - ACE ASP GLU VAL ASP 0QE n/a n/a
33 4QUG - ACE ASP GLU VAL ASP 0QE n/a n/a
34 5IBC - ACE ASP GLU VAL ASP 0QE n/a n/a
35 4N6G - 2GQ C13 H14 N2 O c1ccc2c(c1....
36 4NBL Kd = 0.47 uM 2J6 C16 H13 F N4 O c1cc(c(nc1....
37 3S70 - ACE VAL GLU ILE ASA n/a n/a
38 4N7M Kd = 3.4 uM 2GQ C13 H14 N2 O c1ccc2c(c1....
39 4NBN Kd = 44 uM 2J7 C18 H18 N4 O2 c1ccc(c(c1....
40 4HVA Kd = 1.3 uM 4HV C23 H22 N2 O5 COc1ccc(cc....
41 4N7J - 2GQ C13 H14 N2 O c1ccc2c(c1....
42 4N5D Kd = 607 uM 2FQ C9 H10 N4 O Cc1ncc2c(n....
43 4NBK Kd = 136 uM 2J5 C13 H14 N2 O Cc1cccnc1N....
44 3PD1 - ACE ASP GLU VAL ASP 0QE n/a n/a
45 2J33 - ACE ASP GLU VAL ASP 0QE n/a n/a
46 3PD0 - ACE ASP GLU VAL ASP 0QE n/a n/a
47 2J30 - ACE ASP GLU VAL ASP 0QE n/a n/a
48 3ITN - ACE ASP GLU VAL ASP 0QE n/a n/a
49 4QTY - ACE ASP GLU VAL ASP 0QE n/a n/a
50 2J32 - ACE ASP GLU VAL ASP 0QE n/a n/a
51 3PCX - ACE ASP GLU VAL ASP 0QE n/a n/a
52 3DEH ic50 = 149 nM RXA C9 H5 N O3 c1ccc2c(c1....
53 2J31 - ACE ASP GLU VAL ASP 0QE n/a n/a
54 3DEK ic50 = 27 nM RXD C21 H18 F N3 O6 c1cc(cc(c1....
55 5JFT - ACE ASP GLU VAL ASP 0QE n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2J5; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2J5 1 1
2 2J7 0.438596 0.837209
Similar Ligands (3D)
Ligand no: 1; Ligand: 2J5; Similar ligands found: 204
No: Ligand Similarity coefficient
1 11X 0.9577
2 848 0.9523
3 1YO 0.9477
4 4GU 0.9413
5 3QO 0.9334
6 3IP 0.9311
7 MJW 0.9301
8 A51 0.9245
9 GNW 0.9222
10 RE4 0.9218
11 XYP XYP 0.9216
12 4FP 0.9200
13 XYS XYS 0.9199
14 DBS 0.9195
15 TPM 0.9193
16 EMU 0.9188
17 LVP 0.9180
18 EXG 0.9177
19 QC1 0.9171
20 0OP 0.9171
21 OJD 0.9157
22 LL2 0.9155
23 SOJ 0.9154
24 H48 0.9145
25 HHV 0.9140
26 3D8 0.9128
27 FPL 0.9121
28 TMG 0.9117
29 6J5 0.9115
30 M5E 0.9112
31 HX8 0.9110
32 TCL 0.9100
33 A4V 0.9099
34 12R 0.9098
35 7VY 0.9095
36 CMU 0.9089
37 MJ5 0.9087
38 D4G 0.9072
39 AX4 0.9069
40 27M 0.9068
41 22F 0.9067
42 XYS XYP 0.9065
43 YOF 0.9064
44 5TO 0.9054
45 A18 0.9053
46 DAH 0.9051
47 TRP 0.9048
48 C53 0.9042
49 6MW 0.9041
50 XI7 0.9038
51 LR8 0.9036
52 DUR 0.9032
53 HO6 0.9026
54 DBE 0.9014
55 N2Y 0.9012
56 PPY 0.9011
57 9PL 0.9007
58 H4B 0.8994
59 4WF 0.8994
60 TOM 0.8992
61 CH8 0.8980
62 WCU 0.8972
63 6FG 0.8964
64 UAY 0.8962
65 8OE 0.8957
66 MUK 0.8952
67 H35 0.8951
68 ADN 0.8947
69 MXD 0.8945
70 8OB 0.8939
71 56D 0.8939
72 BZM 0.8938
73 PHE 0.8936
74 B5A 0.8936
75 5F1 0.8932
76 H7S 0.8932
77 JF5 0.8917
78 50Q 0.8914
79 4MP 0.8914
80 C6Z 0.8912
81 BDJ 0.8908
82 QTV 0.8908
83 3D1 0.8904
84 AP6 0.8898
85 TYR 0.8889
86 C1E 0.8889
87 4Z9 0.8886
88 9UL 0.8883
89 5VU 0.8882
90 ENO 0.8880
91 Q9P 0.8876
92 ITW 0.8875
93 CHQ 0.8867
94 P2L 0.8865
95 HNM 0.8863
96 X2M 0.8861
97 38B 0.8858
98 3NF 0.8856
99 S0F 0.8855
100 KUP 0.8855
101 H5E 0.8852
102 5AD 0.8849
103 LTN 0.8847
104 XYA 0.8847
105 THM 0.8846
106 MDR 0.8843
107 M6H 0.8843
108 FMB 0.8842
109 KYN 0.8841
110 FT1 0.8841
111 DCZ 0.8839
112 4Z1 0.8836
113 WV7 0.8835
114 22L 0.8833
115 NQ7 0.8829
116 BC3 0.8827
117 V15 0.8825
118 AX5 0.8819
119 DTY 0.8819
120 EXR 0.8813
121 QMR 0.8809
122 ZEZ 0.8808
123 FMC 0.8808
124 37E 0.8807
125 NAL 0.8807
126 FT2 0.8804
127 C0H 0.8801
128 JA3 0.8799
129 E9S 0.8796
130 B1T 0.8791
131 IEE 0.8791
132 MD6 0.8789
133 C4F 0.8787
134 SB7 0.8782
135 HBI 0.8775
136 A6H 0.8774
137 RAB 0.8764
138 ING 0.8764
139 3IL 0.8763
140 613 0.8762
141 S0I 0.8760
142 CJZ 0.8756
143 88R 0.8756
144 ZMG 0.8754
145 J9Y 0.8754
146 LOX XYP 0.8751
147 NOC 0.8750
148 5AV 0.8750
149 AD3 0.8747
150 AFX 0.8746
151 NW1 0.8738
152 E9P 0.8735
153 ARJ 0.8733
154 BHS 0.8731
155 AUY 0.8726
156 2LT 0.8720
157 HLP 0.8713
158 NXB 0.8713
159 EQW 0.8711
160 F91 0.8707
161 LTT 0.8705
162 B41 0.8704
163 DTR 0.8704
164 KPV 0.8703
165 4P8 0.8703
166 HVE 0.8701
167 I2E 0.8700
168 0QA 0.8698
169 9VQ 0.8697
170 M01 0.8689
171 ZEA 0.8677
172 GZV 0.8671
173 M74 0.8670
174 SLY 0.8663
175 1BN 0.8658
176 AHR AHR 0.8658
177 YIE 0.8657
178 5R8 0.8656
179 URI 0.8650
180 W23 0.8646
181 EDG AHR 0.8644
182 0FR 0.8637
183 6T5 0.8628
184 FUZ 0.8627
185 M2E 0.8626
186 5ER 0.8626
187 CMG 0.8626
188 B2K 0.8621
189 5JT 0.8621
190 G8V 0.8612
191 4BX 0.8609
192 TZM 0.8608
193 HNL 0.8606
194 GO8 0.8603
195 CTN 0.8600
196 YF3 0.8596
197 6JD 0.8594
198 3AD 0.8589
199 4K2 0.8589
200 SCE 0.8580
201 QRP 0.8578
202 IMQ 0.8550
203 5AE 0.8541
204 MBY 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HVA; Ligand: 4HV; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4hva.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4HVA; Ligand: 4HV; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4hva.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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