Receptor
PDB id Resolution Class Description Source Keywords
2QL9 2.14 Å EC: 3.4.22.60 CRYSTAL STRUCTURE OF CASPASE-7 WITH INHIBITOR AC-DQMD-CHO HOMO SAPIENS CYSTEINE PROTEASE APOPTOSIS THIOL PROTEASE ZYMOGEN HYDROHYDROLASE INHIBITOR COMPLEX
Ref.: PLASTICITY OF S2-S4 SPECIFICITY POCKETS OF EXECUTIO CASPASE-7 REVEALED BY STRUCTURAL AND KINETIC ANALYS FEBS J. V. 274 4752 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE ASP GLN MET ASJ E:701;
F:801;
Part of Protein;
Part of Protein;
none;
none;
submit data n/a n/a n/a n/a
CIT D:850;
Valid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
GLN GLY HIS GLY GLU G:810;
Valid;
none;
Ki = 0.94 nM
525.499 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QL9 2.14 Å EC: 3.4.22.60 CRYSTAL STRUCTURE OF CASPASE-7 WITH INHIBITOR AC-DQMD-CHO HOMO SAPIENS CYSTEINE PROTEASE APOPTOSIS THIOL PROTEASE ZYMOGEN HYDROHYDROLASE INHIBITOR COMPLEX
Ref.: PLASTICITY OF S2-S4 SPECIFICITY POCKETS OF EXECUTIO CASPASE-7 REVEALED BY STRUCTURAL AND KINETIC ANALYS FEBS J. V. 274 4752 2007
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2QL5 Ki = 8 nM GLN GLY HIS GLY GLU n/a n/a
2 2QL7 Ki = 550 nM GLN GLY HIS GLY GLU n/a n/a
3 2QLB Ki = 1300 nM GLN GLY HIS GLY GLU n/a n/a
4 2QL9 Ki = 0.94 nM GLN GLY HIS GLY GLU n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2QL5 Ki = 8 nM GLN GLY HIS GLY GLU n/a n/a
2 2QL7 Ki = 550 nM GLN GLY HIS GLY GLU n/a n/a
3 2QLB Ki = 1300 nM GLN GLY HIS GLY GLU n/a n/a
4 2QL9 Ki = 0.94 nM GLN GLY HIS GLY GLU n/a n/a
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2QL5 Ki = 8 nM GLN GLY HIS GLY GLU n/a n/a
2 2QL7 Ki = 550 nM GLN GLY HIS GLY GLU n/a n/a
3 2QLB Ki = 1300 nM GLN GLY HIS GLY GLU n/a n/a
4 2QL9 Ki = 0.94 nM GLN GLY HIS GLY GLU n/a n/a
5 1NME - 159 C9 H11 N O5 S2 c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIT; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 HCA 0.576923 0.884615
3 MAH 0.44 0.807692
Ligand no: 2; Ligand: GLN GLY HIS GLY GLU; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 GLN GLY HIS GLY GLU 1 1
2 THR ASP HIS GLY ALA GLU 0.539216 0.803571
3 LYS SER HIS GLN GLU 0.504854 0.867925
4 GLU LYS VAL HIS VAL GLN 0.481132 0.882353
5 LYS HIS LYS 0.466667 0.895833
6 HIS HIS HIS HIS HIS GLY SER 0.438776 0.843137
7 ALA HIS HIS 0.430233 0.795918
8 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR 0.428571 0.723077
9 LYS GLY GLY ALA ALY ARG HIS ARG 0.422764 0.810345
10 GLY HIS GLY 0.418605 0.87234
11 PHE ASN GLU LEU SER HIS LEU 0.411215 0.767857
12 ASP ALA GLU PHE ARG HIS ASP 0.410256 0.821429
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QL9; Ligand: CIT; Similar sites found: 130
This union binding pocket(no: 1) in the query (biounit: 2ql9.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3L2B B4P 0.01818 0.4306 None
2 2YMZ LAT 0.002262 0.4303 None
3 3ZXE PGZ 0.005253 0.42432 None
4 3ZW2 NAG GAL FUC 0.006672 0.41761 None
5 2QZT PLM 0.01587 0.41364 None
6 5H9Q TD2 0.005652 0.41346 None
7 5CJ3 52G 0.04134 0.40696 None
8 3RGA LSB 0.0001132 0.40371 None
9 4JGX PLM 0.006296 0.42811 1.55039
10 5DG2 GAL GLC 0.001943 0.43617 2.06186
11 1NYW DAU 0.02081 0.40806 2.31214
12 2QZ3 XYP XYP XYP 0.0145 0.41534 3.09278
13 5I8T LAC 0.006549 0.41778 3.46821
14 4J25 OGA 0.004192 0.4018 3.46821
15 1MDC PLM 0.01097 0.42877 3.78788
16 5XDT ZI7 0.01871 0.41326 3.8961
17 3AMN CBK 0.0007982 0.48629 4.12371
18 1N07 FMN 0.03934 0.40782 4.29448
19 4MLO PAM 0.0004936 0.49005 4.62428
20 4J7Q B7N 0.0173 0.43335 4.62428
21 3AGC RCC 0.01057 0.43093 4.62428
22 4P42 PEE 0.02042 0.40868 4.62428
23 5I2E 67D 0.01211 0.44735 5.15464
24 3E7O 35F 0.02439 0.42033 5.15464
25 2JEN GLC GLC BGC XYS BGC XYS 0.01081 0.41587 5.15464
26 2BYC FMN 0.0002161 0.40932 5.15464
27 1VRP ADP 0.01726 0.40885 5.15464
28 3OYW TDG 0.002695 0.40165 5.22388
29 2P7Q GG6 0.0007142 0.4717 5.26316
30 1X0P FAD 0.0007162 0.47132 5.59441
31 1JIF CU BLM 0.003943 0.46033 5.7377
32 4YZC STU 0.01736 0.42356 5.78035
33 3TYZ PAB 0.04424 0.40024 5.78035
34 4J6W CTP 0.04538 0.40017 6.09756
35 4NG2 OHN 0.003748 0.45173 6.18557
36 2QCS ANP 0.009876 0.42994 6.18557
37 5VNF VAL THR SER VAL VAL 0.004207 0.4289 6.18557
38 4K55 H6P 0.002283 0.42119 6.18557
39 1QKQ MAN 0.001911 0.40479 6.33803
40 3FW4 CAQ 0.002818 0.4639 6.35838
41 5HV0 AKG 0.0216 0.40555 6.35838
42 2WCJ M21 0.03543 0.40175 6.38298
43 5ML3 DL3 0.001681 0.48431 7.2165
44 1J3R 6PG 0.001356 0.45831 7.2165
45 3QP8 HL0 0.007406 0.42889 7.2165
46 3W8X FAD 0.02175 0.42722 7.2165
47 2XMY CDK 0.03541 0.42555 7.2165
48 1M15 ARG 0.0358 0.41028 7.2165
49 1M15 ADP 0.0358 0.41028 7.2165
50 2Y7P SAL 0.002556 0.40298 7.2165
51 3WUC GLC GAL 0.03721 0.40022 7.2165
52 3HAV ATP 0.01308 0.40467 7.51445
53 4PSB GA3 0.02443 0.41753 7.74194
54 3FW9 SLX 0.002034 0.45634 8.09249
55 2XK9 XK9 0.03278 0.4171 8.09249
56 3HX3 RET 0.000187 0.51455 8.24742
57 4OMJ 2TX 0.000812 0.50339 8.24742
58 4Q0L V14 0.002467 0.4597 8.24742
59 3G08 FEE 0.01133 0.44951 8.24742
60 5INJ 6C7 0.003322 0.42954 8.24742
61 5H2D ERG 0.01434 0.42139 8.24742
62 1S4M LUM 0.03 0.41032 8.24742
63 4EIP FAD 0.006055 0.46374 8.67052
64 4EIP K2C 0.0202 0.42928 8.67052
65 1A78 TDG 0.007118 0.4142 8.95522
66 3LVW GSH 0.01421 0.4318 9.24856
67 1GQG DCD 0.002693 0.44589 9.27835
68 1KQW RTL 0.004872 0.44251 9.27835
69 4B7P 9UN 0.0265 0.43114 9.27835
70 2DKH 3HB 0.02356 0.4291 9.27835
71 1IND EOT 0.003238 0.42591 9.27835
72 4IJP 1EH 0.01647 0.41612 9.27835
73 3EW2 BTN 0.01095 0.40988 9.27835
74 3W9R A8S 0.01824 0.40776 9.27835
75 1R87 XYP XYP XYP 0.01601 0.40361 9.27835
76 4AZP A9M 0.001868 0.47149 9.42029
77 5A3T MMK 0.002349 0.47223 9.82659
78 3M3E GAL A2G NPO 0.003287 0.42248 9.93789
79 1DMY AZM 0.002438 0.43846 10.3093
80 2UUU PL3 0.03651 0.42994 10.3093
81 1GP6 QUE 0.01957 0.4222 10.3093
82 1GP6 SIN 0.01701 0.41347 10.3093
83 1VYF OLA 0.0009888 0.48565 10.3704
84 3PQB VGP 0.0001057 0.53778 10.4046
85 2GQR ADP 0.0004845 0.48393 10.4046
86 4IMO PWZ 0.006293 0.40357 10.4046
87 2GQS ADP 0.0002289 0.40084 10.4046
88 4DE9 VTP 0.004803 0.44674 10.9827
89 3JU6 ANP 0.0155 0.40295 10.9827
90 3VQ2 LP4 LP5 MYR DAO 0.007679 0.452 11.3402
91 2OVD DAO 0.001002 0.42997 11.3402
92 5GLT BGC GAL NAG GAL 0.001786 0.42308 11.3402
93 3Q9N COA 0.04376 0.40166 11.3475
94 3OV6 MK0 0.006946 0.44544 12.3711
95 3O2K DST 0.000602 0.42754 12.3711
96 3AD8 FAD 0.03802 0.4265 12.3711
97 2HZQ STR 0.002261 0.41359 12.3711
98 2YFT DQR 0.01197 0.41303 12.3711
99 2DQU CPD 0.02981 0.40403 12.3711
100 1EWJ BLM 0.007035 0.44525 12.6984
101 5UI2 EQ3 0.01038 0.4443 12.7168
102 2J3M PRI 0.005651 0.44354 12.7168
103 2J3M ATP 0.008009 0.4326 12.7168
104 3AVS OGA 0.01143 0.40673 13.2948
105 3MTX PGT 0.009126 0.44164 13.4021
106 3NW7 LGV 0.03404 0.41973 13.4021
107 5LRT ADP 0.01729 0.41724 13.8728
108 2AGC DAO 0.0005139 0.42086 14.433
109 2AXR ABL 0.002662 0.41974 14.433
110 1URX AAL GAL AAL GLA 0.01355 0.41126 14.433
111 1ZM1 BGC BGC BGC 0.01644 0.40678 14.433
112 5FI4 5XV 0.00954 0.42026 15.4639
113 1W3T 3GR 0.01031 0.41526 15.4639
114 4PFC 2QX 0.02577 0.40666 15.4639
115 2Q4H AMP 0.03357 0.40544 15.4639
116 5F3I 5UJ 0.005258 0.46965 16.185
117 3MF2 AMP 0.01698 0.42243 16.185
118 1Z03 OCH 0.001983 0.40674 16.4948
119 4QPL V3L 0.01503 0.40669 16.4948
120 4HWT 1B2 0.02416 0.40099 16.4948
121 1FDQ HXA 0.02862 0.40258 16.7939
122 5KEW 6SB 0.004036 0.40401 17.0213
123 5HES 032 0.03123 0.40461 18.5567
124 4MP8 NAD 0.02349 0.42614 19.6532
125 3BXO UPP 0.00432 0.43415 20.6186
126 3Q8G PEE 0.0333 0.42088 21.6495
127 1PHK ATP 0.01797 0.41172 21.6495
128 3Q60 ATP 0.008075 0.42444 25.7732
129 2BMB PMM 0.02109 0.40309 27.8351
130 1LSH PLD 0.001616 0.48455 30.9278
Pocket No.: 2; Query (leader) PDB : 2QL9; Ligand: GLN GLY HIS GLY GLU; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2ql9.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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