Receptor
PDB id Resolution Class Description Source Keywords
1GI9 1.8 Å EC: 3.4.21.73 A NOVEL SERINE PROTEASE INHIBITION MOTIF INVOLVING A MULTI-C SHORT HYDROGEN BONDING NETWORK AT THE ACTIVE SITE HOMO SAPIENS THREE-CENTERED VERY SHORT HYDROGEN BOND OXYANION HOLE WATEOF PKA OF HIS57 STRUCTURE-BASED DRUG DESIGN SPECIFICITY UROKINASE TRYPSIN THROMBIN ZN+2-MEDIATED INHIBITION BLOCLOTTING HYDROLASE
Ref.: A NOVEL SERINE PROTEASE INHIBITION MOTIF INVOLVING MULTI-CENTERED SHORT HYDROGEN BONDING NETWORK AT TH SITE. J.MOL.BIOL. V. 307 1451 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
123 B:246;
 Valid;
 none;
 Ki = 1.1 uM
283.305 C15 H15 N4 O2 COc1c...
CIT B:1;
B:2;
 Invalid;
Invalid;
 none;
none;
 submit data
192.124 C6 H8 O7 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1GJC 1.73 Å EC: 3.4.21.73 ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SITES OF TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS HOMO SAPIENS SELECTIVITY AT S1 H2O DISPLACEMENT UPA TPA SER190/ALA190PROTEASE STRUCTURE-BASED DRUG DESIGN BLOOD CLOTTING HYDR
Ref.: ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SER190 TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS. CHEM.BIOL. V. 8 1107 2001
Members (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1GI9 Ki = 1.1 uM 123 C15 H15 N4 O2 COc1ccc(c(....
2 1O5A Ki = 0.38 uM 696 C21 H17 N3 O c1ccc(cc1)....
3 1GJA Ki = 3.8 uM 135 C14 H13 N3 O2 [H]/N=C(c1....
4 1C5X Ki = 0.21 uM ESI C9 H8 I N2 S c1cc2c(cc(....
5 1GJB Ki = 0.45 uM 130 C20 H16 N4 O [H]/N=C(c1....
6 1C5Z Ki = 97 uM BAM C7 H9 N2 c1ccc(cc1)....
7 3IG6 ic50 = 0.025 uM 438 C33 H35 F2 N5 O4 CN(C)c1ccc....
8 1O3P Ki = 0.22 uM 655 C19 H20 N4 O2 c1cc(c(c(c....
9 1GJ7 Ki = 0.009 uM 132 C21 H17 Cl N3 O c1ccc(cc1)....
10 1C5W - FLC C6 H5 O7 C(C(=O)[O-....
11 1GJD Ki = 6 uM 136 C15 H13 Cl I N3 O2 [H]/N=C(c1....
12 1O5C Ki = 6 uM CR9 C21 H23 F N4 O2 C[C@H]1CCC....
13 1C5Y Ki = 63 uM ESP C8 H8 N3 S c1cc2cc(sc....
14 1GJC Ki = 0.45 uM 130 C20 H16 N4 O [H]/N=C(c1....
15 1GJ9 Ki = 0.011 uM 134 C22 H24 F N3 O2 [H]/N=C(c1....
16 1GJ8 Ki = 0.11 uM 133 C18 H19 F N4 O2 [H]/N=C(c1....
17 1O5B Ki = 1.7 uM ESI C9 H8 I N2 S c1cc2c(cc(....
18 1GI7 Ki = 31 uM 120 C13 H12 N5 O c1cc2c(cc1....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1GI9 Ki = 1.1 uM 123 C15 H15 N4 O2 COc1ccc(c(....
2 1O5A Ki = 0.38 uM 696 C21 H17 N3 O c1ccc(cc1)....
3 1GJA Ki = 3.8 uM 135 C14 H13 N3 O2 [H]/N=C(c1....
4 1C5X Ki = 0.21 uM ESI C9 H8 I N2 S c1cc2c(cc(....
5 1GJB Ki = 0.45 uM 130 C20 H16 N4 O [H]/N=C(c1....
6 1C5Z Ki = 97 uM BAM C7 H9 N2 c1ccc(cc1)....
7 3IG6 ic50 = 0.025 uM 438 C33 H35 F2 N5 O4 CN(C)c1ccc....
8 1O3P Ki = 0.22 uM 655 C19 H20 N4 O2 c1cc(c(c(c....
9 1GJ7 Ki = 0.009 uM 132 C21 H17 Cl N3 O c1ccc(cc1)....
10 1C5W - FLC C6 H5 O7 C(C(=O)[O-....
11 1GJD Ki = 6 uM 136 C15 H13 Cl I N3 O2 [H]/N=C(c1....
12 1O5C Ki = 6 uM CR9 C21 H23 F N4 O2 C[C@H]1CCC....
13 1C5Y Ki = 63 uM ESP C8 H8 N3 S c1cc2cc(sc....
14 1GJC Ki = 0.45 uM 130 C20 H16 N4 O [H]/N=C(c1....
15 1GJ9 Ki = 0.011 uM 134 C22 H24 F N3 O2 [H]/N=C(c1....
16 1GJ8 Ki = 0.11 uM 133 C18 H19 F N4 O2 [H]/N=C(c1....
17 1O5B Ki = 1.7 uM ESI C9 H8 I N2 S c1cc2c(cc(....
18 1GI7 Ki = 31 uM 120 C13 H12 N5 O c1cc2c(cc1....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1GI9 Ki = 1.1 uM 123 C15 H15 N4 O2 COc1ccc(c(....
2 1O5A Ki = 0.38 uM 696 C21 H17 N3 O c1ccc(cc1)....
3 1GJA Ki = 3.8 uM 135 C14 H13 N3 O2 [H]/N=C(c1....
4 1C5X Ki = 0.21 uM ESI C9 H8 I N2 S c1cc2c(cc(....
5 1GJB Ki = 0.45 uM 130 C20 H16 N4 O [H]/N=C(c1....
6 1C5Z Ki = 97 uM BAM C7 H9 N2 c1ccc(cc1)....
7 3IG6 ic50 = 0.025 uM 438 C33 H35 F2 N5 O4 CN(C)c1ccc....
8 1O3P Ki = 0.22 uM 655 C19 H20 N4 O2 c1cc(c(c(c....
9 1GJ7 Ki = 0.009 uM 132 C21 H17 Cl N3 O c1ccc(cc1)....
10 1C5W - FLC C6 H5 O7 C(C(=O)[O-....
11 1GJD Ki = 6 uM 136 C15 H13 Cl I N3 O2 [H]/N=C(c1....
12 1O5C Ki = 6 uM CR9 C21 H23 F N4 O2 C[C@H]1CCC....
13 1C5Y Ki = 63 uM ESP C8 H8 N3 S c1cc2cc(sc....
14 1GJC Ki = 0.45 uM 130 C20 H16 N4 O [H]/N=C(c1....
15 1GJ9 Ki = 0.011 uM 134 C22 H24 F N3 O2 [H]/N=C(c1....
16 1GJ8 Ki = 0.11 uM 133 C18 H19 F N4 O2 [H]/N=C(c1....
17 1O5B Ki = 1.7 uM ESI C9 H8 I N2 S c1cc2c(cc(....
18 1GI7 Ki = 31 uM 120 C13 H12 N5 O c1cc2c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 123; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 123 1 1
2 BMZ 0.597015 0.911111
3 785 0.518987 0.82
4 CR4 0.513889 0.866667
5 334 0.513158 0.816327
6 121 0.5 0.87234
7 802 0.486842 0.795918
8 780 0.475 0.866667
9 656 0.458824 0.807692
10 653 0.453488 0.75
11 801 0.447368 0.829787
12 312 0.43299 0.843137
13 655 0.431818 0.803922
14 120 0.43038 0.642857
15 847 0.420455 0.727273
Similar Ligands (3D)
Ligand no: 1; Ligand: 123; Similar ligands found: 234
No: Ligand Similarity coefficient
1 907 0.9629
2 124 0.9448
3 AO 0.9416
4 3MI 0.9400
5 122 0.9349
6 23M 0.9301
7 GA6 0.9251
8 1UR 0.9230
9 MI2 0.9214
10 L43 0.9192
11 ERJ 0.9165
12 OSY 0.9164
13 A45 0.9153
14 1UT 0.9148
15 01I 0.9112
16 S1C 0.9111
17 F08 0.9103
18 TVC 0.9101
19 1V0 0.9092
20 55H 0.9089
21 MBT 0.9082
22 AGI 0.9081
23 797 0.9080
24 Q92 0.9077
25 MTP 0.9076
26 97K 0.9073
27 NAR 0.9071
28 LU2 0.9059
29 26A 0.9045
30 0NJ 0.9043
31 CWE 0.9037
32 AV7 0.9031
33 49J 0.9028
34 LZ7 0.9026
35 245 0.9025
36 29F 0.9020
37 678 0.9017
38 205 0.9013
39 J2W 0.9011
40 0DJ 0.9006
41 08C 0.9002
42 5Z5 0.9000
43 1UZ 0.8999
44 IRH 0.8993
45 E98 0.8992
46 E92 0.8988
47 47X 0.8981
48 HCC 0.8977
49 27F 0.8976
50 SAK 0.8972
51 2OX 0.8970
52 3Q0 0.8969
53 338 0.8967
54 OUG 0.8961
55 UL4 0.8957
56 6BK 0.8956
57 KMP 0.8954
58 1V8 0.8952
59 A05 0.8948
60 A64 0.8946
61 J8D 0.8946
62 79X 0.8943
63 O9Z 0.8938
64 XAV 0.8930
65 7LU 0.8929
66 IYX 0.8926
67 06R 0.8923
68 6JP 0.8922
69 A63 0.8921
70 QUE 0.8921
71 3K1 0.8920
72 MRI 0.8919
73 5WW 0.8918
74 W2E 0.8904
75 2UV 0.8902
76 HRD 0.8900
77 6MY 0.8899
78 7G2 0.8896
79 6QT 0.8894
80 AX1 0.8893
81 F36 0.8886
82 IY5 0.8883
83 62D 0.8880
84 ESJ 0.8880
85 MR5 0.8875
86 DN8 0.8874
87 DFL 0.8872
88 B1N 0.8872
89 A73 0.8871
90 MRE 0.8869
91 20D 0.8869
92 B1W 0.8865
93 1V1 0.8864
94 A8D 0.8863
95 91F 0.8857
96 72G 0.8857
97 041 0.8854
98 68C 0.8853
99 OLU 0.8853
100 4AJ 0.8852
101 X2L 0.8850
102 TVZ 0.8849
103 2ZI 0.8849
104 1R5 0.8845
105 31F 0.8844
106 OUA 0.8843
107 A9E 0.8841
108 9EG 0.8841
109 KS2 0.8841
110 KWD 0.8836
111 4UM 0.8836
112 32F 0.8835
113 O9T 0.8828
114 E8Z 0.8828
115 X8I 0.8826
116 ECZ 0.8823
117 8E3 0.8821
118 9M9 0.8821
119 GN5 0.8820
120 73E 0.8816
121 KUQ 0.8816
122 S16 0.8814
123 39R 0.8812
124 6B5 0.8811
125 6FX 0.8808
126 C0V 0.8801
127 25F 0.8800
128 NKI 0.8800
129 AU6 0.8799
130 3XL 0.8791
131 72H 0.8785
132 1SX 0.8784
133 FSE 0.8777
134 106 0.8776
135 HV4 0.8775
136 O9Q 0.8771
137 F13 0.8769
138 LZ3 0.8766
139 5LP 0.8760
140 LZ4 0.8755
141 8XY 0.8755
142 OT4 0.8753
143 M3W 0.8753
144 SGW 0.8752
145 MR4 0.8750
146 5TU 0.8749
147 BRY 0.8747
148 MT6 0.8746
149 NZ4 0.8745
150 397 0.8745
151 4B8 0.8744
152 WF4 0.8736
153 U4J 0.8735
154 IDZ 0.8730
155 ENY 0.8730
156 JL7 0.8729
157 SZ5 0.8729
158 WDW 0.8728
159 P34 0.8727
160 4CN 0.8727
161 DFV 0.8726
162 FYO 0.8724
163 IMK 0.8724
164 LC1 0.8717
165 RF2 0.8717
166 6JO 0.8714
167 G2V 0.8710
168 TH1 0.8707
169 N5B 0.8706
170 BBP 0.8702
171 Z3R 0.8700
172 MYC 0.8699
173 1VG 0.8698
174 6T5 0.8695
175 8EC 0.8691
176 18E 0.8690
177 3F4 0.8687
178 AD6 0.8687
179 68Q 0.8684
180 O53 0.8682
181 7GK 0.8681
182 WG8 0.8680
183 NU3 0.8680
184 6H2 0.8679
185 1Q1 0.8676
186 DEH 0.8672
187 T21 0.8670
188 WZC 0.8667
189 E9L 0.8667
190 7FZ 0.8665
191 CDJ 0.8664
192 ESM 0.8663
193 517 0.8659
194 6JM 0.8657
195 M85 0.8653
196 KOT 0.8652
197 8M5 0.8651
198 RGK 0.8650
199 H32 0.8648
200 EES 0.8647
201 Z8R 0.8644
202 8E6 0.8643
203 KWV 0.8643
204 130 0.8641
205 HWB 0.8639
206 2WU 0.8631
207 6F3 0.8630
208 SAU 0.8629
209 KVN 0.8618
210 B1K 0.8617
211 J8G 0.8615
212 MR6 0.8610
213 IIH 0.8609
214 TUE 0.8609
215 Q2S 0.8604
216 CUE 0.8603
217 HUL 0.8597
218 3WL 0.8597
219 1UW 0.8587
220 6QX 0.8582
221 KK7 0.8581
222 SJR 0.8580
223 DH2 0.8578
224 BX4 0.8561
225 XEB 0.8552
226 STR 0.8552
227 BJ4 0.8550
228 END 0.8550
229 LJ5 0.8547
230 BUX 0.8544
231 3JC 0.8532
232 3Q1 0.8529
233 6MD 0.8529
234 T7O 0.8527
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1GJC; Ligand: 130; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 1gjc.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 3UTU 1TS 45.0593
2 1O0D 163 45.0593
3 2A2X NA9 45.0593
4 2A2X NA9 45.0593
5 5L2Z 70C 45.8498
6 1EB1 ZAL PRO MMO 46.2451
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