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Receptor
PDB id Resolution Class Description Source Keywords
2TPI 2.1 Å EC: 3.4.21.4 ON THE DISORDERED ACTIVATION DOMAIN IN TRYPSINOGEN. CHEMICAL LABELLING AND LOW-TEMPERATURE CRYSTALLOGRAPHY BOS TAURUS COMPLEX (PROTEINASE/INHIBITOR) HYDROLASE/HYDROLASE INHIBITOR COMPLEX
Ref.: ON THE DISORDERED ACTIVATION DOMAIN IN TRYPSINOGEN. CHEMICAL LABELLING AND LOW-TEMPERATURE CRYSTALLOGRAPHY ACTA CRYSTALLOGR.,SECT.B V. 38 1462 1982
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ILE VAL Z:1016;
Valid;
none;
Kd = 49 uM
230.308 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2TPI 2.1 Å EC: 3.4.21.4 ON THE DISORDERED ACTIVATION DOMAIN IN TRYPSINOGEN. CHEMICAL LABELLING AND LOW-TEMPERATURE CRYSTALLOGRAPHY BOS TAURUS COMPLEX (PROTEINASE/INHIBITOR) HYDROLASE/HYDROLASE INHIBITOR COMPLEX
Ref.: ON THE DISORDERED ACTIVATION DOMAIN IN TRYPSINOGEN. CHEMICAL LABELLING AND LOW-TEMPERATURE CRYSTALLOGRAPHY ACTA CRYSTALLOGR.,SECT.B V. 38 1462 1982
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 4TPI - VAL VAL n/a n/a
2 3TPI - ILE VAL n/a n/a
3 2TPI Kd = 49 uM ILE VAL n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4TPI - VAL VAL n/a n/a
2 3TPI - ILE VAL n/a n/a
3 2TPI Kd = 49 uM ILE VAL n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4TPI - VAL VAL n/a n/a
2 3TPI - ILE VAL n/a n/a
3 2TPI Kd = 49 uM ILE VAL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ILE VAL; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 ILE VAL 1 1
2 VAL VAL 0.648649 0.833333
3 MET VAL GLY GLY VAL VAL ILE ALA 0.6 0.966667
4 ALA ILE ALA VAL 0.5 0.9375
5 GLU VAL 0.5 0.777778
6 GLN ILE ILE 0.458333 0.90625
7 ARG VAL 0.45283 0.636364
8 SER PRO SER ILE 0.442308 0.682927
9 ILE ALA GLY 0.44 0.75
10 ILE GLU ILE 0.428571 0.805556
11 PRO ILE VAL 0.40678 0.652174
12 4WK 0.404762 0.709677
13 ASP GLN ILE ILE 0.4 0.90625
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2TPI; Ligand: ILE VAL; Similar sites found with APoc: 177
This union binding pocket(no: 1) in the query (biounit: 2tpi.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2GTF P1R None
2 5CLO NS8 None
3 6FX2 FUC C4W NAG BMA MAN NAG GAL None
4 5JKG 6LF 1.31004
5 2UYN 2KT 1.55039
6 2UYP PPI 1.55039
7 2VDF OCT 1.74672
8 3ITJ FAD 2.18341
9 5XDT MB3 2.18341
10 5N87 N66 2.18341
11 1P4V GLY 2.62009
12 3GD8 GOL 2.69058
13 4XMF HSM 2.71739
14 5VM6 9EG 2.91971
15 2YAK OSV 3.05677
16 3ZNN FAD 3.05677
17 3ZNN 4WL 3.05677
18 2AGC DAO 3.08642
19 2G30 ALA ALA PHE 3.44828
20 4WHZ 3NL 3.44828
21 3LGS ADE 3.49345
22 1USR SIA 3.49345
23 1RJW ETF 3.49345
24 4JWH SAH 3.49345
25 3LGS SAH 3.49345
26 1QKQ MAN 3.52113
27 6GNO XDI 3.7037
28 2DXU BT5 3.93013
29 4Q4K FMN 3.93013
30 4K55 H6P 4.03226
31 1ZD9 GDP 4.25532
32 3ZJX BOG 4.36681
33 1W8S FBP 4.36681
34 3KYF 5GP 5GP 4.36681
35 2QHS OCA 4.36681
36 1DZK PRZ 4.4586
37 1KGI T4A 4.72441
38 2QHV OC9 4.7619
39 4X6F 3XU 4.7619
40 5YJS SAL 4.80349
41 3G08 FEE 5.05051
42 5KJW 53C 5.17241
43 4MOB ADP 5.17241
44 3JU6 ANP 5.17241
45 3G5D 1N1 5.17241
46 4YRI 4JH 5.17241
47 1GT4 UNA 5.17241
48 4B0T ADP 5.17241
49 5Y4R C2E 5.17241
50 4R38 RBF 5.17241
51 3NZ1 3NY 5.24017
52 4XF6 ADP 5.24017
53 4XF6 LIP 5.24017
54 4XF6 INS 5.24017
55 1U6R ADP 5.67686
56 3QSB 743 5.67686
57 1VRP ADP 6.11354
58 5WL1 CUY 6.11354
59 5WL1 D3D 6.11354
60 2EFX NFA 6.11354
61 1VMK GUN 6.13718
62 5HWV MBN 6.15385
63 5DYO FLU 6.89655
64 1GPM AMP 6.89655
65 5G48 1FL 6.89655
66 3PP0 03Q 6.89655
67 5D9G GLU ASN LEU TYR PHE GLN 6.89655
68 2BPM 529 6.89655
69 5EJL C2E 6.89655
70 2XMY CDK 6.89655
71 4KBA 1QM 6.89655
72 3B6R ADP 6.89655
73 3WG3 A2G GAL NAG FUC 6.89655
74 3ZF8 GDP 6.89655
75 4UXU MLK 6.89655
76 1QD1 FON 6.89655
77 5HCY 60D 6.89655
78 4HPP GLU 6.89655
79 5H2U 1N1 6.9869
80 4RT1 C2E 7.14286
81 1F9V ADP 7.42358
82 5MRH Q9Z 7.86026
83 3GC8 B45 8.29694
84 4L50 D8X 8.29694
85 5FUI APY 8.33333
86 5C2N NAG 8.33333
87 4RF7 ARG 8.62069
88 2YKL NLD 8.62069
89 3DLG GWE 8.62069
90 4EIL NDP 8.62069
91 5UIU 8CG 8.62069
92 1NME 159 8.69565
93 3E7S AT2 8.73362
94 3T50 FMN 8.73362
95 5XHA FRU 9.60699
96 4BCN T9N 9.60699
97 3GFS FMN 9.77011
98 5YSI NCA 9.86842
99 1M15 ARG 10.0437
100 1M15 ADP 10.0437
101 3SAO DBH 10.3448
102 2P0D I3P 10.3448
103 3A23 GAL 10.3448
104 1YFS ALA 10.3448
105 3CBC DBS 10.3448
106 5ZHO A2G GLA FUC 10.3448
107 2PNC CLU 10.3448
108 4BG4 ADP 10.3448
109 5F7J ADE 10.3448
110 5VC5 96M 10.3448
111 2XVD AS6 10.3448
112 4NOS ITU 10.3448
113 1IA9 ANP 10.3448
114 2FR6 CTN 10.3448
115 5GVH FMN 10.3448
116 2JLD AG1 10.3448
117 2FR6 URI 10.3448
118 3VRY B43 10.3448
119 2QLU ADE 10.3448
120 2OFV 242 10.3448
121 4CQE CQE 10.4803
122 4X3R 686 10.917
123 5OCG 9R5 11.1111
124 1Y7P RIP 11.2108
125 1A5V Y3 12.0253
126 5BVE 4VG 12.069
127 1I1E DM2 12.069
128 5TZO 7V7 12.069
129 2Z49 AMG 12.069
130 4ITH RCM 12.069
131 2Y6Q I7T 12.069
132 3GDN HBX 12.069
133 6FA4 D1W 12.1387
134 4N70 2HX 12.2271
135 1RZU ADP 12.6638
136 1L5Y BEF 12.9032
137 1RYD GLC 13.7931
138 5F6U 5VK 13.7931
139 4WOE ADP 13.7931
140 5OF1 SAL 13.7931
141 4BHN BH9 13.7931
142 2VVL FAD 13.7931
143 4OJP MAL 13.7931
144 2VVM FAD 13.7931
145 1MFI FHC 14.0351
146 3EM0 CHD 15.2174
147 1SDW IYT 15.5172
148 1VJY 460 15.5172
149 2YIP YIO 15.5172
150 4ONA UW1 15.5172
151 3TTZ 07N 15.5172
152 3LAD FAD 15.5172
153 3NW7 LGV 15.5172
154 6CAM BGC 15.7205
155 3HCH RSM 17.1233
156 3JQ3 ADP 17.2414
157 1COY FAD 17.2414
158 1REQ DCA 18.7773
159 2Z3U CRR 18.9655
160 3HKW IX6 18.9655
161 5DQ8 FLF 18.9655
162 5LRT ADP 19.6507
163 3LJU IP9 20.6897
164 6EGU 43Y 20.6897
165 5L9O GOP 21.3974
166 1N62 MCN 22.4138
167 3H0L ADP 24.1379
168 3AD8 PYC 24.1379
169 3AD8 FAD 24.1379
170 2XYA 7L4 25.8621
171 5LXT GTP 25.8621
172 4BTV RB3 27.5862
173 3HRD NIO 27.5862
174 1I1Q TRP 31.0345
175 5ME4 HP4 34.4828
176 4LOO SB4 34.4828
177 5HW4 SAM 36.2069
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