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Receptor
PDB id Resolution Class Description Source Keywords
2PKA 2.05 Å EC: 3.4.21.35 REFINED 2 ANGSTROMS X-RAY CRYSTAL STRUCTURE OF PORCINE PANCREATIC KALLIKREIN A, A SPECIFIC TRYPSIN-LIKE SERINE P ROTEINASE. CRYSTALLIZATION, STRUCTURE DETERMINATION, CR YSTALLOGRAPHIC REFINEMENT, STRUCTURE AND ITS COMPARISON WIT H BOVINE TRY SUS SCROFA SERINE PROTEINASE
Ref.: REFINED 2 A X-RAY CRYSTAL STRUCTURE OF PORCINE PANCREATIC KALLIKREIN A, A SPECIFIC TRYPSIN-LIKE SERINE PROTEINASE. CRYSTALLIZATION, STRUCTURE DETERMINATION, CRYSTALLOGRAPHIC REFINEMENT, STRUCTURE AND ITS COMPARISON WITH BOVINE TRYPSIN. J.MOL.BIOL.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BEN B:1;
Y:1;
 Valid;
Valid;
 none;
none;
 submit data
120.152 C7 H8 N2 [H]/N...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2PKA 2.05 Å EC: 3.4.21.35 REFINED 2 ANGSTROMS X-RAY CRYSTAL STRUCTURE OF PORCINE PANCREATIC KALLIKREIN A, A SPECIFIC TRYPSIN-LIKE SERINE P ROTEINASE. CRYSTALLIZATION, STRUCTURE DETERMINATION, CR YSTALLOGRAPHIC REFINEMENT, STRUCTURE AND ITS COMPARISON WIT H BOVINE TRY SUS SCROFA SERINE PROTEINASE
Ref.: REFINED 2 A X-RAY CRYSTAL STRUCTURE OF PORCINE PANCREATIC KALLIKREIN A, A SPECIFIC TRYPSIN-LIKE SERINE PROTEINASE. CRYSTALLIZATION, STRUCTURE DETERMINATION, CRYSTALLOGRAPHIC REFINEMENT, STRUCTURE AND ITS COMPARISON WITH BOVINE TRYPSIN. J.MOL.BIOL.
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2PKA - BEN C7 H8 N2 [H]/N=C(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2PKA - BEN C7 H8 N2 [H]/N=C(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2PKA - BEN C7 H8 N2 [H]/N=C(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BEN; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 BEN 1 1
2 BAM 0.52 0.941176
3 NTN 0.481481 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2PKA; Ligand: BEN; Similar sites found with APoc: 105
This union binding pocket(no: 1) in the query (biounit: 2pka.bio3) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4IF4 BEF None
2 2BD0 NAP None
3 1UPT GTP None
4 5IDM ANP 1.31579
5 2JAP NDP 2.63158
6 4NBU NAI 2.63158
7 4OXX FMN 3.28947
8 3TN7 NJP 3.75
9 2BME GNP 3.94737
10 1E5D FMN 3.94737
11 2POC UD1 4.60526
12 2AQJ FAD 4.60526
13 2AQJ TRP 4.60526
14 3AY6 NAI 4.60526
15 4Q4K FMN 4.60526
16 2FOJ GLY ALA ARG ALA HIS SER SER 4.60526
17 3OID NDP 4.60526
18 3WH2 FLC 5
19 3P8N L4T 5.26316
20 3KEE 30B 5.26316
21 5O98 NAP 5.26316
22 2WSB NAD 5.26316
23 6BQK Z1E 5.26316
24 3SUD SUE 5.26316
25 6CZI 38E 5.35714
26 1Z08 GNP 5.92105
27 1U9Q 186 6.25
28 1IY8 NAD 6.25
29 1Z6Z NAP 6.25
30 4D57 ARG AMP 6.25
31 3R5Y F42 6.25
32 2ART LPA AMP 6.57895
33 1U7T TDT 6.57895
34 1XG5 NAP 6.57895
35 5U3B 7TD 7.23684
36 3FD5 AP2 7.5
37 3P7G MAN 7.5
38 2WLG SOP 7.5
39 5FPE 3TR 7.5
40 4SGA ACE PRO ALA PRO PHE 7.89474
41 1G0N NDP 7.89474
42 5WM2 SAL 7.89474
43 5WM2 AMP 7.89474
44 2OUA AES 8.55263
45 1GEG NAD 8.55263
46 1OPK P16 8.55263
47 1BDB NAD 8.55263
48 4FN4 NAD 8.55263
49 3NOJ PYR 8.75
50 3P3G UKW 8.75
51 3P3G 3P3 8.75
52 1PR9 NAP 8.75
53 1VL8 NAP 8.75
54 4GR5 APC 8.75
55 3AFN NAP 8.75
56 4CL6 7SB 8.75
57 1MDB AMP DBH 8.75
58 1Z06 GNP 9.21053
59 1RY2 AMP 10
60 5BSR AMP 10
61 1HPG BOC ALA ALA PRO GLU 10
62 1ZEM NAD 10
63 4CQM NAP 10
64 3WOL VAL TYR 10.5263
65 1RDL MMA 10.6195
66 1PG4 PRX 11.1842
67 1PG4 COA 11.1842
68 1T57 FMN 11.1842
69 1F5N GNP 11.1842
70 2DKN NAI 11.1842
71 3RS8 APR 11.1842
72 3CW9 AMP 11.1842
73 4GCZ ADP 11.1842
74 6BSX GDP 11.1842
75 4RF2 NAP 11.25
76 2QQF A1R 11.25
77 1DL5 SAH 11.25
78 1P7W PRO ALA PRO PHE ALA SER ALA 11.8421
79 1TT8 PHB 12.5
80 3SSO SAH 12.5
81 3MMG GLU THR VAL ARG PHE GLN SER ASP 15
82 2JAH NDP 15
83 5JKG 6LF 15.1316
84 4X6I 3Y1 15.1316
85 2ZKJ ADP 15.7895
86 4YOI 4F4 16.25
87 5JWI ARG GLU 16.25
88 2XYA 7L4 19.7368
89 4PQG UDP 20
90 4YLU R30 21.25
91 5JXF ARG ASP 21.25
92 2YY8 SAM 26.25
93 1XHL NDP 27.6316
94 2YYE APC 28.75
95 1OSS BEN 39.4737
96 1PQ7 ARG 42.1053
97 2VH6 GSV 46.25
98 1NFU RRP 46.25
99 4BTI 7R9 46.25
100 5A8Y VBM 46.25
101 1FIW PBZ 47.3684
102 2B7D C1B 48.75
103 2EC9 24X 48.75
104 5L2Z 70C 48.75
105 1YGC 905 48.75
106 2P3T 993 50
107 2H9E DTY ILE ARG LEU LPD 50
Pocket No.: 2; Query (leader) PDB : 2PKA; Ligand: BEN; Similar sites found with APoc: 30
This union binding pocket(no: 2) in the query (biounit: 2pka.bio3) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1RM4 NDP 2.5
2 3FUU ADN 3.75
3 5A89 FMN 3.94737
4 5A89 ADP 3.94737
5 4EWH T77 4.60526
6 4BAS GNP 4.60526
7 3A28 NAD 4.60526
8 3LXD FAD 5
9 5MEX SZZ 5.92105
10 5MEX PAP 5.92105
11 3O26 NDP 6.25
12 6F97 FAD 7.23684
13 1TDF NAP 7.5
14 1TDF FAD 7.5
15 2D1S SLU 7.5
16 2ZFZ ARG 7.59494
17 3QV1 NAD 8.53659
18 3TAY MN0 8.55263
19 1OIX GDP 8.75
20 5XC5 GTP 8.75
21 6GQM F8H 8.75
22 5W5R PYR 8.75
23 5DI3 GNP 10
24 2Q2V NAD 11.25
25 1JA9 NDP 11.8421
26 3UYK 0CX 12.5
27 1X7D ORN 14.4737
28 2ZXI FAD 16.25
29 5NMX FAD 18.75
30 3QBT GNP 22.8571
Pocket No.: 3; Query (leader) PDB : 2PKA; Ligand: BEN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2pka.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2PKA; Ligand: BEN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2pka.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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