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...
View in 3D viewer
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: 31
This union binding pocket(no: 1) in the query (biounit: 2pka.bio3) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3FUU ADN 0.02752 0.40065 3.75
2 2BME GNP 0.02318 0.41163 3.94737
3 4BAS GNP 0.02249 0.40741 4.60526
4 2POC UD1 0.005396 0.40266 4.60526
5 3KEE 30B 0.01261 0.42063 5.26316
6 4NWK 2R8 0.02654 0.40583 5.26316
7 5MEX SZZ 0.04952 0.40711 5.92105
8 5MEX PAP 0.02253 0.40544 5.92105
9 3P7G MAN 0.01042 0.41688 7.5
10 4SGA ACE PRO ALA PRO PHE 0.00006626 0.45403 7.89474
11 2OUA AES 0.00002335 0.47875 8.55263
12 3P3G 3P3 0.02067 0.41906 8.75
13 3P3G UKW 0.02067 0.41906 8.75
14 1OIX GDP 0.02522 0.41017 8.75
15 1Z06 GNP 0.01644 0.41838 9.21053
16 1HPG BOC ALA ALA PRO GLU 0.0006505 0.42412 10
17 1RDL MMA 0.002393 0.45553 10.6195
18 2QQF A1R 0.03274 0.40455 11.25
19 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.001022 0.48664 15
20 2XYA 7L4 0.00006204 0.46251 19.7368
21 1OSS BEN 0.000000007067 0.67928 39.4737
22 1PQ7 ARG 0.0000000274 0.55743 42.1053
23 1NFU RRP 0.000000004302 0.73806 46.25
24 4BTI 7R9 0.00000003446 0.7094 46.25
25 5A8Y VBM 0.000002147 0.61507 46.25
26 2VH6 GSV 0.00000001109 0.50637 46.25
27 1FIW PBZ 0.000000001287 0.76042 47.3684
28 5L2Z 70C 0.00000103 0.66052 48.75
29 1YGC 905 0.0000003975 0.65347 48.75
30 2EC9 24X 0.0000001724 0.46146 48.75
31 2B7D C1B 0.00000004305 0.42725 48.75
32 2P3T 993 0.000000003997 0.54057 50
33 2H9E DTY ILE ARG LEU LPD 0.000000008364 0.5076 50
Pocket No.: 2; Query (leader) PDB : 2PKA; Ligand: BEN; 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: 2pka.bio3) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2PKA; Ligand: BEN; Similar sites found: 31
This union binding pocket(no: 3) in the query (biounit: 2pka.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UPT GTP 0.02754 0.40036 None
2 5IDM ANP 0.02294 0.4063 1.31579
3 3TN7 NJP 0.03142 0.41059 3.75
4 1E5D FMN 0.03537 0.40116 3.94737
5 2AQJ FAD 0.03476 0.43182 4.60526
6 2AQJ TRP 0.03392 0.43182 4.60526
7 2FOJ GLY ALA ARG ALA HIS SER SER 0.009607 0.40959 4.60526
8 3P8N L4T 0.01302 0.42447 5.26316
9 3SUD SUE 0.0302 0.40163 5.26316
10 1U9Q 186 0.01128 0.41781 6.25
11 1Z6Z NAP 0.02794 0.41209 6.25
12 3R5Y F42 0.03845 0.40096 6.25
13 1U7T TDT 0.04777 0.41073 6.57895
14 3FD5 AP2 0.006602 0.43343 7.5
15 1G0N NDP 0.02497 0.42457 7.89474
16 1PR9 NAP 0.02885 0.41615 8.75
17 3AFN NAP 0.04614 0.40396 8.75
18 1MDB AMP DBH 0.02774 0.40245 8.75
19 4GID 0GH 0.04486 0.44125 9.86842
20 1RY2 AMP 0.01022 0.41776 10
21 5BSR AMP 0.04518 0.41356 10
22 2Y4N PAC 0.02286 0.40938 10
23 1ZEM NAD 0.03393 0.40592 10
24 4CQM NAP 0.04121 0.40355 10
25 1T57 FMN 0.009603 0.4291 11.1842
26 2DKN NAI 0.03632 0.40558 11.1842
27 4GCZ ADP 0.02483 0.40058 11.1842
28 1P7W PRO ALA PRO PHE ALA SER ALA 0.0205 0.40866 11.8421
29 2JAH NDP 0.01872 0.42357 15
30 5JKG 6LF 0.04109 0.40987 15.1316
31 1XHL NDP 0.0285 0.41478 27.6316
Pocket No.: 4; Query (leader) PDB : 2PKA; Ligand: BEN; Similar sites found: 9
This union binding pocket(no: 4) in the query (biounit: 2pka.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1RM4 NDP 0.02963 0.41027 2.5
2 4Q4K FMN 0.0216 0.41554 4.60526
3 3LXD FAD 0.04804 0.40571 5
4 3O26 NDP 0.02232 0.41894 6.25
5 1TDF FAD 0.0225 0.43409 7.5
6 2D1S SLU 0.0351 0.40713 7.5
7 2Q2V NAD 0.03644 0.40846 11.25
8 1JA9 NDP 0.03454 0.41073 11.8421
9 3UYK 0CX 0.03885 0.41083 12.5
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