Receptor
PDB id Resolution Class Description Source Keywords
1PCA 2 Å EC: 3.4.12.2 THREE DIMENSIONAL STRUCTURE OF PORCINE PANCREATIC PROCARBOXYPEPTIDASE A. A COMPARISON OF THE A AND B Z YMOGENS AND THEIR DETERMINANTS FOR INHIBITION AND AC TIVATION SUS SCROFA HYDROLASE(C-TERMINAL PEPTIDASE)
Ref.: THREE-DIMENSIONAL STRUCTURE OF PORCINE PANCREATIC PROCARBOXYPEPTIDASE A. A COMPARISON OF THE A AND B ZYMOGENS AND THEIR DETERMINANTS FOR INHIBITION AND ACTIVATION. J.MOL.BIOL. V. 224 141 1992
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT A:600;
Valid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
VAL A:700;
Valid;
none;
submit data
117.146 C5 H11 N O2 CC(C)...
ZN A:400;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PCA 2 Å EC: 3.4.12.2 THREE DIMENSIONAL STRUCTURE OF PORCINE PANCREATIC PROCARBOXYPEPTIDASE A. A COMPARISON OF THE A AND B Z YMOGENS AND THEIR DETERMINANTS FOR INHIBITION AND AC TIVATION SUS SCROFA HYDROLASE(C-TERMINAL PEPTIDASE)
Ref.: THREE-DIMENSIONAL STRUCTURE OF PORCINE PANCREATIC PROCARBOXYPEPTIDASE A. A COMPARISON OF THE A AND B ZYMOGENS AND THEIR DETERMINANTS FOR INHIBITION AND ACTIVATION. J.MOL.BIOL. V. 224 141 1992
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1PCA - VAL C5 H11 N O2 CC(C)[C@@H....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3CPA - GLY TYR n/a n/a
2 1F57 Ki = 2.3 uM DCY C3 H7 N O2 S C([C@H](C(....
3 1CPS Ki = 0.22 uM CPM C11 H16 N2 O2 S CS(=N)(=N)....
4 2CTC Ki = 0.13 mM HFA C9 H10 O3 c1ccc(cc1)....
5 2RFH Ki = 0.15 uM 23N C10 H11 N O4 c1ccc(cc1)....
6 1HDQ Ki = 1.5 uM INF C10 H12 N2 O4 c1ccc(cc1)....
7 1IY7 Ki = 0.65 uM CXA C9 H12 N2 O4 S c1ccc(cc1)....
8 3FX6 Ki = 0.16 uM BPX C12 H15 N O6 c1ccc(cc1)....
9 8CPA Ki = 710 pM AGF C21 H25 N2 O8 P C[C@@H](C(....
10 1HEE Ki = 4.6 uM LHY C10 H12 N2 O4 c1ccc(cc1)....
11 1HDU Ki = 19 uM ING C10 H12 N2 O3 c1ccc(cc1)....
12 7CPA Ki = 11 fM FVF C30 H35 N2 O8 P CC(C)[C@H]....
13 6CPA Ki = 3 pM ZAF C22 H27 N2 O8 P C[C@@H](C(....
14 1CBX Ki = 0.45 uM BZS C11 H12 O4 c1ccc(cc1)....
15 1PCA - VAL C5 H11 N O2 CC(C)[C@@H....
16 2PCU - PHE ASN ARG PRO VAL n/a n/a
17 2V77 Ki = 8.7 uM PAY C12 H18 O8 C[C@@H](C[....
50% Homology Family (46)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 1NSA - BEN C7 H8 N2 [H]/N=C(c1....
2 4UIB ic50 = 0.001 uM GWX C26 H46 N4 O4 C[C@@]12CC....
3 2PIZ ic50 = 170 nM 606 C19 H24 N3 O4 P [H]/N=C(/N....
4 5LRG - 73N DLY VAL 73O MAA PHE n/a n/a
5 1ZG7 - P20 C10 H12 Cl N3 O2 S c1cc(c(cc1....
6 2PJ4 ic50 = 13 nM 414 C24 H31 N4 O7 P [H]/N=C(/N....
7 2PJ8 ic50 = 18 nM 17A C26 H31 N2 O6 P S CC(C)[C@H]....
8 4UIA ic50 = 0.19 uM FH9 C21 H40 N4 O4 CC(C)CCNC(....
9 2PJ9 ic50 = 12 nM 281 C20 H25 N4 O6 P S2 CC(C)[C@H]....
10 1ZG9 - L06 C7 H15 N3 O2 S C(C[C@@H](....
11 2JEW Ki = 206 nM 720 C12 H21 N3 O2 CCCn1cc(nc....
12 2PJ5 ic50 = 15 nM 11B C23 H31 N4 O7 P [H]/N=C(/N....
13 3WC5 - DDK C8 H17 N O2 Se C(CC[C@@H]....
14 2PJC ic50 = 1.9 nM 343 C30 H36 N5 O9 P [H]/N=C(/N....
15 2PJA ic50 = 2.2 nM 33Z C31 H38 N5 O7 P [H]/N=C(/N....
16 1ZG8 - L98 C10 H13 N3 O2 S c1cc(cc(c1....
17 3WC7 - EF1 C21 H35 N2 O5 P CC(C)[C@H]....
18 2PJ2 ic50 = 12 nM 864 C22 H29 N2 O6 P CC(C)[C@H]....
19 5LRK - 73N DLY IIL 73O MAA PHE n/a n/a
20 2PJ3 ic50 = 6.6 nM 86A C22 H29 N4 O6 P [H]/N=C(/N....
21 2PIY ic50 = 20 nM 528 C23 H33 N2 O6 P S CC(C)[C@H]....
22 2PJ0 ic50 = 8.1 nM 922 C21 H27 N4 O7 P [H]/N=C(/N....
23 3WAB - DDW C8 H17 N O2 S C(CC[C@@H]....
24 2PJB ic50 = 19 nM 983 C31 H40 N3 O8 P S CC(C)[C@H]....
25 2PJ1 ic50 = 9.7 nM 578 C21 H27 N2 O7 P CC(C)[C@H]....
26 5LRJ - 73P DLY VAL 73O MAA PHE n/a n/a
27 2PJ6 ic50 = 49 nM 059 C22 H31 N2 O6 P S CC(C)[C@H]....
28 2PJ7 ic50 = 17 nM 235 C20 H27 N2 O6 P S CC(C)[C@H]....
29 3CPA - GLY TYR n/a n/a
30 1F57 Ki = 2.3 uM DCY C3 H7 N O2 S C([C@H](C(....
31 1CPS Ki = 0.22 uM CPM C11 H16 N2 O2 S CS(=N)(=N)....
32 2CTC Ki = 0.13 mM HFA C9 H10 O3 c1ccc(cc1)....
33 2RFH Ki = 0.15 uM 23N C10 H11 N O4 c1ccc(cc1)....
34 1HDQ Ki = 1.5 uM INF C10 H12 N2 O4 c1ccc(cc1)....
35 1IY7 Ki = 0.65 uM CXA C9 H12 N2 O4 S c1ccc(cc1)....
36 3FX6 Ki = 0.16 uM BPX C12 H15 N O6 c1ccc(cc1)....
37 8CPA Ki = 710 pM AGF C21 H25 N2 O8 P C[C@@H](C(....
38 1HEE Ki = 4.6 uM LHY C10 H12 N2 O4 c1ccc(cc1)....
39 1HDU Ki = 19 uM ING C10 H12 N2 O3 c1ccc(cc1)....
40 7CPA Ki = 11 fM FVF C30 H35 N2 O8 P CC(C)[C@H]....
41 6CPA Ki = 3 pM ZAF C22 H27 N2 O8 P C[C@@H](C(....
42 1CBX Ki = 0.45 uM BZS C11 H12 O4 c1ccc(cc1)....
43 1PCA - VAL C5 H11 N O2 CC(C)[C@@H....
44 4P10 - 2B8 C14 H23 N3 O2 CCCn1cnc2c....
45 2PCU - PHE ASN ARG PRO VAL n/a n/a
46 2V77 Ki = 8.7 uM PAY C12 H18 O8 C[C@@H](C[....
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: VAL; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 VAL 1 1
2 THR 0.65 0.714286
3 DAL 0.611111 0.882353
4 ALA 0.611111 0.882353
5 ILE 0.565217 0.727273
6 HGY 0.473684 0.608696
7 DBB 0.454545 0.681818
8 ABA 0.454545 0.681818
9 LEU 0.44 0.772727
10 CDV 0.407407 0.607143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PCA; Ligand: VAL; Similar sites found: 18
This union binding pocket(no: 1) in the query (biounit: 1pca.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3MI2 PFU 0.04615 0.41348 2.15054
2 5AO7 AH0 NAG 0.008456 0.42877 2.48139
3 4TWP AXI 0.03344 0.4241 2.58303
4 5C03 AGS 0.02539 0.40425 2.92398
5 5D2R 56W 0.00003228 0.40775 3.22581
6 4UTW RFW 0.01556 0.40637 3.49345
7 3SUD SUE 0.009019 0.42286 3.94089
8 3P8N L4T 0.01219 0.41977 4.83871
9 4UP3 FAD 0.0449 0.40205 5.41401
10 1U18 HSM 0.01715 0.40628 5.94595
11 5N0F 7K2 0.007063 0.41021 6.07735
12 1LQA NDP 0.03508 0.40687 7.51445
13 4B2G V1N 0.02584 0.40333 8.18859
14 4ZOM 4Q3 0.03799 0.41239 8.88889
15 4TMK T5A 0.02075 0.42146 9.85915
16 4A38 BZS 0.0001017 0.48404 13.4021
17 3KEE 30B 0.00865 0.4265 13.6842
18 5EYK 5U5 0.01496 0.43199 18.6441
Pocket No.: 2; Query (leader) PDB : 1PCA; Ligand: CIT; Similar sites found: 34
This union binding pocket(no: 2) in the query (biounit: 1pca.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5MWE TCE 0.02556 0.40608 None
2 2C4I BTN 0.01102 0.40435 1.47601
3 4MO2 FDA 0.04128 0.40767 1.63043
4 1NFQ NAI 0.006065 0.44813 1.92308
5 3F6R FMN 0.01051 0.40327 2.02703
6 2JFN UMA 0.004173 0.41584 2.10526
7 1V47 ADX 0.01768 0.40188 2.29226
8 1XKD ICT 0.01624 0.40706 2.48139
9 1BZL FAD 0.03284 0.40046 2.72953
10 3HWW AKG 0.005614 0.40429 2.97767
11 3ZL8 ADP 0.007216 0.43964 3.20366
12 5W71 9YM 0.04039 0.42656 3.22581
13 4MSG 2C6 0.04977 0.40845 3.22581
14 3KDU NKS 0.03262 0.42011 3.61011
15 3Q8G PEE 0.008499 0.44285 3.75
16 2DDH FAD 0.005325 0.45359 3.97022
17 2WPF WPF 0.02746 0.40507 4.21836
18 2WPF FAD 0.0271 0.40507 4.21836
19 5GRF CIT 0.003333 0.4573 4.23729
20 5TPR NAD 0.01572 0.42631 4.27928
21 1IOW ADP 0.004108 0.43141 4.90196
22 1IOW PHY 0.004108 0.43141 4.90196
23 1M5B BN1 0.01624 0.44956 4.94297
24 5G61 FNY 0.03954 0.40265 4.96278
25 5XDT MB3 0.006884 0.4313 5.19481
26 4Y85 499 0.01591 0.43781 5.72289
27 5BR4 NAD 0.03369 0.40824 5.88235
28 3HVJ 705 0.03866 0.40435 5.88235
29 4WZA ACP 0.01247 0.4496 7.6087
30 4WZA ADP 0.01247 0.4496 7.6087
31 1I36 NAP 0.006787 0.44561 9.09091
32 5LJ0 6XX 0.005686 0.44103 9.23077
33 5KLU 6UZ 0.01289 0.40409 10.3774
34 2P39 SCR 0.003215 0.42014 16.129
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