Receptor
PDB id Resolution Class Description Source Keywords
2WEA 1.25 Å EC: 3.4.23.20 ACID PROTEINASE (PENICILLOPEPSIN) (E.C.3.4.23.20) COMPLEX WITH PHOSPHONATE INHIBITOR: METHYL[CYCLO-7[(2R)-((N-VALYL) A MINO)-2-(HYDROXYL-(1S)-1-METHYOXYCARBONYL-2-PHENYLETHOXY) PH OSPHINYLOXY-ETHYL]-1-NAPHTHALENEACETAMIDE], SODIUM SALT PENICILLIUM JANTHINELLUM PENICILLOPEPSIN PHOSPHONATE INHIBITOR HYDROLASE
Ref.: MACROCYCLIC INHIBITORS OF PENICILLOPEPSIN. II. X-RAY CRYSTALLOGRAPHIC ANALYSES OF PENICILLOPEPSIN COMPLEXED WITH A P3-P1 MACROCYCLIC PEPTIDYL INHIBITOR AND WITH ITS TWO ACYCLIC ANALOGUES J.AM.CHEM.SOC. V. 120 4610 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MAN A:324;
A:325;
Part of Protein;
Part of Protein;
none;
none;
submit data
180.156 C6 H12 O6 C([C@...
PP6 A:326;
Valid;
none;
submit data
551.547 C29 H32 N2 O7 P CC(C)...
SO4 A:514;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1BXO 0.95 Å EC: 3.4.23.20 ACID PROTEINASE (PENICILLOPEPSIN) (E.C.3.4.23.20) COMPLEX WI PHOSPHONATE INHIBITOR: METHYL CYCLO[(2S)-2-[[(1R)-1-(N-(L-NM ETHYLBUTANOYL)VALYL-L-ASPARTYL)AMINO)-3-METHYLBUT YL] HY DROXYPHOSPHINYLOXY]-3-(3-AMINOMETHYL) PHENYLPROPANOATE PENICILLIUM JANTHINELLUM HYDROLASE PHOSPHONATE INHIBITORS MACROCYCLE
Ref.: LOWERING THE ENTROPIC BARRIER FOR BINDING CONFORMAT FLEXIBLE INHIBITORS TO ENZYMES. BIOCHEMISTRY V. 37 16839 1998
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1PPM Ki = 1600 nM 0P1 C29 H40 N3 O9 P C[C@@H](C(....
2 2WED Ki = 0.8 uM PP6 C29 H32 N2 O7 P CC(C)[C@H]....
3 1APU Ki = 1.6 nM IVA VAL VAL STA EHN n/a n/a
4 2WEC Ki = 110 uM PP5 C28 H32 N2 O7 P CC(C)[C@@H....
5 1APW Ki = 10 nM IVA VAL VAL DFI NME n/a n/a
6 1PPL Ki = 2.8 nM 1Z7 C30 H50 N3 O8 P CC(C)C[C@H....
7 2WEB Ki = 7.6 uM PP4 C28 H32 N2 O7 P CC(C)[C@@H....
8 2WEA - PP6 C29 H32 N2 O7 P CC(C)[C@H]....
9 1BXO Ki = 0.1 nM PP7 C30 H47 N4 O9 P CC(C)C[C@@....
10 1APT - IVA VAL VAL LTA n/a n/a
11 1PPK Ki = 22 nM IVV C24 H46 N3 O7 P CCOC(=O)C[....
12 1BXQ Ki = 42 nM PP8 C29 H47 N4 O9 P CC(C)C[C@H....
13 1APV Ki = 1 nM IVA VAL VAL DFO NME n/a n/a
70% Homology Family (86)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1E81 - M91 C34 H49 N5 O6 S CSC[C@@H](....
2 4ZEA - IMI C10 H17 N3 O2 S C1[C@H]2[C....
3 3ER3 Ki = 81 nM 0EL C51 H78 N8 O9 NULL
4 4Y4D - CFF C8 H10 N4 O2 Cn1cnc2c1C....
5 5LWT - 7B3 C10 H13 N3 O Cc1c2cnnc(....
6 1EPM - THR PHE GLN ALA PSA LEU ARG GLU n/a n/a
7 1EED Ki = 16.2 uM 0EO C34 H55 N3 O8 CC(C)C[C@@....
8 3PMY - 41L C15 H13 N3 O c1ccc(cc1)....
9 1OEX - BOC HIS PRO PHE ALA LOV ILE HIS n/a n/a
10 4ER4 Ki = 160 nM PRO HIS PRO PHE HIS LAV ILE HIS LYS n/a n/a
11 4LBT Ki = 6 uM 1TZ C21 H24 N4 O Cc1cc(c(c(....
12 3PWW - ROC C38 H50 N6 O5 CC(C)(C)NC....
13 4Y38 Kd = 4 mM 0A9 C10 H13 N O2 COC(=O)[C@....
14 2JJJ - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
15 1GVV - 0GM C51 H61 N5 O6 CC(C)C[C@H....
16 3PMU - F7L C14 H20 F N O2 c1ccc(c(c1....
17 1GVT - 2ZS C31 H48 N4 O7 S CC(C)OC(=O....
18 1EPR - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
19 4Y4G - GGB C5 H12 N4 O3 [H]/N=C(N)....
20 3ER5 Ki = 1 nM PRO HIS PRO PHE HIS STA VAL ILE HIS LYS n/a n/a
21 3URL - HIS SER LEU PHE HIS PUK THR PRO n/a n/a
22 3PCZ - BAM C7 H9 N2 c1ccc(cc1)....
23 2V00 Kd = 0.22 mM V15 C12 H13 N3 O c1ccc(cc1)....
24 5LWR - 7B2 C27 H29 Cl N9 O Cc1c2cnn3c....
25 3PLL - F06 C8 H9 Cl N2 S [H]/N=C(N)....
26 4ER2 Ki = 0.5 nM IVA VAL VAL STA ALA STA n/a n/a
27 4LP9 ic50 = 0.62 uM SER LEU PHE HIS 22G THR PRO n/a n/a
28 3PRS - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
29 1ENT Ki = 110 nM 0EM C32 H52 N6 O7 P NULL
30 1E80 - 0GQ C41 H64 N10 O6 CC[C@H](C)....
31 5LWS - 7B2 C27 H29 Cl N9 O Cc1c2cnn3c....
32 3PBD - F05 C8 H8 N2 c1ccc2c(c1....
33 1OD1 - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
34 3WZ6 Ki = 1.1 uM IXZ C27 H25 N3 O2 S c1ccc(cc1)....
35 5ER1 Ki = 960 nM 0HT C28 H48 N4 O5 CC[C@H](C)....
36 1OEW - SER THR n/a n/a
37 1EPQ Ki = 6.5 nM 0QF C31 H52 N4 O7 S2 CCS[C@@H](....
38 2JJI - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
39 3PCW - FBF C8 H7 F3 N2 [H]/N=C(/c....
40 3PGI - F41 C14 H18 N2 O3 c1cc2c(cc1....
41 4Y3J Kd = 6.8 mM HIC C7 H11 N3 O2 Cn1cc(nc1)....
42 1GVW Ki = 110 nM 0EM C32 H52 N6 O7 P NULL
43 5ER2 Ki = 0.27 uM 0EK C50 H77 N9 O9 NULL
44 1EPP Ki = 69 nM 1Z1 C32 H57 N7 O6 S2 CC[C@H](C)....
45 2ER7 ic50 = 0.7 nM BOC HIS PRO PHE HIS LOV ILE HIS n/a n/a
46 4KUP Ki = 6 uM 1TZ C21 H24 N4 O Cc1cc(c(c(....
47 3WZ7 Ki = 1.8 uM IXY C28 H30 N4 O2 S c1ccc(cc1)....
48 1EPO Ki = 11 nM 2Z3 C32 H49 F2 N5 O7 NULL
49 1ER8 - DHI PRO PHE HIS LEU LEU VAL TYR n/a n/a
50 3WZ8 Ki = 1.5 uM IXV C27 H25 N3 O2 S c1ccc(cc1)....
51 3PI0 - F91 C14 H14 N2 O2 c1cc2c(cc1....
52 1GVU Ki = 1 nM PRO HIS PRO PHE HIS STA VAL ILE HIS LYS n/a n/a
53 1EPL - PRO LEU GLU PSA ARG LEU n/a n/a
54 4Y3Y Kd = 4.5 mM DCL C6 H15 N O CC(C)C[C@@....
55 1E5O - 3AI C23 H38 N4 O4 S CC[C@H](C)....
56 3PLD - F90 C8 H9 Cl N2 S [H]/N=C(N)....
57 2ER6 Ki = 60 nM PRO THR GLU PUK ARG GLU n/a n/a
58 3URI - PRO HIS LEU SER PHE MET ALA HIS n/a n/a
59 4LHH Ki = 6 uM 1TZ C21 H24 N4 O Cc1cc(c(c(....
60 4Y48 - GLY PRO n/a n/a
61 1E82 - M90 C34 H49 N5 O6 S CSC[C@@H](....
62 1EPN - 2ZS C31 H48 N4 O7 S CC(C)OC(=O....
63 2ER9 Ki = 40 nM BOC HIS PRO PHE HIS STA LEU PHE n/a n/a
64 4Y4J Kd = 3.4 mM LNR C8 H11 N O3 c1cc(c(cc1....
65 1GVX Ki = 60 nM PRO THR GLU PUK ARG GLU n/a n/a
66 3PM4 - F5N C15 H13 N3 O c1ccc(cc1)....
67 3PB5 - F63 C11 H12 N2 O2 CNCc1ccc(o....
68 4ZE6 Kd = 3.3 mM 011 C7 H15 N O2 C(CCCN)CCC....
69 3PBZ - F02 C11 H17 N3 O CCN(CC)c1c....
70 4ER1 Ki = 0.24 uM 0ZP C51 H68 N5 O4 CC[C@H](C)....
71 1PPM Ki = 1600 nM 0P1 C29 H40 N3 O9 P C[C@@H](C(....
72 2WED Ki = 0.8 uM PP6 C29 H32 N2 O7 P CC(C)[C@H]....
73 1APU Ki = 1.6 nM IVA VAL VAL STA EHN n/a n/a
74 2WEC Ki = 110 uM PP5 C28 H32 N2 O7 P CC(C)[C@@H....
75 1APW Ki = 10 nM IVA VAL VAL DFI NME n/a n/a
76 1PPL Ki = 2.8 nM 1Z7 C30 H50 N3 O8 P CC(C)C[C@H....
77 2WEB Ki = 7.6 uM PP4 C28 H32 N2 O7 P CC(C)[C@@H....
78 2WEA - PP6 C29 H32 N2 O7 P CC(C)[C@H]....
79 1BXO Ki = 0.1 nM PP7 C30 H47 N4 O9 P CC(C)C[C@@....
80 1APT - IVA VAL VAL LTA n/a n/a
81 1PPK Ki = 22 nM IVV C24 H46 N3 O7 P CCOC(=O)C[....
82 1BXQ Ki = 42 nM PP8 C29 H47 N4 O9 P CC(C)C[C@H....
83 1APV Ki = 1 nM IVA VAL VAL DFO NME n/a n/a
84 1IZE - IVA VAL VAL STA ALA STA n/a n/a
85 3EMY - IVA VAL VAL STA ALA STA n/a n/a
86 5HCT ic50 = 0.054 uM 61P C30 H30 N8 O2 c1ccc2c(c1....
50% Homology Family (144)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1E81 - M91 C34 H49 N5 O6 S CSC[C@@H](....
2 4ZEA - IMI C10 H17 N3 O2 S C1[C@H]2[C....
3 3ER3 Ki = 81 nM 0EL C51 H78 N8 O9 NULL
4 4Y4D - CFF C8 H10 N4 O2 Cn1cnc2c1C....
5 5LWT - 7B3 C10 H13 N3 O Cc1c2cnnc(....
6 1EPM - THR PHE GLN ALA PSA LEU ARG GLU n/a n/a
7 1EED Ki = 16.2 uM 0EO C34 H55 N3 O8 CC(C)C[C@@....
8 3PMY - 41L C15 H13 N3 O c1ccc(cc1)....
9 1OEX - BOC HIS PRO PHE ALA LOV ILE HIS n/a n/a
10 4ER4 Ki = 160 nM PRO HIS PRO PHE HIS LAV ILE HIS LYS n/a n/a
11 4LBT Ki = 6 uM 1TZ C21 H24 N4 O Cc1cc(c(c(....
12 3PWW - ROC C38 H50 N6 O5 CC(C)(C)NC....
13 4Y38 Kd = 4 mM 0A9 C10 H13 N O2 COC(=O)[C@....
14 2JJJ - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
15 1GVV - 0GM C51 H61 N5 O6 CC(C)C[C@H....
16 3PMU - F7L C14 H20 F N O2 c1ccc(c(c1....
17 1GVT - 2ZS C31 H48 N4 O7 S CC(C)OC(=O....
18 1EPR - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
19 4Y4G - GGB C5 H12 N4 O3 [H]/N=C(N)....
20 3ER5 Ki = 1 nM PRO HIS PRO PHE HIS STA VAL ILE HIS LYS n/a n/a
21 3URL - HIS SER LEU PHE HIS PUK THR PRO n/a n/a
22 3PCZ - BAM C7 H9 N2 c1ccc(cc1)....
23 2V00 Kd = 0.22 mM V15 C12 H13 N3 O c1ccc(cc1)....
24 5LWR - 7B2 C27 H29 Cl N9 O Cc1c2cnn3c....
25 3PLL - F06 C8 H9 Cl N2 S [H]/N=C(N)....
26 4ER2 Ki = 0.5 nM IVA VAL VAL STA ALA STA n/a n/a
27 4LP9 ic50 = 0.62 uM SER LEU PHE HIS 22G THR PRO n/a n/a
28 3PRS - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
29 1ENT Ki = 110 nM 0EM C32 H52 N6 O7 P NULL
30 1E80 - 0GQ C41 H64 N10 O6 CC[C@H](C)....
31 5LWS - 7B2 C27 H29 Cl N9 O Cc1c2cnn3c....
32 3PBD - F05 C8 H8 N2 c1ccc2c(c1....
33 1OD1 - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
34 3WZ6 Ki = 1.1 uM IXZ C27 H25 N3 O2 S c1ccc(cc1)....
35 5ER1 Ki = 960 nM 0HT C28 H48 N4 O5 CC[C@H](C)....
36 1OEW - SER THR n/a n/a
37 1EPQ Ki = 6.5 nM 0QF C31 H52 N4 O7 S2 CCS[C@@H](....
38 2JJI - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
39 3PCW - FBF C8 H7 F3 N2 [H]/N=C(/c....
40 3PGI - F41 C14 H18 N2 O3 c1cc2c(cc1....
41 4Y3J Kd = 6.8 mM HIC C7 H11 N3 O2 Cn1cc(nc1)....
42 1GVW Ki = 110 nM 0EM C32 H52 N6 O7 P NULL
43 5ER2 Ki = 0.27 uM 0EK C50 H77 N9 O9 NULL
44 1EPP Ki = 69 nM 1Z1 C32 H57 N7 O6 S2 CC[C@H](C)....
45 2ER7 ic50 = 0.7 nM BOC HIS PRO PHE HIS LOV ILE HIS n/a n/a
46 4KUP Ki = 6 uM 1TZ C21 H24 N4 O Cc1cc(c(c(....
47 3WZ7 Ki = 1.8 uM IXY C28 H30 N4 O2 S c1ccc(cc1)....
48 1EPO Ki = 11 nM 2Z3 C32 H49 F2 N5 O7 NULL
49 1ER8 - DHI PRO PHE HIS LEU LEU VAL TYR n/a n/a
50 3WZ8 Ki = 1.5 uM IXV C27 H25 N3 O2 S c1ccc(cc1)....
51 3PI0 - F91 C14 H14 N2 O2 c1cc2c(cc1....
52 1GVU Ki = 1 nM PRO HIS PRO PHE HIS STA VAL ILE HIS LYS n/a n/a
53 1EPL - PRO LEU GLU PSA ARG LEU n/a n/a
54 4Y3Y Kd = 4.5 mM DCL C6 H15 N O CC(C)C[C@@....
55 1E5O - 3AI C23 H38 N4 O4 S CC[C@H](C)....
56 3PLD - F90 C8 H9 Cl N2 S [H]/N=C(N)....
57 2ER6 Ki = 60 nM PRO THR GLU PUK ARG GLU n/a n/a
58 3URI - PRO HIS LEU SER PHE MET ALA HIS n/a n/a
59 4LHH Ki = 6 uM 1TZ C21 H24 N4 O Cc1cc(c(c(....
60 4Y48 - GLY PRO n/a n/a
61 1E82 - M90 C34 H49 N5 O6 S CSC[C@@H](....
62 1EPN - 2ZS C31 H48 N4 O7 S CC(C)OC(=O....
63 2ER9 Ki = 40 nM BOC HIS PRO PHE HIS STA LEU PHE n/a n/a
64 4Y4J Kd = 3.4 mM LNR C8 H11 N O3 c1cc(c(cc1....
65 1GVX Ki = 60 nM PRO THR GLU PUK ARG GLU n/a n/a
66 3PM4 - F5N C15 H13 N3 O c1ccc(cc1)....
67 3PB5 - F63 C11 H12 N2 O2 CNCc1ccc(o....
68 4ZE6 Kd = 3.3 mM 011 C7 H15 N O2 C(CCCN)CCC....
69 3PBZ - F02 C11 H17 N3 O CCN(CC)c1c....
70 4ER1 Ki = 0.24 uM 0ZP C51 H68 N5 O4 CC[C@H](C)....
71 3OWN Ki = 34 nM 3OX C37 H48 N4 O7 S CC(C)CNC(=....
72 2G21 - L1B C19 H24 N5 O CCc1c(c(nc....
73 4RYC ic50 = 0.08 uM 3ZK C27 H39 N3 O6 S Cc1ccc(cc1....
74 3D91 Kd = 131 pM REM C33 H50 N4 O6 S CC(C)(C)S(....
75 1BIL ic50 = 0.5 nM 0IU C34 H53 N5 O5 S NULL
76 3KM4 ic50 = 1.3 nM 22X C28 H45 Cl N4 O3 CC(=O)NCCC....
77 2G24 - 7IG C19 H19 F2 N5 CCc1c(c(nc....
78 2IL2 Kd = 79 nM LIX C32 H38 N6 O5 S CCc1c(c(nc....
79 5SY3 ic50 = 43 uM 74Z C15 H15 N3 O S c1cc(oc1)C....
80 4Q1N ic50 = 0.2 nM 2Y9 C26 H42 N4 O4 CCOC[C@@H]....
81 2I4Q ic50 = 0.007 uM UA4 C25 H27 F2 N5 O3 CCc1c(c(nc....
82 2BKS ic50 = 37 nM PZ1 C34 H41 N3 O6 COc1ccccc1....
83 4S1G Ki = 0.6 nM 43T C24 H29 F N4 O2 C[C@@H](c1....
84 4XX3 Ki = 56 nM 70X C23 H28 N4 O2 [H]/N=C1/N....
85 2G1S - 4IG C24 H25 F2 N5 O3 CCc1c(c(nc....
86 2G20 - L1A C33 H50 N6 O7 S2 CC(C)C[C@@....
87 5SXN ic50 = 11 uM 74U C19 H15 N3 O c1ccc(cc1)....
88 3G70 ic50 = 0.29 nM A5T C33 H32 Cl3 F2 N3 O2 c1cc(c(c(c....
89 2G1Y - 5IG C20 H27 N5 O3 CCc1c(c(nc....
90 2G1R - 3IG C20 H26 N6 O3 CCc1c(c(nc....
91 4GJC ic50 = 0.09 uM 0MJ C27 H29 N3 O4 S Cc1ccc(cc1....
92 5SY2 ic50 = 11 uM 74V C18 H25 N5 O2 CCN([C@H]1....
93 5KOS ic50 = 0.79 nM 6VS C27 H46 N6 O4 CC(C)CN([C....
94 3G72 ic50 = 0.29 nM A6T C33 H32 Cl3 F2 N3 O2 c1cc(c(c(c....
95 3G6Z ic50 = 0.2 nM A7T C35 H39 Cl2 N3 O3 Cc1cccc(c1....
96 3GW5 ic50 = 0.47 nM 72X C28 H46 Cl N3 O3 CNC[C@H](C....
97 3SFC ic50 = 0.003 uM S53 C32 H29 F N4 O2 Cc1ccc(cc1....
98 2IKO Kd = 3571 nM 7IG C19 H19 F2 N5 CCc1c(c(nc....
99 3K1W - BFX C31 H31 Br Cl F N2 O2 c1ccc(c(c1....
100 4XX4 Ki = 44 nM 70Y C25 H30 N4 O2 [H]/N=C1/N....
101 2FS4 ic50 = 37 nM PZ1 C34 H41 N3 O6 COc1ccccc1....
102 2BKT ic50 = 23 nM RPF C31 H37 N3 O5 COc1ccccc1....
103 4GJ5 - 0LR C22 H23 N O c1ccc(cc1)....
104 2G22 - 6IG C27 H35 N5 O CCc1c(c(nc....
105 1RNE ic50 = 2 nM C60 C39 H63 N5 O6 S CCCCNC(=O)....
106 2G26 - 3LG C32 H35 N3 O7 COc1ccccc1....
107 4Y6M - 48Q C39 H52 N4 O4 CCCN(CCC)C....
108 2IGX - A1T C41 H49 N5 O2 CCCCCc1ccc....
109 4CKU ic50 = 0.15 uM P2F C38 H52 N4 O6 S CCCN(CCC)C....
110 1XDH - IVA VAL VAL STA ALA STA n/a n/a
111 1LF2 - R37 C32 H41 N3 O4 Cc1cccc(c1....
112 1LEE - R36 C32 H41 N3 O4 Cc1cccc(c1....
113 1XE5 - 5FE C29 H47 F6 N5 O9 C[C@@H](C(....
114 1PPM Ki = 1600 nM 0P1 C29 H40 N3 O9 P C[C@@H](C(....
115 2WED Ki = 0.8 uM PP6 C29 H32 N2 O7 P CC(C)[C@H]....
116 1APU Ki = 1.6 nM IVA VAL VAL STA EHN n/a n/a
117 2WEC Ki = 110 uM PP5 C28 H32 N2 O7 P CC(C)[C@@H....
118 1APW Ki = 10 nM IVA VAL VAL DFI NME n/a n/a
119 1PPL Ki = 2.8 nM 1Z7 C30 H50 N3 O8 P CC(C)C[C@H....
120 2WEB Ki = 7.6 uM PP4 C28 H32 N2 O7 P CC(C)[C@@H....
121 2WEA - PP6 C29 H32 N2 O7 P CC(C)[C@H]....
122 1BXO Ki = 0.1 nM PP7 C30 H47 N4 O9 P CC(C)C[C@@....
123 1APT - IVA VAL VAL LTA n/a n/a
124 1PPK Ki = 22 nM IVV C24 H46 N3 O7 P CCOC(=O)C[....
125 1BXQ Ki = 42 nM PP8 C29 H47 N4 O9 P CC(C)C[C@H....
126 1APV Ki = 1 nM IVA VAL VAL DFO NME n/a n/a
127 1SMR - PIV HIS PRO PHE HIS LPL TYR TYR SER n/a n/a
128 1QRP - HH0 C36 H60 N5 O10 P C[C@@H](C(....
129 1PSO - IVA VAL VAL STA ALA STA n/a n/a
130 2JXR Ki = 90 nM 2Z3 C32 H49 F2 N5 O7 NULL
131 1FQ5 Ki = 4 nM 0GM C51 H61 N5 O6 CC(C)C[C@H....
132 1QS8 - IVA VAL VAL STA ALA STA n/a n/a
133 1ZAP Ki = 0.17 nM A70 C42 H70 N6 O5 CCCC[C@@H]....
134 2BJU ic50 = 34 nM IH4 C37 H44 N4 O3 CCCCCc1ccc....
135 1IZE - IVA VAL VAL STA ALA STA n/a n/a
136 1WKR - IVA VAL VAL STA ALA STA n/a n/a
137 3EMY - IVA VAL VAL STA ALA STA n/a n/a
138 5HCT ic50 = 0.054 uM 61P C30 H30 N8 O2 c1ccc2c(c1....
139 3QVI - K95 C37 H44 N4 O6 S2 CC1([C@H](....
140 3APR - DHI PRO PHE HIS PUK VAL TYR n/a n/a
141 6APR Ki < 17 nM IVA VAL VAL STA ALA STA n/a n/a
142 5APR Ki < 17 nM HIS PRO PHE CYS STA LEU PHE DHL n/a n/a
143 4APR Ki = 200 nM IVA HIS PRO PHE HIS STA LEU PHE n/a n/a
144 1CZI - PRO PHI SMC NOR n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PP6; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 PP6 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1BXO; Ligand: PP7; Similar sites found: 34
This union binding pocket(no: 1) in the query (biounit: 1bxo.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5OFW 9TW 0.03739 0.40975 2.24215
2 3WSJ MK1 0.00005162 0.45602 3.44828
3 3MWS 017 0.0001205 0.44311 4.0404
4 3GGU 017 0.0000971 0.43593 4.0404
5 4Q5M ROC 0.0001093 0.45758 5.91133
6 3KA2 2NC 0.0003341 0.45097 5.91133
7 3FSM 2NC 0.0001776 0.43897 5.91133
8 4RDL FUC GAL NDG FUC 0.01671 0.43057 7.46753
9 3SM2 478 0.00006823 0.46437 9.09091
10 1BAI 0Q4 0.00004807 0.44465 9.67742
11 1SIV PSI 0.000217 0.43723 10.101
12 4YHQ G10 0.0001856 0.44282 11.1111
13 4ZL4 4PK 0.0000000005 0.69353 11.4551
14 1IDA 0PO 0.000219 0.43143 12.1212
15 2O4N TPV 0.0001112 0.42672 12.1212
16 4M8X KGQ 0.0003759 0.41533 12.1212
17 3U7S 017 0.0001957 0.41435 12.1212
18 5LZH 7BO 0.03626 0.40562 12.6214
19 3NWQ 2NC 0.00005231 0.47682 13.1313
20 2P3C 3TL 0.0001834 0.44848 13.1313
21 3S43 478 0.00008102 0.44168 13.1313
22 2FXD DR7 0.00009627 0.4391 13.1313
23 2P3B 3TL 0.0001021 0.43417 13.1313
24 4P8O 883 0.008695 0.43831 13.369
25 4NJS G08 0.0002156 0.43425 14.1414
26 5T2Z 017 0.00019 0.42934 14.1414
27 3T3C 017 0.00008882 0.43604 15.1515
28 3ZLQ 6T9 0.000007501 0.43022 18.2663
29 3ZKI WZV 0.000003453 0.42633 18.2663
30 3O9L LPN 0.0003464 0.4407 38.5542
31 3FV3 IVA VAL VAL STA ALA STA 0.0000000002174 0.70044 43.0341
32 4GID 0GH 0.00000003835 0.64297 43.0341
33 1LYB IVA VAL VAL STA ALA STA 0.00000000006837 0.64211 45.6432
34 2QZX IVA VAL VAL STA ALA STA 0.0000000006447 0.71338 47.0588
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