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Receptor
PDB id Resolution Class Description Source Keywords
4XX3 2.4 Å EC: 3.4.23.15 RENIN IN COMPLEX WITH (S)-1-(3-(BENZYLCARBAMOYL)BENZYL)-4-IS METHYL-6-OXOTETRAHYDROPYRIMIDIN-2(1H)-IMINIUM HOMO SAPIENS ANIMALS ANTIHYPERTENSIVE AGENTS BLOOD PRESSURE DRUG DESIGINHIBITORS MODELS MOLECULAR PROTEIN CONFORMATION RATS STRUCTURE-ACTIVITY RELATIONSHIP HYDROLASE-HYDROLASE INHIBICOMPLEX
Ref.: IMINOPYRIMIDINONES: A NOVEL PHARMACOPHORE FOR THE DEVELOPMENT OF ORALLY ACTIVE RENIN INHIBITORS. BIOORG. MED. CHEM. LETT. V. 25 1592 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
70X B:502;
A:502;
Valid;
Valid;
none;
none;
Ki = 56 nM
392.494 C23 H28 N4 O2 [H]/N...
NAG B:501;
A:501;
Invalid;
Invalid;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3D91 2.2 Å EC: 3.4.23.15 HUMAN RENIN IN COMPLEX WITH REMIKIREN HOMO SAPIENS RENIN REMIKIREN ALTERNATIVE SPLICING ASPARTYL PROTEASE CLEAVAGE ON PAIR OF BASIC RESIDUES DISEASE MUTATION GLYCOPROTEIN HYDROLASE MEMBRANE POLYMORPHISM PROTEASE SECRETED ZYMOGEN
Ref.: HUMAN RENIN IN COMPLEX WITH REMIKIREN TO BE PUBLISHED
Members (39)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1HRN ic50 = 9 nM 03D C30 H49 N O5 CC(C)C[C@@....
2 2V0Z ic50 = 0.0006 uM C41 C30 H53 N3 O6 CC(C)[C@@H....
3 3OWN Ki = 34 nM 3OX C37 H48 N4 O7 S CC(C)CNC(=....
4 2G21 - L1B C19 H24 N5 O CCc1c(c(nc....
5 4RYC ic50 = 0.08 uM 3ZK C27 H39 N3 O6 S Cc1ccc(cc1....
6 3D91 Kd = 131 pM REM C33 H50 N4 O6 S CC(C)(C)S(....
7 1BIL ic50 = 0.5 nM 0IU C34 H53 N5 O5 S NULL
8 3KM4 ic50 = 1.3 nM 22X C28 H45 Cl N4 O3 CC(=O)NCCC....
9 2G24 - 7IG C19 H19 F2 N5 CCc1c(c(nc....
10 2IL2 Kd = 79 nM LIX C32 H38 N6 O5 S CCc1c(c(nc....
11 5SY3 ic50 = 43 uM 74Z C15 H15 N3 O S c1cc(oc1)C....
12 4Q1N ic50 = 0.2 nM 2Y9 C26 H42 N4 O4 CCOC[C@@H]....
13 2I4Q ic50 = 0.007 uM UA4 C25 H27 F2 N5 O3 CCc1c(c(nc....
14 2BKS ic50 = 37 nM PZ1 C34 H41 N3 O6 COc1ccccc1....
15 4S1G Ki = 0.6 nM 43T C24 H29 F N4 O2 C[C@@H](c1....
16 4XX3 Ki = 56 nM 70X C23 H28 N4 O2 [H]/N=C1/N....
17 2G1S - 4IG C24 H25 F2 N5 O3 CCc1c(c(nc....
18 2G20 - L1A C33 H50 N6 O7 S2 CC(C)C[C@@....
19 5SXN ic50 = 11 uM 74U C19 H15 N3 O c1ccc(cc1)....
20 3G70 ic50 = 0.29 nM A5T C33 H32 Cl3 F2 N3 O2 c1cc(c(c(c....
21 2G1Y - 5IG C20 H27 N5 O3 CCc1c(c(nc....
22 2G1R - 3IG C20 H26 N6 O3 CCc1c(c(nc....
23 4GJC ic50 = 0.09 uM 0MJ C27 H29 N3 O4 S Cc1ccc(cc1....
24 4GJ8 - 0LW C20 H23 N O S c1ccc2c(c1....
25 5SY2 ic50 = 11 uM 74V C18 H25 N5 O2 CCN([C@H]1....
26 5KOS ic50 = 0.79 nM 6VS C27 H46 N6 O4 CC(C)CN([C....
27 3G72 ic50 = 0.29 nM A6T C33 H32 Cl3 F2 N3 O2 c1cc(c(c(c....
28 3G6Z ic50 = 0.2 nM A7T C35 H39 Cl2 N3 O3 Cc1cccc(c1....
29 3GW5 ic50 = 0.47 nM 72X C28 H46 Cl N3 O3 CNC[C@H](C....
30 3SFC ic50 = 0.003 uM S53 C32 H29 F N4 O2 Cc1ccc(cc1....
31 2IKO Kd = 3571 nM 7IG C19 H19 F2 N5 CCc1c(c(nc....
32 3K1W - BFX C31 H31 Br Cl F N2 O2 c1ccc(c(c1....
33 4XX4 Ki = 44 nM 70Y C25 H30 N4 O2 [H]/N=C1/N....
34 2FS4 ic50 = 37 nM PZ1 C34 H41 N3 O6 COc1ccccc1....
35 2BKT ic50 = 23 nM RPF C31 H37 N3 O5 COc1ccccc1....
36 4GJ5 - 0LR C22 H23 N O c1ccc(cc1)....
37 2G22 - 6IG C27 H35 N5 O CCc1c(c(nc....
38 1RNE ic50 = 2 nM C60 C39 H63 N5 O6 S CCCCNC(=O)....
39 2G26 - 3LG C32 H35 N3 O7 COc1ccccc1....
70% Homology Family (40)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1HRN ic50 = 9 nM 03D C30 H49 N O5 CC(C)C[C@@....
2 2V0Z ic50 = 0.0006 uM C41 C30 H53 N3 O6 CC(C)[C@@H....
3 3OWN Ki = 34 nM 3OX C37 H48 N4 O7 S CC(C)CNC(=....
4 2G21 - L1B C19 H24 N5 O CCc1c(c(nc....
5 4RYC ic50 = 0.08 uM 3ZK C27 H39 N3 O6 S Cc1ccc(cc1....
6 3D91 Kd = 131 pM REM C33 H50 N4 O6 S CC(C)(C)S(....
7 1BIL ic50 = 0.5 nM 0IU C34 H53 N5 O5 S NULL
8 3KM4 ic50 = 1.3 nM 22X C28 H45 Cl N4 O3 CC(=O)NCCC....
9 2G24 - 7IG C19 H19 F2 N5 CCc1c(c(nc....
10 2IL2 Kd = 79 nM LIX C32 H38 N6 O5 S CCc1c(c(nc....
11 5SY3 ic50 = 43 uM 74Z C15 H15 N3 O S c1cc(oc1)C....
12 4Q1N ic50 = 0.2 nM 2Y9 C26 H42 N4 O4 CCOC[C@@H]....
13 2I4Q ic50 = 0.007 uM UA4 C25 H27 F2 N5 O3 CCc1c(c(nc....
14 2BKS ic50 = 37 nM PZ1 C34 H41 N3 O6 COc1ccccc1....
15 4S1G Ki = 0.6 nM 43T C24 H29 F N4 O2 C[C@@H](c1....
16 4XX3 Ki = 56 nM 70X C23 H28 N4 O2 [H]/N=C1/N....
17 2G1S - 4IG C24 H25 F2 N5 O3 CCc1c(c(nc....
18 2G20 - L1A C33 H50 N6 O7 S2 CC(C)C[C@@....
19 5SXN ic50 = 11 uM 74U C19 H15 N3 O c1ccc(cc1)....
20 3G70 ic50 = 0.29 nM A5T C33 H32 Cl3 F2 N3 O2 c1cc(c(c(c....
21 2G1Y - 5IG C20 H27 N5 O3 CCc1c(c(nc....
22 2G1R - 3IG C20 H26 N6 O3 CCc1c(c(nc....
23 4GJC ic50 = 0.09 uM 0MJ C27 H29 N3 O4 S Cc1ccc(cc1....
24 4GJ8 - 0LW C20 H23 N O S c1ccc2c(c1....
25 5SY2 ic50 = 11 uM 74V C18 H25 N5 O2 CCN([C@H]1....
26 5KOS ic50 = 0.79 nM 6VS C27 H46 N6 O4 CC(C)CN([C....
27 3G72 ic50 = 0.29 nM A6T C33 H32 Cl3 F2 N3 O2 c1cc(c(c(c....
28 3G6Z ic50 = 0.2 nM A7T C35 H39 Cl2 N3 O3 Cc1cccc(c1....
29 3GW5 ic50 = 0.47 nM 72X C28 H46 Cl N3 O3 CNC[C@H](C....
30 3SFC ic50 = 0.003 uM S53 C32 H29 F N4 O2 Cc1ccc(cc1....
31 2IKO Kd = 3571 nM 7IG C19 H19 F2 N5 CCc1c(c(nc....
32 3K1W - BFX C31 H31 Br Cl F N2 O2 c1ccc(c(c1....
33 4XX4 Ki = 44 nM 70Y C25 H30 N4 O2 [H]/N=C1/N....
34 2FS4 ic50 = 37 nM PZ1 C34 H41 N3 O6 COc1ccccc1....
35 2BKT ic50 = 23 nM RPF C31 H37 N3 O5 COc1ccccc1....
36 4GJ5 - 0LR C22 H23 N O c1ccc(cc1)....
37 2G22 - 6IG C27 H35 N5 O CCc1c(c(nc....
38 1RNE ic50 = 2 nM C60 C39 H63 N5 O6 S CCCCNC(=O)....
39 2G26 - 3LG C32 H35 N3 O7 COc1ccccc1....
40 1SMR - PIV HIS PRO PHE HIS LPL TYR TYR SER n/a n/a
50% Homology Family (159)
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 5OJE ic50 = 12.9 uM VSK C22 H27 N3 O Cc1cc(c(c(....
18 1GVT - 2ZS C31 H48 N4 O7 S CC(C)OC(=O....
19 1EPR - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
20 5MB5 - 46P C8 H10 N4 S Cc1c(sc(n1....
21 5MB7 - 4AV C8 H9 Cl N2 O2 CNCc1cc(cc....
22 4Y4G - GGB C5 H12 N4 O3 [H]/N=C(N)....
23 3ER5 Ki = 1 nM PRO HIS PRO PHE HIS STA VAL ILE HIS LYS n/a n/a
24 3URL - HIS SER LEU PHE HIS PUK THR PRO n/a n/a
25 3PCZ - BAM C7 H9 N2 c1ccc(cc1)....
26 2V00 Kd = 0.22 mM V15 C12 H13 N3 O c1ccc(cc1)....
27 5LWR - 7B2 C27 H29 Cl N9 O Cc1c2cnn3c....
28 3PLL - F06 C8 H9 Cl N2 S [H]/N=C(N)....
29 4ER2 Ki = 0.5 nM IVA VAL VAL STA ALA STA n/a n/a
30 4LP9 ic50 = 0.62 uM SER LEU PHE HIS 22G THR PRO n/a n/a
31 3PRS - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
32 1ENT Ki = 110 nM 0EM C32 H52 N6 O7 P NULL
33 1E80 - 0GQ C41 H64 N10 O6 CC[C@H](C)....
34 5LWS - 7B2 C27 H29 Cl N9 O Cc1c2cnn3c....
35 3PBD - F05 C8 H8 N2 c1ccc2c(c1....
36 1OD1 - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
37 3WZ6 Ki = 1.1 uM IXZ C27 H25 N3 O2 S c1ccc(cc1)....
38 5ER1 Ki = 960 nM 0HT C28 H48 N4 O5 CC[C@H](C)....
39 1OEW - SER THR n/a n/a
40 1EPQ Ki = 6.5 nM 0QF C31 H52 N4 O7 S2 CCS[C@@H](....
41 5MB3 - 5GL C13 H20 N2 O S CCCN1C2=C(....
42 2JJI - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
43 3PCW - FBF C8 H7 F3 N2 [H]/N=C(/c....
44 3PGI - F41 C14 H18 N2 O3 c1cc2c(cc1....
45 4Y3J Kd = 6.8 mM HIC C7 H11 N3 O2 Cn1cc(nc1)....
46 1GVW Ki = 110 nM 0EM C32 H52 N6 O7 P NULL
47 5ER2 Ki = 0.27 uM 0EK C50 H77 N9 O9 NULL
48 1EPP Ki = 69 nM 1Z1 C32 H57 N7 O6 S2 CC[C@H](C)....
49 2ER7 ic50 = 0.7 nM BOC HIS PRO PHE HIS LOV ILE HIS n/a n/a
50 4KUP Ki = 6 uM 1TZ C21 H24 N4 O Cc1cc(c(c(....
51 3WZ7 Ki = 1.8 uM IXY C28 H30 N4 O2 S c1ccc(cc1)....
52 1EPO Ki = 11 nM 2Z3 C32 H49 F2 N5 O7 NULL
53 1ER8 - DHI PRO PHE HIS LEU LEU VAL TYR n/a n/a
54 3WZ8 Ki = 1.5 uM IXV C27 H25 N3 O2 S c1ccc(cc1)....
55 3PI0 - F91 C14 H14 N2 O2 c1cc2c(cc1....
56 1GVU Ki = 1 nM PRO HIS PRO PHE HIS STA VAL ILE HIS LYS n/a n/a
57 1EPL - PRO LEU GLU PSA ARG LEU n/a n/a
58 4Y3Y Kd = 4.5 mM DCL C6 H15 N O CC(C)C[C@@....
59 1E5O - 3AI C23 H38 N4 O4 S CC[C@H](C)....
60 3PLD - F90 C8 H9 Cl N2 S [H]/N=C(N)....
61 5MB0 Kd = 1.4 mM F91 C14 H14 N2 O2 c1cc2c(cc1....
62 2ER6 Ki = 60 nM PRO THR GLU PUK ARG GLU n/a n/a
63 3URI - PRO HIS LEU SER PHE MET ALA HIS n/a n/a
64 4LHH Ki = 6 uM 1TZ C21 H24 N4 O Cc1cc(c(c(....
65 4Y48 - GLY PRO n/a n/a
66 1E82 - M90 C34 H49 N5 O6 S CSC[C@@H](....
67 1EPN - 2ZS C31 H48 N4 O7 S CC(C)OC(=O....
68 2ER9 Ki = 40 nM BOC HIS PRO PHE HIS STA LEU PHE n/a n/a
69 4Y4J Kd = 3.4 mM LNR C8 H11 N O3 c1cc(c(cc1....
70 1GVX Ki = 60 nM PRO THR GLU PUK ARG GLU n/a n/a
71 3PM4 - F5N C15 H13 N3 O c1ccc(cc1)....
72 3PB5 - F63 C11 H12 N2 O2 CNCc1ccc(o....
73 4ZE6 Kd = 3.3 mM 011 C7 H15 N O2 C(CCCN)CCC....
74 3PBZ - F02 C11 H17 N3 O CCN(CC)c1c....
75 4ER1 Ki = 0.24 uM 0ZP C51 H68 N5 O4 CC[C@H](C)....
76 3OWN Ki = 34 nM 3OX C37 H48 N4 O7 S CC(C)CNC(=....
77 2G21 - L1B C19 H24 N5 O CCc1c(c(nc....
78 4RYC ic50 = 0.08 uM 3ZK C27 H39 N3 O6 S Cc1ccc(cc1....
79 3D91 Kd = 131 pM REM C33 H50 N4 O6 S CC(C)(C)S(....
80 1BIL ic50 = 0.5 nM 0IU C34 H53 N5 O5 S NULL
81 3KM4 ic50 = 1.3 nM 22X C28 H45 Cl N4 O3 CC(=O)NCCC....
82 2G24 - 7IG C19 H19 F2 N5 CCc1c(c(nc....
83 2IL2 Kd = 79 nM LIX C32 H38 N6 O5 S CCc1c(c(nc....
84 5SY3 ic50 = 43 uM 74Z C15 H15 N3 O S c1cc(oc1)C....
85 4Q1N ic50 = 0.2 nM 2Y9 C26 H42 N4 O4 CCOC[C@@H]....
86 2I4Q ic50 = 0.007 uM UA4 C25 H27 F2 N5 O3 CCc1c(c(nc....
87 2BKS ic50 = 37 nM PZ1 C34 H41 N3 O6 COc1ccccc1....
88 4S1G Ki = 0.6 nM 43T C24 H29 F N4 O2 C[C@@H](c1....
89 4XX3 Ki = 56 nM 70X C23 H28 N4 O2 [H]/N=C1/N....
90 2G1S - 4IG C24 H25 F2 N5 O3 CCc1c(c(nc....
91 2G20 - L1A C33 H50 N6 O7 S2 CC(C)C[C@@....
92 5SXN ic50 = 11 uM 74U C19 H15 N3 O c1ccc(cc1)....
93 3G70 ic50 = 0.29 nM A5T C33 H32 Cl3 F2 N3 O2 c1cc(c(c(c....
94 2G1Y - 5IG C20 H27 N5 O3 CCc1c(c(nc....
95 2G1R - 3IG C20 H26 N6 O3 CCc1c(c(nc....
96 4GJC ic50 = 0.09 uM 0MJ C27 H29 N3 O4 S Cc1ccc(cc1....
97 4GJ8 - 0LW C20 H23 N O S c1ccc2c(c1....
98 5SY2 ic50 = 11 uM 74V C18 H25 N5 O2 CCN([C@H]1....
99 5KOS ic50 = 0.79 nM 6VS C27 H46 N6 O4 CC(C)CN([C....
100 3G72 ic50 = 0.29 nM A6T C33 H32 Cl3 F2 N3 O2 c1cc(c(c(c....
101 3G6Z ic50 = 0.2 nM A7T C35 H39 Cl2 N3 O3 Cc1cccc(c1....
102 3GW5 ic50 = 0.47 nM 72X C28 H46 Cl N3 O3 CNC[C@H](C....
103 3SFC ic50 = 0.003 uM S53 C32 H29 F N4 O2 Cc1ccc(cc1....
104 2IKO Kd = 3571 nM 7IG C19 H19 F2 N5 CCc1c(c(nc....
105 3K1W - BFX C31 H31 Br Cl F N2 O2 c1ccc(c(c1....
106 4XX4 Ki = 44 nM 70Y C25 H30 N4 O2 [H]/N=C1/N....
107 2FS4 ic50 = 37 nM PZ1 C34 H41 N3 O6 COc1ccccc1....
108 2BKT ic50 = 23 nM RPF C31 H37 N3 O5 COc1ccccc1....
109 4GJ5 - 0LR C22 H23 N O c1ccc(cc1)....
110 2G22 - 6IG C27 H35 N5 O CCc1c(c(nc....
111 1RNE ic50 = 2 nM C60 C39 H63 N5 O6 S CCCCNC(=O)....
112 2G26 - 3LG C32 H35 N3 O7 COc1ccccc1....
113 4Y6M - 48Q C39 H52 N4 O4 CCCN(CCC)C....
114 5YIE Ki = 5.6 nM 8VF C39 H51 N5 O6 S CCN(CCN)c1....
115 5YID Ki = 4 nM K95 C37 H44 N4 O6 S2 CC1([C@H](....
116 2IGX - A1T C41 H49 N5 O2 CCCCCc1ccc....
117 5YIC Ki = 1.3 nM 8VO C37 H45 N5 O6 S2 CC1([C@H](....
118 4CKU ic50 = 0.15 uM P2F C38 H52 N4 O6 S CCCN(CCC)C....
119 1XDH - IVA VAL VAL STA ALA STA n/a n/a
120 1LF2 - R37 C32 H41 N3 O4 Cc1cccc(c1....
121 5YIB Ki = 3.3 nM 8VC C40 H53 N5 O6 S Cc1cc(cc(c....
122 1LEE - R36 C32 H41 N3 O4 Cc1cccc(c1....
123 5YIA Ki = 3 nM 8V9 C37 H44 N4 O7 S2 CC1([C@H](....
124 1XE5 - 5FE C29 H47 F6 N5 O9 C[C@@H](C(....
125 1PPM Ki = 1600 nM 0P1 C29 H40 N3 O9 P C[C@@H](C(....
126 2WED Ki = 0.8 uM PP6 C29 H32 N2 O7 P CC(C)[C@H]....
127 1APU Ki = 1.6 nM IVA VAL VAL STA EHN n/a n/a
128 2WEC Ki = 110 uM PP5 C28 H32 N2 O7 P CC(C)[C@@H....
129 1APW Ki = 10 nM IVA VAL VAL DFI NME n/a n/a
130 1PPL Ki = 2.8 nM 1Z7 C30 H50 N3 O8 P CC(C)C[C@H....
131 2WEB Ki = 7.6 uM PP4 C28 H32 N2 O7 P CC(C)[C@@H....
132 2WEA - PP6 C29 H32 N2 O7 P CC(C)[C@H]....
133 1BXO Ki = 0.1 nM PP7 C30 H47 N4 O9 P CC(C)C[C@@....
134 1APT - IVA VAL VAL LTA n/a n/a
135 1PPK Ki = 22 nM IVV C24 H46 N3 O7 P CCOC(=O)C[....
136 1BXQ Ki = 42 nM PP8 C29 H47 N4 O9 P CC(C)C[C@H....
137 1APV Ki = 1 nM IVA VAL VAL DFO NME n/a n/a
138 1SMR - PIV HIS PRO PHE HIS LPL TYR TYR SER n/a n/a
139 1QRP - HH0 C36 H60 N5 O10 P C[C@@H](C(....
140 1PSO - IVA VAL VAL STA ALA STA n/a n/a
141 2QZX ic50 = 6 nM IVA VAL VAL STA ALA STA n/a n/a
142 2JXR Ki = 90 nM 2Z3 C32 H49 F2 N5 O7 NULL
143 1FQ5 Ki = 4 nM 0GM C51 H61 N5 O6 CC(C)C[C@H....
144 1QS8 - IVA VAL VAL STA ALA STA n/a n/a
145 1ZAP Ki = 0.17 nM A70 C42 H70 N6 O5 CCCC[C@@H]....
146 1IZE - IVA VAL VAL STA ALA STA n/a n/a
147 1WKR - IVA VAL VAL STA ALA STA n/a n/a
148 5N7Q - IVA VAL VAL STA ALA STA n/a n/a
149 5N70 Kd ~ 3 nM ALA PHE ARG ILE PRO LEU THR ARG n/a n/a
150 3EMY - IVA VAL VAL STA ALA STA n/a n/a
151 2H6T Ki = 60 nM IVA VAL VAL STA ALA STA n/a n/a
152 3FV3 Kd = 0.3 nM IVA VAL VAL STA ALA STA n/a n/a
153 5HCT ic50 = 0.054 uM 61P C30 H30 N8 O2 c1ccc2c(c1....
154 3QVI - K95 C37 H44 N4 O6 S2 CC1([C@H](....
155 3APR - DHI PRO PHE HIS PUK VAL TYR n/a n/a
156 6APR Ki < 17 nM IVA VAL VAL STA ALA STA n/a n/a
157 5APR Ki < 17 nM HIS PRO PHE CYS STA LEU PHE DHL n/a n/a
158 4APR Ki = 200 nM IVA HIS PRO PHE HIS STA LEU PHE n/a n/a
159 1CZI - PRO PHI SMC NOR n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 70X; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 70X 1 1
2 70Y 0.494845 0.90625
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3D91; Ligand: REM; Similar sites found with APoc: 85
This union binding pocket(no: 1) in the query (biounit: 3d91.bio3) has 118 residues
No: Leader PDB Ligand Sequence Similarity
1 3QSB 743 1.46628
2 5LI1 ANP 1.75953
3 2QCS ANP 2.06186
4 3ZO7 K6H 2.12766
5 1BDB NAD 2.16606
6 3HQP OXL 2.34604
7 5M90 JIF 2.6393
8 3KO0 TFP 2.9703
9 4PO2 ASN ARG LEU LEU LEU THR GLY 2.97872
10 3SAO DBH 3.125
11 4CNK MEU 3.22581
12 1YKD CMP 3.22581
13 5LY1 PPI 3.22581
14 5TV6 PML 3.33333
15 3FSM 2NC 3.44828
16 3KA2 2NC 3.44828
17 5HV7 RBL 3.51906
18 5VM6 9EG 3.64964
19 4UYW H1S 3.65535
20 4WCX MET 3.81232
21 3VKX T3 3.83142
22 3FHI ANP 3.8961
23 3TDV GDP 3.92157
24 5DMZ ADP 4.10557
25 2PUL ACP 4.10557
26 1NU4 MLA 4.12371
27 2R5T ANP 4.39883
28 1P0Z FLC 4.58015
29 5EDE 5M6 5.07937
30 5CLO NS8 5.08475
31 1YRO UDP 5.24476
32 1BAI 0Q4 5.64516
33 4D52 GIV 5.71429
34 2NZ5 226 6.45161
35 4LRJ ANP 6.50888
36 2AZC 3TL 7.07071
37 2O4N TPV 7.07071
38 3GGU 017 7.07071
39 3NWQ 2NC 7.07071
40 3S43 478 7.07071
41 5T2Z 017 7.07071
42 3MWS 017 7.07071
43 2FXD DR7 7.07071
44 4YHQ G10 7.07071
45 2P3B 3TL 7.07071
46 2P3C 3TL 7.07071
47 6C8X BVR 7.07071
48 4M8X KGQ 7.07071
49 5JBE MAL 7.62463
50 4Q5M ROC 7.88177
51 2C3H GLC GLC 8.16327
52 2XG5 EC2 8.67052
53 2XG5 EC5 8.67052
54 6FIV 3TL 8.84956
55 4L1A AB1 9.09091
56 5WJ6 B4A 9.38416
57 3WSJ MK1 9.48276
58 1MFI FHC 9.64912
59 6C7Y ADP 9.79021
60 1FMB HYB 10.5769
61 3HCH RSM 10.9589
62 4DFU QUE 11.1801
63 1PVC ILE SER GLU VAL 12.1849
64 4FE2 ADP 13.3333
65 5G48 1FL 14.0762
66 3U7S 017 15.1515
67 3IS2 FAD 15.5844
68 3D72 FAD 16.1074
69 4NJS G08 16.1616
70 1JAC AMG 17.2932
71 1UGW GAL 17.2932
72 1WS4 GYP 17.2932
73 1M26 GAL A2G 17.2932
74 1UGY GLA GLC 17.2932
75 3T3C 017 19.1919
76 3SM2 478 23.4848
77 4ZL4 4PK 24.6334
78 1IDA 0PO 25.2525
79 1SIV PSI 26.2626
80 1J71 THR ILE THR SER 45.2096
81 6EJ2 B7E 46.0411
82 4GID 0GH 46.0411
83 3ZLQ 6T9 48.0938
84 3ZKI WZV 48.0938
85 3ZKN WZV 48.3871
Pocket No.: 2; Query (leader) PDB : 3D91; Ligand: REM; Similar sites found with APoc: 6
This union binding pocket(no: 2) in the query (biounit: 3d91.bio3) has 116 residues
No: Leader PDB Ligand Sequence Similarity
1 4WB6 ATP 2.05279
2 4U00 ADP 2.45902
3 6G47 SIA 2.87081
4 5T2U NAP 4.03226
5 4ITH RCM 5.44218
6 1CEB AMH 23.8636
Pocket No.: 3; Query (leader) PDB : 3D91; Ligand: REM; Similar sites found with APoc: 124
This union binding pocket(no: 3) in the query (biounit: 3d91.bio1) has 118 residues
No: Leader PDB Ligand Sequence Similarity
1 3Q60 ATP 1.17302
2 3GJB AKG 1.5674
3 3RF4 FUN 1.72414
4 6BR9 6OU 1.75953
5 1ITU CIL 1.75953
6 5LI9 ACP 1.75953
7 3UDZ ADP 1.75953
8 5MW8 ATP 1.75953
9 2D3Y DU 1.82648
10 6HT0 GQ8 1.93548
11 6F3G CJN 2.0339
12 4WOE 3S5 2.05279
13 4L4J NAG NAG BMA MAN NAG 2.26244
14 3REU ATP 2.38095
15 2WQN ADP 2.58065
16 5U7W ADE 2.6393
17 4A59 AMP 2.6393
18 4WOV 3SM 2.83912
19 5YJS SAL 2.93255
20 6AC9 ANP 2.93255
21 1KGZ PRP 2.93255
22 1ON3 DXX 2.93255
23 1JOT GAL A2G 3.00752
24 2WKQ FMN 3.01205
25 2P3V SRT 3.125
26 1V0O INR 3.125
27 4H3P ANP 3.22581
28 5T63 ALA ALA ALA ALA 3.22581
29 4Z87 GDP 3.22581
30 2PYW ADP 3.22581
31 6GN6 MAL 3.22581
32 2GQS ADP 3.37553
33 2GQR ADP 3.37553
34 2V0U FMN 3.42466
35 3IAL PR8 3.51906
36 1QKQ MAN 3.52113
37 3V1S 0LH 3.72671
38 3FW3 GLC 3.7594
39 4L80 OXL 3.81232
40 5T7I LAT NAG GAL 3.87097
41 3KYF 5GP 5GP 3.8961
42 3NHB ADP 3.92157
43 3QXV MTX 3.96825
44 5OFW 9TW 4.03587
45 3NJ4 AFX 4.10557
46 2YOO K2B 4.10557
47 3BMN AX3 4.16667
48 3P13 RIP 4.16667
49 1ZQ9 SAM 4.21053
50 5TVI O8N 4.34783
51 5H9Q TD2 4.39883
52 4NOS H4B 4.39883
53 3EW2 BTN 4.44444
54 2QM9 TDZ 4.51613
55 4HVA 4HV 4.5283
56 2PR5 FMN 4.54545
57 6EV2 BGC 4.60829
58 1C5C TK4 4.6729
59 5OSW AE4 4.69208
60 4WUJ FMN 4.7619
61 4N14 WR7 4.77707
62 4EKQ NPO 4.81283
63 5D9G GLU ASN LEU TYR PHE GLN 4.87805
64 1I7E IBS 4.90566
65 1JJ7 ADP 5
66 2WQ4 SFU 5.12821
67 2GPT SKM 5.27859
68 2C49 ADN 5.29801
69 5WHU SIA GAL GLC 5.36913
70 5UC4 83S 5.45455
71 4CP8 MLI 5.57185
72 3MDV CL6 5.57185
73 1TUF AZ1 5.57185
74 6EW3 S3C 5.60345
75 4D52 GXL 5.71429
76 5DBX ANP 5.79268
77 2ZMF CMP 5.82011
78 5F2T PLM 5.84416
79 5D2H AKG 6.00707
80 5IFK HPA 6.08974
81 4BGB ADP 6.46154
82 5JZJ AN2 6.73401
83 6FC1 MGP 6.73575
84 4LO2 GAL BGC 6.80272
85 5DKK FMN 6.89655
86 4IV9 TSR 7.03812
87 2C9O ADP 7.03812
88 4NPT 017 7.07071
89 5NXX 3Q7 7.08955
90 2AWN ADP 7.33138
91 3ITA AIC 7.33138
92 4RF7 ARG 7.33138
93 1KJ1 MAN 7.33945
94 4AKB GAL 7.5188
95 1HTW ADP 7.59494
96 4LED XXR 7.83582
97 1RF6 GPJ 7.91789
98 1RF6 S3P 7.91789
99 5A4W QCT 8.49057
100 2ZUX RAM 8.5044
101 3LF0 ATP 8.77193
102 5HQ0 LZ9 8.9404
103 6GU6 1QK 8.9404
104 4GYI ADP 9.09091
105 3FO2 BZH 9.17031
106 4FHT DHB 10.1911
107 4OTH DRN 10.2639
108 1VKF CIT 10.6383
109 5M7S NHT 10.8504
110 1KGI T4A 11.811
111 2I4O ATP 12.0235
112 5JIY SAM 12.0438
113 4RYV ZEA 12.2581
114 3TDH AMP 12.3894
115 2QRD ATP 12.4088
116 3ZV6 NAD 12.4555
117 5EFW FMN 13.3333
118 1WS4 AMG 17.2932
119 1WS5 MMA 17.2932
120 1UGY GLA BGC 17.2932
121 1KUJ MMA 17.2932
122 2J9D ADP 17.6471
123 1TOQ AMG 30
124 4DM8 REA 36
Pocket No.: 4; Query (leader) PDB : 3D91; Ligand: REM; Similar sites found with APoc: 81
This union binding pocket(no: 4) in the query (biounit: 3d91.bio2) has 116 residues
No: Leader PDB Ligand Sequence Similarity
1 5NNT DPV None
2 2XZ9 PYR 1.54321
3 5T9C G3P 1.86567
4 1DMH MCT 1.92926
5 4OUJ LBT 1.9544
6 3LKF PC 2.00669
7 5FIT AP2 2.04082
8 2BO4 FLC 2.05279
9 3IGO ANP 2.05279
10 4WOE ADP 2.05279
11 3FW9 SLX 2.05279
12 3QPB URA 2.12766
13 6F9Q NAD 2.20588
14 4L50 D8X 2.25564
15 3P7N FMN 2.32558
16 1C1X HFA 2.34604
17 2QF7 COA 2.34604
18 1BW9 PPY 2.34604
19 4BLW AMP 2.42215
20 3LRE ADP 2.6393
21 1B0U ATP 2.67176
22 2VVG ADP 2.93255
23 4L9Z OXL 2.94985
24 4Q9N 0WE 3.02013
25 4UHF BUA 3.19149
26 4AU8 Z3R 3.37838
27 5AVF TAU 3.50195
28 4GCZ FMN 3.51906
29 3KJI ADP 3.54331
30 4FG8 ATP 3.80952
31 2XOC ADE 3.83142
32 1W6F ISZ 3.95683
33 4H2X G5A 4.04624
34 5KJW 53C 4.10557
35 2VO4 4NM 4.10959
36 5SVV FMN 4.37956
37 1WPQ 13P 4.39883
38 6GNO XDI 4.44444
39 4USI ATP 4.54545
40 4LZJ 22H 4.62046
41 3IX1 NFM 4.63576
42 5Y02 MXN 4.6729
43 2HK9 SKM 4.72727
44 4ZTE 4RL 4.73934
45 6GBV FMN 4.79452
46 1TLG GAL 4.8
47 3T4L ZEA 4.81482
48 1ONI BEZ 5.07246
49 3DAK ANP 5.17241
50 1VBH PEP 5.27859
51 5NGL NOJ BGC 5.27859
52 4IAW LIZ 5.31915
53 4YUS FMN 5.57185
54 1Q6I FK5 5.80357
55 1G6H ADP 5.83658
56 3QP8 HL0 5.97826
57 5ME4 HP4 6.20438
58 5C9P FUC 6.45161
59 1XVB BBU 6.45161
60 4MDB RLT 6.66667
61 1AX2 NDG GAL 6.69456
62 1H16 PYR 6.74487
63 6EYT UDP 7.03364
64 5VZ0 ADP 7.03812
65 6GH9 MIX 7.33138
66 3SJK LYS PRO VAL LEU ARG THR ALA 7.36842
67 1W1A NDG 7.393
68 4Z28 BTN 7.46269
69 1Q5D EPB 7.62463
70 2EV9 SKM 7.91789
71 3QDK QDK 8.21114
72 4BG4 ADP 8.5044
73 3NNT DQA 9.05797
74 2GJ5 VD3 9.25926
75 1C9H RAP 9.34579
76 1VC9 ATP 11.1111
77 1GOJ ADP 12.61
78 5UWA 8ND 14.2857
79 4H2V AMP 16.3636
80 4R38 RBF 16.4286
81 1B7A OPE 16.6667
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