Receptor
PDB id Resolution Class Description Source Keywords
4S1G 2.1 Å EC: 3.4.23.15 REIN IN COMPLEX WITH (S)-1-(3-FLUORO-5-(((S)-1-PHENYLETHYL)C BENZYL)-4-ISOPROPYL-4-METHYL-6-OXOTETRAHYDROPYRIMIDIN-2(1H) HOMO SAPIENS ASPARTIC PROTEASE BLOOD PREASURE ANGIOTENSINOGEN HYDROLASHYDROLASE INHIBITOR COMPLEX
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
NAG B:501;
A:501;
Invalid;
Invalid;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
43T B:502;
A:502;
Valid;
Valid;
none;
none;
Ki = 0.6 nM
424.511 C24 H29 F N4 O2 C[C@@...
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 (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: 43T; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 43T 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3D91; Ligand: REM; Similar sites found: 46
This union binding pocket(no: 1) in the query (biounit: 3d91.bio3) has 118 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3QSB 743 0.03107 0.45066 1.46628
2 2QCS ANP 0.03905 0.41544 2.06186
3 1BDB NAD 0.04296 0.40067 2.16606
4 3KO0 TFP 0.02921 0.46263 2.9703
5 3SAO DBH 0.02414 0.46809 3.125
6 1YKD CMP 0.02054 0.44751 3.22581
7 3FSM 2NC 0.0007211 0.47575 3.44828
8 4WCX MET 0.04324 0.43742 3.81232
9 3FHI ANP 0.04557 0.41215 3.8961
10 3TDV GDP 0.04498 0.4289 3.92157
11 5DMZ ADP 0.02465 0.44319 4.10557
12 2PUL ACP 0.03983 0.43466 4.10557
13 2R5T ANP 0.04937 0.41911 4.39883
14 1P0Z FLC 0.04992 0.44715 4.58015
15 1YRO UDP 0.01511 0.48129 5.24476
16 2NZ5 226 0.0285 0.42083 6.45161
17 4LRJ ANP 0.02903 0.44232 6.50888
18 3MWS 017 0.0004184 0.49437 7.07071
19 4YHQ G10 0.0009277 0.47359 7.07071
20 2P3B 3TL 0.0009248 0.46389 7.07071
21 2P3C 3TL 0.001045 0.4617 7.07071
22 4M8X KGQ 0.003647 0.43921 7.07071
23 5JBE MAL 0.02416 0.48131 7.62463
24 4Q5M ROC 0.0007466 0.48312 7.88177
25 2XG5 EC5 0.04604 0.42633 8.67052
26 2XG5 EC2 0.04604 0.42633 8.67052
27 6FIV 3TL 0.00135 0.52022 8.84956
28 4L1A AB1 0.001805 0.50053 9.09091
29 3WSJ MK1 0.0001744 0.51136 9.48276
30 1MFI FHC 0.005873 0.50185 9.64912
31 1FMB HYB 0.001327 0.52548 10.5769
32 3HCH RSM 0.0221 0.46672 10.9589
33 4FE2 ADP 0.04429 0.4382 13.3333
34 3IS2 FAD 0.04391 0.40901 15.5844
35 4NJS G08 0.0003794 0.49626 16.1616
36 1M26 GAL A2G 0.03778 0.44135 17.2932
37 1UGY GLA GLC 0.03396 0.43723 17.2932
38 3T3C 017 0.0001658 0.52239 19.1919
39 3SM2 478 0.0004448 0.47705 23.4848
40 1SIV PSI 0.0007815 0.47949 26.2626
41 1J71 THR ILE THR SER 0.000007647 0.68259 45.2096
42 4GID 0GH 0.00000006762 0.6587 46.0411
43 2QZX IVA VAL VAL STA ALA STA 0.0000008887 0.65587 46.9208
44 3ZLQ 6T9 0.00002631 0.59214 48.0938
45 3ZKI WZV 0.00004794 0.58933 48.0938
46 3ZKN WZV 0.0001458 0.60014 48.3871
Pocket No.: 2; Query (leader) PDB : 3D91; Ligand: REM; 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: 3d91.bio3) has 116 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3D91; Ligand: REM; Similar sites found: 64
This union binding pocket(no: 3) in the query (biounit: 3d91.bio1) has 118 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3Q60 ATP 0.02061 0.42467 1.17302
2 5LI9 ACP 0.02789 0.41202 1.75953
3 4L4J NAG NAG BMA MAN NAG 0.04301 0.4179 2.26244
4 2WQN ADP 0.0365 0.41818 2.58065
5 5U7W ADE 0.03939 0.42921 2.6393
6 4WOV 3SM 0.03404 0.42329 2.83912
7 1JOT GAL A2G 0.006628 0.45115 3.00752
8 2WKQ FMN 0.03563 0.40673 3.01205
9 1V0O INR 0.03683 0.40878 3.125
10 4H3P ANP 0.01475 0.42881 3.22581
11 2PYW ADP 0.04217 0.40051 3.22581
12 2GQR ADP 0.03657 0.41184 3.37553
13 2V0U FMN 0.03594 0.40654 3.42466
14 3KA2 2NC 0.0001345 0.40183 3.44828
15 5CMK LY5 0.04314 0.41111 3.4749
16 3IAL PR8 0.02859 0.40364 3.51906
17 4BQY FNT 0.0361 0.40381 3.57143
18 3V1S 0LH 0.04751 0.40629 3.72671
19 3FW3 GLC 0.02396 0.47435 3.7594
20 5T7I LAT NAG GAL 0.04727 0.42353 3.87097
21 3KYF 5GP 5GP 0.03281 0.42417 3.8961
22 3NHB ADP 0.03751 0.42823 3.92157
23 2YOO K2B 0.04773 0.40039 4.10557
24 4JDI ANP 0.04307 0.40006 4.10557
25 3P13 RIP 0.04754 0.40742 4.16667
26 1ZQ9 SAM 0.04086 0.40377 4.21053
27 4NOS H4B 0.04925 0.42314 4.39883
28 3EW2 BTN 0.04762 0.41523 4.44444
29 2PR5 FMN 0.03075 0.40991 4.54545
30 1SN0 T44 0.02201 0.42998 4.61538
31 4N14 WR7 0.04158 0.42802 4.77707
32 5D9G GLU ASN LEU TYR PHE GLN 0.03698 0.42495 4.87805
33 1I7E IBS 0.02088 0.44199 4.90566
34 1JJ7 ADP 0.03463 0.42855 5
35 2WQ4 SFU 0.03509 0.41636 5.12821
36 2GPT SKM 0.02005 0.44415 5.27859
37 2C49 ADN 0.02104 0.42106 5.29801
38 4ITH RCM 0.02614 0.41064 5.44218
39 4CP8 MLI 0.04017 0.42898 5.57185
40 3MDV CL6 0.04947 0.41104 5.57185
41 5F2T PLM 0.04279 0.4083 5.84416
42 4BGB ADP 0.04485 0.40175 6.46154
43 4LO2 GAL BGC 0.02968 0.42178 6.80272
44 4NPT 017 0.02056 0.4353 7.07071
45 2AWN ADP 0.04769 0.42866 7.33138
46 3ITA AIC 0.02846 0.4282 7.33138
47 4AKB GAL 0.01732 0.43971 7.5188
48 2ZUX RAM 0.04369 0.41189 8.5044
49 3LF0 ATP 0.02816 0.40395 8.77193
50 4GYI ADP 0.04982 0.41087 9.09091
51 1VKF CIT 0.0473 0.42029 10.6383
52 5M7S NHT 0.02392 0.41531 10.8504
53 2I4O ATP 0.03325 0.42385 12.0235
54 3TDH AMP 0.04389 0.40222 12.3894
55 5EFW FMN 0.04522 0.40157 13.3333
56 4Q5H ANP 0.04969 0.40215 17.1053
57 1UGW GAL 0.007216 0.45091 17.2932
58 1WS4 GYP 0.008165 0.4475 17.2932
59 1WS4 AMG 0.008481 0.44519 17.2932
60 1JAC AMG 0.008689 0.43979 17.2932
61 1UGY GLA BGC 0.009768 0.43653 17.2932
62 4ZL4 4PK 0.00000002958 0.42175 24.6334
63 4DM8 REA 0.03593 0.40139 36
64 3FV3 IVA VAL VAL STA ALA STA 0.00000001357 0.43553 45.1327
Pocket No.: 4; Query (leader) PDB : 3D91; Ligand: REM; Similar sites found: 28
This union binding pocket(no: 4) in the query (biounit: 3d91.bio2) has 116 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3IGO ANP 0.01906 0.41389 2.05279
2 3FW9 SLX 0.02697 0.41211 2.05279
3 3P7N FMN 0.03724 0.40517 2.32558
4 3LRE ADP 0.03096 0.43274 2.6393
5 4A59 AMP 0.03084 0.40652 2.6393
6 4UHF BUA 0.04394 0.4071 3.19149
7 2GQS ADP 0.03625 0.41142 3.37553
8 4GCZ FMN 0.03522 0.40637 3.51906
9 4L80 OXL 0.02911 0.42635 3.81232
10 2VC7 HT5 0.02784 0.40355 3.82166
11 4H2X G5A 0.0463 0.40045 4.04624
12 2VO4 4NM 0.03257 0.4275 4.10959
13 5SVV FMN 0.04015 0.40094 4.37956
14 4L77 CNL 0.03237 0.42759 4.39883
15 4LZJ 22H 0.02554 0.40052 4.62046
16 3IX1 NFM 0.04826 0.42155 4.63576
17 2HK9 SKM 0.02392 0.43628 4.72727
18 1TLG GAL 0.03489 0.41368 4.8
19 5NGL NOJ BGC 0.0318 0.42803 5.27859
20 4IAW LIZ 0.04373 0.42023 5.31915
21 3SJK LYS PRO VAL LEU ARG THR ALA 0.02886 0.43711 7.36842
22 1W1A NDG 0.0463 0.42701 7.393
23 3QDK QDK 0.0331 0.42657 8.21114
24 4BG4 ADP 0.04021 0.4035 8.5044
25 1C9H RAP 0.04324 0.42432 9.34579
26 4FHT DHB 0.03451 0.43057 10.1911
27 5UWA 8ND 0.01544 0.40123 14.2857
28 3D72 FAD 0.01362 0.4014 16.1074
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