Receptor
PDB id Resolution Class Description Source Keywords
1I7G 2.2 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF THE LIGAND BINDING DOMAIN FROM HUMAN PPAR-ALPHA IN COMPLEX WITH THE AGONIST AZ 242 HOMO SAPIENS ANTI PARALLEL HELIX SANDWICH TRANSCRIPTION
Ref.: STRUCTURE OF THE PPARALPHA AND -GAMMA LIGAND BINDING DOMAIN IN COMPLEX WITH AZ 242; LIGAND SELECTIVITY AND AGONIST ACTIVATION IN THE PPAR FAMILY. STRUCTURE V. 9 699 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AZ2 A:469;
Valid;
none;
ic50 = 1 uM
408.465 C20 H24 O7 S CCO[C...
CPQ A:470;
Invalid;
none;
submit data
862.056 C42 H75 N3 O15 C[C@H...
NA A:102;
Part of Protein;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KDU 2.07 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF PEROXISOME PROLIFERATOR-ACTIVATEDECEPTO (PPARALPHA) COMPLEX WITH N-3-((2-(4-CHLOROPHENYL)-5-METHYL-O XAZOL-4-YL)METHOXY)BENZYL)-N-((4-METHYLPHENOXY)CARBONYL)GL HOMO SAPIENS NUCLEAR HORMONE RECEPTOR TRANSCRIPTION REGULATION ACTIVATOBINDING LIPID-BINDING RECEPTOR TRANSCRIPTION HORMONE RE
Ref.: DISCOVERY OF AN OXYBENZYLGLYCINE BASED PEROXISOME PROLIFERATOR ACTIVATED RECEPTOR ALPHA SELECTIVE AGO 2-((3-((2-(4-CHLOROPHENYL)-5-METHYLOXAZOL-4-YL)METH BENZYL)(METHOXYCARBONYL)AMINO)ACETIC ACID (BMS-6874 J.MED.CHEM. V. 53 2854 2
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 4BCR - WY1 C14 H14 Cl N3 O2 S Cc1cccc(c1....
2 1I7G ic50 = 1 uM AZ2 C20 H24 O7 S CCO[C@@H](....
3 3KDU ic50 = 347 nM NKS C28 H25 Cl N2 O6 Cc1ccc(cc1....
4 3VI8 - 13M C30 H27 N O4 CC[C@@H](C....
5 2ZNN - S44 C32 H41 N O4 CCCOc1ccc(....
6 5HYK - 65W C20 H18 O3 CC(C)(C(=O....
70% Homology Family (95)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 2Q61 - SF1 C22 H16 Cl N O2 S c1ccc(cc1)....
2 3AN3 - M7S C37 H43 N O4 CCCOc1ccc(....
3 1ZEO ic50 = 0.21 uM C01 C25 H30 N O5 CCCc1cc2c(....
4 3R8I Kd = 4.5 uM XCX C26 H34 N2 O4 CCCCCCCN(C....
5 3ADW Kd = 72.8 uM MYI C11 H11 N O3 COc1ccc2c(....
6 4E4K - RRG C24 H24 O3 CC(C)c1ccc....
7 4XUH ic50 = 1.87 uM SFI C20 H17 F O2 S CC1=C(c2cc....
8 2POB - GW4 C36 H35 N3 O4 Cc1c(nc(o1....
9 2HWR - DRD C35 H35 N O5 CCCc1c2ccc....
10 4R2U - 3JX C33 H29 N3 O5 Cc1c(n(c2c....
11 2ZNO - S44 C32 H41 N O4 CCCOc1ccc(....
12 4XUM ic50 = 21.3 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
13 3R5N Kd = 1.67 uM MLO C18 H18 O2 C=CCc1ccc(....
14 2HWQ - DRY C33 H31 N O5 CCCc1c2ccc....
15 3VJH - J35 C22 H24 F3 N O4 CCC[C@@H](....
16 3U9Q Ki = 41.7 uM DKA C10 H20 O2 CCCCCCCCCC....
17 2Q6R - SF2 C23 H18 Cl N O3 S COc1cccc(c....
18 2P4Y Ki = 0.001 uM C03 C28 H22 Cl F3 N2 O6 Cc1c(c2ccc....
19 3D6D - LRG C21 H18 O3 c1ccc(cc1)....
20 2F4B ic50 = 50 nM EHA C33 H31 N O5 CCCc1c2ccc....
21 3BC5 ic50 = 0.005 uM ZAA C29 H26 N4 O4 Cc1c(nc(o1....
22 3VSO - EK1 C31 H31 N3 O4 CCCOc1ccc(....
23 4R06 Kd = 565 nM 3E7 C28 H24 N2 O3 S CC[C@@H](c....
24 1I7I - AZ2 C20 H24 O7 S CCO[C@@H](....
25 4R6S - 3K2 C33 H29 N3 O5 Cc1c(n(c2c....
26 3GBK - 2PQ C38 H41 N O5 CCCc1cc(cc....
27 3SZ1 - LU2 C15 H10 O6 c1cc(c(cc1....
28 2ZVT - PTG C20 H28 O3 CCCCCC=CC=....
29 2ATH ic50 = 0.152 uM 3EA C24 H23 F3 N2 O5 CCCc1c(ccc....
30 4XLD - BRL C18 H19 N3 O3 S CN(CCOc1cc....
31 2G0H ic50 = 22.7 nM SP3 C21 H12 F7 N3 O2 S2 c1cc(sc1)c....
32 2Q5P - 241 C28 H24 F3 N O6 Cc1c(c2cc(....
33 2GTK ic50 = 0.251 uM 208 C24 H23 Cl N2 O4 CCO[C@@H](....
34 4Y29 ic50 = 566 nM CTI C21 H18 N O4 C[n+]1cc2c....
35 2I4J - DRJ C27 H36 N2 O4 CCCCCCCN(C....
36 3R8A - HIG C26 H25 N7 CCc1nc2c(c....
37 4XTA ic50 = 3.7 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
38 3TY0 ic50 = 83.1 nM 082 C26 H20 N4 O6 C[C@]1(C(=....
39 4YT1 - JJB C29 H28 N4 O5 S CCCOc1ccc(....
40 2ZK6 - C08 C22 H31 B F2 N2 O2 [B-]1(n2c(....
41 3ADS Kd = 9.73 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
42 3ET0 - GLC C6 H12 O6 C([C@@H]1[....
43 4E4Q - RRH C24 H24 O3 CC(C)c1ccc....
44 1KNU - YPA C25 H25 N O4 CCO[C@@H](....
45 2Q8S ic50 = 0.185 uM L92 C26 H26 N2 O3 Cc1c(nc(o1....
46 2YFE Ki = 0.236 uM YFE C21 H24 O4 CC(=CCc1c(....
47 4EM9 - KNA C9 H18 O2 CCCCCCCCC(....
48 2Q6S - PLB C18 H11 Cl2 N3 O4 c1cnc(nc1)....
49 3AN4 - M7R C37 H43 N O4 CCCOc1ccc(....
50 3PBA - ZXG C15 H12 Br4 O5 S CC(C)(c1cc....
51 3ADV Kd = 933 uM SRO C10 H12 N2 O c1cc2c(cc1....
52 2Q5S - NZA C22 H15 Cl2 N O2 S c1ccc(cc1)....
53 5F9B - 5VN C30 H48 O5 C[C@]12CC[....
54 2I4P - DRH C27 H36 N2 O4 CCCCCCC[N@....
55 5LSG Kd = 4 uM QZQ C30 H46 O3 CC(=C)[C@@....
56 5TTO - 7KK C21 H11 Br Cl2 F2 N2 O3 S c1ccc2c(c1....
57 5HZC - 65W C20 H18 O3 CC(C)(C(=O....
58 3IA6 ic50 = 0.003 uM UNT C24 H24 N4 O3 Cc1c(nc(o1....
59 3ADX - IMN C19 H16 Cl N O4 Cc1c(c2cc(....
60 3HOD - ZZH C22 H20 O3 c1ccc(cc1)....
61 2I4Z - DRH C27 H36 N2 O4 CCCCCCC[N@....
62 2AWH - VCA C18 H34 O2 CCCCCCC=CC....
63 5U3Y - 7U7 C27 H29 N O5 c1ccc(c(c1....
64 5U3T - 7UY C27 H31 N O4 S CC(C)N(Cc1....
65 5U3X - 7U4 C28 H30 N2 O4 c1ccc(c(c1....
66 2BAW - VCA C18 H34 O2 CCCCCCC=CC....
67 5U3Z - 7UA C27 H29 N O5 c1ccc(c(c1....
68 5U3Q - 7UJ C29 H33 N O4 CC(C)N(Cc1....
69 5U45 - 7SY C29 H30 F N O4 c1ccc(c(c1....
70 3SP9 - IL2 C22 H32 O4 CC#CC[C@@H....
71 3GWX ic50 = 4 uM EPA C20 H30 O2 CCC=C/CC=C....
72 5U3V - 7TY C29 H33 N O5 c1ccc(c(c1....
73 2XYJ - WLM C21 H23 Cl N4 O4 S2 CC(C)c1nnc....
74 5U3S - 7V4 C27 H31 N O5 CC(C)N(Cc1....
75 5U3W - 7U1 C29 H31 N O4 c1ccc(cc1)....
76 5U40 - 7UD C31 H31 N O5 c1ccc(cc1)....
77 1GWX - 433 C28 H28 Cl3 F N2 O4 CC(C)(C(=O....
78 5U44 - 7SV C29 H30 F N O4 c1ccc(c(c1....
79 3TKM Kd = 22 nM GW0 C21 H17 F4 N O3 S2 Cc1cc(ccc1....
80 5U41 - 7UG C31 H31 N O4 S c1ccc(cc1)....
81 5U42 - 7SM C30 H33 N O5 COc1cccc(c....
82 5U3U - 7TV C29 H33 N O5 c1ccc(c(c1....
83 3GZ9 Ki = 0.004 uM D32 C27 H23 F3 O5 S Cc1c(c(ccc....
84 5U46 - 7T1 C21 H18 F3 N O3 S2 Cc1cc(ccc1....
85 5U3R - 7V1 C27 H31 N O5 CC(C)N(Cc1....
86 3ET2 - ET1 C19 H19 N O6 S COc1ccc(cc....
87 5U43 - 7SS C30 H33 N O5 COc1ccc(cc....
88 2B50 - VCA C18 H34 O2 CCCCCCC=CC....
89 3PEQ ic50 = 32 nM 3EQ C30 H31 N O5 S2 CCCC[N@@](....
90 4BCR - WY1 C14 H14 Cl N3 O2 S Cc1cccc(c1....
91 1I7G ic50 = 1 uM AZ2 C20 H24 O7 S CCO[C@@H](....
92 3KDU ic50 = 347 nM NKS C28 H25 Cl N2 O6 Cc1ccc(cc1....
93 3VI8 - 13M C30 H27 N O4 CC[C@@H](C....
94 2ZNN - S44 C32 H41 N O4 CCCOc1ccc(....
95 5HYK - 65W C20 H18 O3 CC(C)(C(=O....
50% Homology Family (131)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 3ILZ - B72 C20 H24 O4 Cc1cc(cc(c....
2 3HZF - B72 C20 H24 O4 Cc1cc(cc(c....
3 1NAV - IH5 C17 H16 Cl2 O4 CC(C)c1cc(....
4 4LNX - T44 C15 H11 I4 N O4 c1c(cc(c(c....
5 2H77 - T3 C15 H12 I3 N O4 c1cc(c(cc1....
6 2Q61 - SF1 C22 H16 Cl N O2 S c1ccc(cc1)....
7 3AN3 - M7S C37 H43 N O4 CCCOc1ccc(....
8 1ZEO ic50 = 0.21 uM C01 C25 H30 N O5 CCCc1cc2c(....
9 3R8I Kd = 4.5 uM XCX C26 H34 N2 O4 CCCCCCCN(C....
10 3ADW Kd = 72.8 uM MYI C11 H11 N O3 COc1ccc2c(....
11 4E4K - RRG C24 H24 O3 CC(C)c1ccc....
12 4XUH ic50 = 1.87 uM SFI C20 H17 F O2 S CC1=C(c2cc....
13 2POB - GW4 C36 H35 N3 O4 Cc1c(nc(o1....
14 2HWR - DRD C35 H35 N O5 CCCc1c2ccc....
15 4R2U - 3JX C33 H29 N3 O5 Cc1c(n(c2c....
16 2ZNO - S44 C32 H41 N O4 CCCOc1ccc(....
17 4XUM ic50 = 21.3 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
18 3R5N Kd = 1.67 uM MLO C18 H18 O2 C=CCc1ccc(....
19 2HWQ - DRY C33 H31 N O5 CCCc1c2ccc....
20 3VJH - J35 C22 H24 F3 N O4 CCC[C@@H](....
21 3U9Q Ki = 41.7 uM DKA C10 H20 O2 CCCCCCCCCC....
22 2Q6R - SF2 C23 H18 Cl N O3 S COc1cccc(c....
23 2P4Y Ki = 0.001 uM C03 C28 H22 Cl F3 N2 O6 Cc1c(c2ccc....
24 3D6D - LRG C21 H18 O3 c1ccc(cc1)....
25 2F4B ic50 = 50 nM EHA C33 H31 N O5 CCCc1c2ccc....
26 3BC5 ic50 = 0.005 uM ZAA C29 H26 N4 O4 Cc1c(nc(o1....
27 3VSO - EK1 C31 H31 N3 O4 CCCOc1ccc(....
28 4R06 Kd = 565 nM 3E7 C28 H24 N2 O3 S CC[C@@H](c....
29 1I7I - AZ2 C20 H24 O7 S CCO[C@@H](....
30 4R6S - 3K2 C33 H29 N3 O5 Cc1c(n(c2c....
31 3GBK - 2PQ C38 H41 N O5 CCCc1cc(cc....
32 3SZ1 - LU2 C15 H10 O6 c1cc(c(cc1....
33 2ZVT - PTG C20 H28 O3 CCCCCC=CC=....
34 2ATH ic50 = 0.152 uM 3EA C24 H23 F3 N2 O5 CCCc1c(ccc....
35 4XLD - BRL C18 H19 N3 O3 S CN(CCOc1cc....
36 2G0H ic50 = 22.7 nM SP3 C21 H12 F7 N3 O2 S2 c1cc(sc1)c....
37 2Q5P - 241 C28 H24 F3 N O6 Cc1c(c2cc(....
38 2GTK ic50 = 0.251 uM 208 C24 H23 Cl N2 O4 CCO[C@@H](....
39 4Y29 ic50 = 566 nM CTI C21 H18 N O4 C[n+]1cc2c....
40 2I4J - DRJ C27 H36 N2 O4 CCCCCCCN(C....
41 3R8A - HIG C26 H25 N7 CCc1nc2c(c....
42 4XTA ic50 = 3.7 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
43 3TY0 ic50 = 83.1 nM 082 C26 H20 N4 O6 C[C@]1(C(=....
44 4YT1 - JJB C29 H28 N4 O5 S CCCOc1ccc(....
45 2ZK6 - C08 C22 H31 B F2 N2 O2 [B-]1(n2c(....
46 3ADS Kd = 9.73 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
47 3ET0 - GLC C6 H12 O6 C([C@@H]1[....
48 4E4Q - RRH C24 H24 O3 CC(C)c1ccc....
49 1KNU - YPA C25 H25 N O4 CCO[C@@H](....
50 2Q8S ic50 = 0.185 uM L92 C26 H26 N2 O3 Cc1c(nc(o1....
51 2YFE Ki = 0.236 uM YFE C21 H24 O4 CC(=CCc1c(....
52 4EM9 - KNA C9 H18 O2 CCCCCCCCC(....
53 2Q6S - PLB C18 H11 Cl2 N3 O4 c1cnc(nc1)....
54 3AN4 - M7R C37 H43 N O4 CCCOc1ccc(....
55 3PBA - ZXG C15 H12 Br4 O5 S CC(C)(c1cc....
56 3ADV Kd = 933 uM SRO C10 H12 N2 O c1cc2c(cc1....
57 2Q5S - NZA C22 H15 Cl2 N O2 S c1ccc(cc1)....
58 5F9B - 5VN C30 H48 O5 C[C@]12CC[....
59 2I4P - DRH C27 H36 N2 O4 CCCCCCC[N@....
60 5LSG Kd = 4 uM QZQ C30 H46 O3 CC(=C)[C@@....
61 5TTO - 7KK C21 H11 Br Cl2 F2 N2 O3 S c1ccc2c(c1....
62 5HZC - 65W C20 H18 O3 CC(C)(C(=O....
63 3IA6 ic50 = 0.003 uM UNT C24 H24 N4 O3 Cc1c(nc(o1....
64 3ADX - IMN C19 H16 Cl N O4 Cc1c(c2cc(....
65 3HOD - ZZH C22 H20 O3 c1ccc(cc1)....
66 2I4Z - DRH C27 H36 N2 O4 CCCCCCC[N@....
67 2AWH - VCA C18 H34 O2 CCCCCCC=CC....
68 5U3Y - 7U7 C27 H29 N O5 c1ccc(c(c1....
69 5U3T - 7UY C27 H31 N O4 S CC(C)N(Cc1....
70 5U3X - 7U4 C28 H30 N2 O4 c1ccc(c(c1....
71 2BAW - VCA C18 H34 O2 CCCCCCC=CC....
72 5U3Z - 7UA C27 H29 N O5 c1ccc(c(c1....
73 5U3Q - 7UJ C29 H33 N O4 CC(C)N(Cc1....
74 5U45 - 7SY C29 H30 F N O4 c1ccc(c(c1....
75 3SP9 - IL2 C22 H32 O4 CC#CC[C@@H....
76 3GWX ic50 = 4 uM EPA C20 H30 O2 CCC=C/CC=C....
77 5U3V - 7TY C29 H33 N O5 c1ccc(c(c1....
78 2XYJ - WLM C21 H23 Cl N4 O4 S2 CC(C)c1nnc....
79 5U3S - 7V4 C27 H31 N O5 CC(C)N(Cc1....
80 5U3W - 7U1 C29 H31 N O4 c1ccc(cc1)....
81 5U40 - 7UD C31 H31 N O5 c1ccc(cc1)....
82 1GWX - 433 C28 H28 Cl3 F N2 O4 CC(C)(C(=O....
83 5U44 - 7SV C29 H30 F N O4 c1ccc(c(c1....
84 3TKM Kd = 22 nM GW0 C21 H17 F4 N O3 S2 Cc1cc(ccc1....
85 5U41 - 7UG C31 H31 N O4 S c1ccc(cc1)....
86 5U42 - 7SM C30 H33 N O5 COc1cccc(c....
87 5U3U - 7TV C29 H33 N O5 c1ccc(c(c1....
88 3GZ9 Ki = 0.004 uM D32 C27 H23 F3 O5 S Cc1c(c(ccc....
89 5U46 - 7T1 C21 H18 F3 N O3 S2 Cc1cc(ccc1....
90 5U3R - 7V1 C27 H31 N O5 CC(C)N(Cc1....
91 3ET2 - ET1 C19 H19 N O6 S COc1ccc(cc....
92 5U43 - 7SS C30 H33 N O5 COc1ccc(cc....
93 2B50 - VCA C18 H34 O2 CCCCCCC=CC....
94 3PEQ ic50 = 32 nM 3EQ C30 H31 N O5 S2 CCCC[N@@](....
95 4BCR - WY1 C14 H14 Cl N3 O2 S Cc1cccc(c1....
96 1I7G ic50 = 1 uM AZ2 C20 H24 O7 S CCO[C@@H](....
97 3KDU ic50 = 347 nM NKS C28 H25 Cl N2 O6 Cc1ccc(cc1....
98 3VI8 - 13M C30 H27 N O4 CC[C@@H](C....
99 2ZNN - S44 C32 H41 N O4 CCCOc1ccc(....
100 5HYK - 65W C20 H18 O3 CC(C)(C(=O....
101 1FD0 Kd ~ 4 nM 254 C26 H27 N O3 CC1(CCC(c2....
102 1FCX Kd = 64 nM 184 C26 H28 O3 CC1(CCC(c2....
103 1EXA - 394 C23 H26 F N O4 CC1(CCC(c2....
104 1EXX - 961 C23 H26 F N O4 CC1(CCC(c2....
105 5M24 - 9CR C20 H28 O2 CC1=C(C(CC....
106 1FCY Kd = 3 nM 564 C26 H26 O3 CC1(CCC(c2....
107 1N46 Ki = 0.03 nM PFA C20 H21 N3 O4 Cc1cc(cc(c....
108 2PIN - LEG C15 H20 O CCCCCCc1cc....
109 3GWS - T3 C15 H12 I3 N O4 c1cc(c(cc1....
110 2J4A - OEF C18 H18 Br2 O4 CC(C)c1cc(....
111 3D57 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
112 1XZX Kd = 0.06 nM T3 C15 H12 I3 N O4 c1cc(c(cc1....
113 3JZC ic50 ~ 1 nM 4HY C14 H9 I3 O4 c1cc(c(cc1....
114 1NQ0 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
115 3CS4 - COV C28 H44 O4 C[C@]12CCC....
116 1S19 - MC9 C27 H40 O3 C[C@H](C=C....
117 3M7R - VDX C27 H44 O3 C[C@H](CCC....
118 3A40 - 23R C29 H46 O4 C[C@H]1[C@....
119 3TKC - FMV C28 H40 O4 C[C@H](c1c....
120 4ITE - TEY C30 H48 N4 O3 C[C@H](CCC....
121 3P8X - ZYD C27 H44 O3 CC(C)(CCCC....
122 1M13 Kd = 27 nM HYF C35 H52 O4 CC(C)C(=O)....
123 4X1F Ki = 11.5 uM 3WF C20 H24 O2 C[C@]12CC[....
124 5K13 Ki = 1.8 nM 6Q7 C27 H26 N2 O4 S CC(C)(C)c1....
125 1UPV - 444 C17 H12 F9 N O3 S c1ccc(cc1)....
126 3KFC ic50 = 2.8 nM 61X C23 H16 F3 N O3 S CS(=O)(=O)....
127 1XAP Kd = 2.5 nM TTB C24 H28 O2 C/C(=Cc1cc....
128 2LBD - REA C20 H28 O2 CC1=C(C(CC....
129 4LBD - 961 C23 H26 F N O4 CC1(CCC(c2....
130 5GID Kd = 769.2 nM VDP C37 H53 N O4 C[C@H](C[C....
131 5GIC Kd = 330.9 nM DLC C35 H51 N O4 C[C@H]1/C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AZ2; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 AZ2 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KDU; Ligand: NKS; Similar sites found: 263
This union binding pocket(no: 1) in the query (biounit: 3kdu.bio2) has 48 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.01257 0.4466 None
2 3KO0 TFP 0.01606 0.44 None
3 5N8V KZZ 0.01763 0.43442 None
4 1MT1 AG2 0.03865 0.42051 None
5 1X8D RNS 0.04116 0.41806 None
6 1UVC STE 0.004658 0.41698 None
7 2HFN FMN 0.02816 0.40636 None
8 2C04 GCP 0.03195 0.40366 None
9 1JLV GSH 0.02129 0.42994 0.956938
10 3L1N PLM 0.04241 0.41732 1.54639
11 1TIQ COA 0.005723 0.44778 1.66667
12 4UCC ZKW 0.02304 0.43945 1.71674
13 2HHP FLC 0.002193 0.45031 1.80505
14 1I0B PEL 0.01508 0.42014 1.80505
15 5K53 STE 0.009817 0.42229 1.9084
16 5DCH 1YO 0.01987 0.43691 2.08333
17 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.00548 0.47194 2.09205
18 1TV5 N8E 0.0005031 0.53805 2.16606
19 5E70 RCD 0.008942 0.44439 2.16606
20 2OBM ADP 0.04308 0.42052 2.16606
21 1HSR BHO 0.03778 0.41716 2.16606
22 2P1C GG3 0.006062 0.4098 2.16606
23 3P9T TCL 0.03393 0.41515 2.28311
24 3AQT RCO 0.04269 0.41464 2.44898
25 3B5J 12D 0.0214 0.43404 2.46914
26 5XDR ADP 0.01229 0.4347 2.52708
27 4OKD GLC GLC GLC 0.03956 0.42539 2.52708
28 3WLV AZA 0.04884 0.41385 2.52708
29 3DZD ADP 0.02555 0.4115 2.52708
30 5DW1 5GD 0.04595 0.40162 2.65487
31 3QKD HI0 0.004646 0.43105 2.76243
32 3MEH THP 0.04856 0.40347 2.7972
33 5GQX GLC GLC GLC 0.02483 0.4118 2.88809
34 2H12 OAA 0.0401 0.40103 2.88809
35 2PX8 MGT 0.04808 0.4037 2.97398
36 4QVX 3CQ 0.01021 0.41849 2.99401
37 4PPF FLC 0.008028 0.4591 3.2491
38 1N6B DMZ 0.01397 0.4246 3.2491
39 4OUJ LBT 0.03274 0.41744 3.2491
40 3GXO MQA 0.04626 0.41142 3.2491
41 2VL8 UDP 0.02501 0.40597 3.2491
42 5LXB 7A9 0.03934 0.4175 3.30579
43 1Y75 NAG 0.03867 0.41572 3.38983
44 4I67 G G G RPC 0.003371 0.46847 3.44828
45 3W9F I3P 0.005661 0.45286 3.46154
46 4WQ2 3SU 0.01703 0.41707 3.46821
47 3HP9 CF1 0.01277 0.44586 3.61011
48 2FDW D3G 0.01433 0.43931 3.61011
49 2P41 G1G 0.0271 0.42829 3.61011
50 5CGE 51F 0.02346 0.42764 3.61011
51 1PCA CIT 0.03262 0.42011 3.61011
52 4ZBR NPS 0.002763 0.41864 3.61011
53 4ZBR DIF 0.003191 0.4138 3.61011
54 4J6C STR 0.04789 0.41059 3.61011
55 4EKQ NPO 0.02669 0.4075 3.61011
56 1F5V FMN 0.02829 0.40339 3.75
57 1YC4 43P 0.01818 0.42586 3.78788
58 2RKN LP3 0.00421 0.45453 3.8961
59 4DOO DAO 0.04848 0.40041 3.90244
60 1YQT ADP 0.02596 0.43173 3.97112
61 3A51 VDY 0.03261 0.40618 3.97112
62 5UGW GSH 0.02344 0.42621 4
63 3H7J PPY 0.04417 0.4025 4.11523
64 4UA3 COA 0.005469 0.43418 4.12371
65 3ROE THM 0.02777 0.42363 4.15094
66 4ELG 52J 0.008951 0.4182 4.21687
67 1M7G AV2 0.03766 0.41635 4.2654
68 3B6C SDN 0.0008809 0.51104 4.2735
69 5EK3 5PK 0.02571 0.42546 4.33213
70 5MBC FMN 0.01441 0.42393 4.33213
71 2WH8 II2 0.02087 0.42273 4.33213
72 5TME UDP 0.02735 0.42018 4.33213
73 2WPW ACO 0.01997 0.41685 4.33213
74 3HBV ALA LYS ALA SER GLN ALA ALA 0.02969 0.41472 4.33213
75 1FNN ADP 0.0275 0.40398 4.33213
76 5XNA SHV 0.03896 0.41752 4.34783
77 5B4B LP5 0.00229 0.42703 4.43548
78 5N18 8HZ 0.04875 0.41392 4.58716
79 4IHL 1F5 0.01268 0.43797 4.68085
80 1GEG GLC 0.0396 0.41398 4.6875
81 3B99 U51 0.0249 0.41872 4.69314
82 4UMJ BFQ 0.04404 0.40923 4.69314
83 3IX9 MTX 0.0004111 0.49567 4.73684
84 5EY0 GTP 0.01507 0.43399 4.74453
85 3SE5 ANP 0.01195 0.42798 4.87805
86 5K52 OCD 0.01669 0.40865 4.90566
87 1S8G DAO 0.007639 0.44542 4.95868
88 1VHT BA3 0.04241 0.40341 5.04587
89 1A05 IPM 0.03137 0.42679 5.05415
90 3OO6 GAL 0.04004 0.41824 5.05415
91 1JWY ADP 0.04514 0.40515 5.05415
92 2WG9 OCA 0.02645 0.42889 5.38462
93 4RC8 STE 0.01138 0.41349 5.40541
94 2ZJ5 ADP 0.0152 0.44388 5.41516
95 2JHP GUN 0.0153 0.44179 5.41516
96 4EIL FOL 0.0294 0.40544 5.41516
97 1LOX RS7 0.04267 0.40029 5.41516
98 1Q2C COA 0.01375 0.40976 5.55556
99 3W68 VIV 0.004183 0.43311 5.6391
100 3OGN 3OG 0.03222 0.40348 5.64516
101 5UC9 MYR 0.04054 0.40761 5.75221
102 2W90 6PG 0.008024 0.41478 5.77617
103 1ND2 MYR 0.01412 0.42787 5.88235
104 4IEH 1E9 0.002429 0.44049 5.91716
105 2XEM SSV 0.02235 0.42486 6
106 3FIU POP 0.01828 0.4384 6.0241
107 3I6B KDO 0.03456 0.42235 6.11111
108 2PZE ATP 0.01135 0.45225 6.11354
109 4RLT FSE 0.02727 0.41665 6.12245
110 4IA6 EIC 0.008708 0.46382 6.13718
111 3AJ6 NGA 0.03192 0.42916 6.13718
112 3WVS RRM 0.02179 0.40329 6.13718
113 3RDE OYP 0.02403 0.40133 6.13718
114 5N7O 69Y 0.009733 0.42893 6.33484
115 4YMU ATP 0.03217 0.42012 6.36364
116 5FH7 5XL 0.03881 0.41563 6.45161
117 2OG2 MLI 0.00818 0.43003 6.4982
118 3B9Q MLI 0.02082 0.41947 6.4982
119 2VD9 IN5 0.03405 0.40523 6.4982
120 1YRO UDP 0.0415 0.40729 6.50407
121 1LVG ADP 0.02887 0.42675 6.56566
122 1R6N 434 0.0175 0.44 6.63507
123 4HBM 0Y7 0.04072 0.41088 6.66667
124 5V3Y 5V8 0.0009533 0.49746 6.85921
125 3KRO IPE 0.02884 0.40298 6.85921
126 2QJY UQ2 0.02591 0.43026 6.95187
127 5LX9 OLB 0.002963 0.46225 7.22022
128 2BYC FMN 0.02975 0.41134 7.29927
129 4QJR PIZ 0.0009543 0.4517 7.34694
130 1ZDT PEF 0.0003003 0.46961 7.46888
131 1YP0 PEF 0.003 0.43961 7.53138
132 5G5W R8C 0.00002527 0.51475 7.58123
133 2VF7 ADP 0.005436 0.45307 7.58123
134 5AHS COA 0.02193 0.41812 7.58123
135 1YRE COA 0.01641 0.41786 7.61421
136 4WT2 3UD 0.00137 0.43896 7.61905
137 1QY8 RDI 0.03969 0.40188 7.80669
138 4J26 EST 0.00007105 0.55041 7.91667
139 4J24 EST 0.00009228 0.54454 7.91667
140 1ZPD CIT 0.0225 0.4306 7.94224
141 2W9S TOP 0.04016 0.41867 8.07453
142 3G5K BB2 0.0185 0.42189 8.19672
143 4LWU 20U 0.0005927 0.4976 8.23529
144 4XTR ADP 0.0247 0.40623 8.30325
145 4OAS 2SW 0.0004176 0.50529 8.33333
146 3N7S 3N7 0.01547 0.44755 8.33333
147 1N71 COA 0.02368 0.40431 8.33333
148 3RY9 1CA 0.00006927 0.53319 8.4
149 1SR7 MOF 0.0002515 0.45968 8.49421
150 4OAR 2S0 0.0001587 0.50595 8.52713
151 5B25 4QJ 0.04516 0.402 8.66426
152 5CHR 4NC 0.01079 0.45286 8.75912
153 4E2J MOF 0.00008132 0.5101 8.8
154 3GN8 DEX 0.0001304 0.50993 8.83534
155 5UFS 1TA 0.00007483 0.51172 8.87097
156 4K7O EKZ 0.03847 0.41657 8.92857
157 1M48 FRG 0.02898 0.42666 9.02256
158 5EE7 5MV 0.02712 0.42107 9.02527
159 2XMI FLC 0.03377 0.41179 9.04977
160 1ECM TSA 0.04238 0.41352 9.17431
161 1XZ3 ICF 0.04348 0.43124 9.1954
162 2Q1H AS4 0.0001143 0.51749 9.2
163 3IA4 MTX 0.002761 0.46381 9.25926
164 5FQK 6NT 0.007169 0.46148 9.29368
165 1NHZ 486 0.00006905 0.52282 9.38628
166 2XAU ADP 0.03088 0.41051 9.38628
167 1A4R GNH 0.02025 0.41339 9.42408
168 2CFC KPC 0.04323 0.41622 9.6
169 4XPL ACO 0.006667 0.43693 9.81595
170 2NUN ADP 0.03123 0.42083 10.1083
171 3SHZ 5CO 0.02765 0.41992 10.1083
172 1M2Z DEX 0.0001812 0.50327 10.1167
173 1M2Z BOG 0.01904 0.42853 10.1167
174 5KAU RHQ 0.001459 0.4649 10.303
175 4P6W MOF 0.0003614 0.48097 10.3175
176 3GKJ HC3 0.009113 0.4238 10.3448
177 4WN5 MVC 0.01523 0.40776 10.4348
178 5K0S 0OU 0.03284 0.40307 10.4693
179 5OCA 9QZ 0.01686 0.44156 10.5991
180 4LO2 GAL BGC 0.02211 0.43167 10.8844
181 2WPX ACO 0.01009 0.42487 10.9145
182 4DR9 BB2 0.01516 0.42283 10.9375
183 3BKR PLM 0.04466 0.40225 11.1111
184 4URX FK1 0.02563 0.42143 11.3514
185 5MWE TCE 0.01751 0.43891 11.4286
186 2O1V ADP 0.002202 0.47824 11.5523
187 5K7H IVC 0.005541 0.43069 11.6883
188 5U9J GER 0.03384 0.42286 11.8343
189 2BJ4 OHT 0.0001636 0.50534 11.9048
190 1XPJ TLA 0.004908 0.49194 11.9048
191 5UEX 89D 0.03048 0.4108 11.9266
192 4LSJ LSJ 0.0001505 0.50246 12.0155
193 3W54 RNB 0.004104 0.44718 12.2744
194 4IBF 1D5 0.007248 0.44258 12.4031
195 2CNT COA 0.02397 0.40405 12.5
196 4GCZ FMN 0.03228 0.40062 12.9964
197 5AAV GW5 0.00002829 0.4326 13.0952
198 3V49 PK0 0.0001487 0.49006 13.1579
199 2QE4 JJ3 0.000631 0.40014 13.3065
200 3L9R L9Q 0.002348 0.41659 14.2857
201 5URY PAM 0.002757 0.4793 14.3836
202 1XVB 3BR 0.01356 0.43643 14.4404
203 3KP6 SAL 0.007194 0.45737 14.5695
204 1J78 OLA 0.01209 0.45772 16.9675
205 2ZQO NGA 0.03525 0.42377 17.6923
206 1ID0 ANP 0.02814 0.41594 23.0263
207 3GYT DL4 0.01405 0.40671 24.1803
208 1YOK P6L 0.001512 0.41912 25
209 1YUC EPH 0.002248 0.43883 25.098
210 5L7G 6QE 0.0001328 0.50051 25.6318
211 4UDB CV7 0.0001359 0.49177 26.1029
212 5UNJ RJW 0.0002556 0.51074 26.1224
213 1ZDU P3A 0.0007255 0.45678 26.1224
214 1G2N EPH 0.008236 0.417 28.7879
215 1HG4 LPP 0.0102 0.40523 29.3907
216 1NRL SRL 0.00002547 0.54303 32
217 3JZB 4HY 0.007205 0.40913 32.5843
218 2O4J VD4 0.0005658 0.45806 33.574
219 4Q0A 4OA 0.01731 0.41365 34.296
220 3VRV YSD 0.0004038 0.41519 34.3173
221 2R40 20E 0.001959 0.44143 35.3383
222 2R40 EPH 0.006089 0.41216 35.3383
223 1DB1 VDX 0.0002201 0.45889 35.9073
224 5X8Q 82R 0.002025 0.44729 36.4341
225 3FS1 MYR 0.0008139 0.48584 36.9565
226 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 0.01878 0.43995 36.9565
227 1N83 CLR 0.002623 0.43591 37.037
228 3OKI OKI 0.0005045 0.42706 37.3391
229 5APK 76E 0.0002888 0.4669 37.3585
230 5DXE EST 0.00004646 0.55349 38.4615
231 5DX3 EST 0.00006959 0.55087 38.4615
232 5HYR EST 0.0000539 0.55023 38.4615
233 5DXG EST 0.0001409 0.53505 38.4615
234 5NTW 98N 0.0002527 0.46272 38.5214
235 4S15 4D8 0.002038 0.45062 39.0625
236 3FAL LO2 0.00001085 0.51347 39.8496
237 3FAL REA 0.000298 0.51269 39.8496
238 5IXK 6EW 0.000323 0.49156 39.9123
239 1N4H REA 0.0003551 0.48131 40
240 5E7V M7E 0.000371 0.45917 40
241 1FBY REA 0.002132 0.44299 40.1674
242 4ZOM 4Q3 0.00002005 0.56545 40.4444
243 3L0E G58 0.00003509 0.50876 41.1067
244 1DKF OLA 0.001516 0.47697 41.2017
245 1DKF BMS 0.000689 0.46836 41.2017
246 1FCZ 156 0.000926 0.45901 41.2766
247 1NQ7 ARL 0.005001 0.436 41.8033
248 3OLL EST 0.00004299 0.54905 42.1053
249 1PZL MYR 0.001261 0.47207 42.8571
250 4MGA 27L 0.00001141 0.63015 46.1538
251 4TV1 36M 0.00004576 0.5822 46.1538
252 4MGD 27N 0.00002595 0.56626 46.1538
253 4TUZ 36J 0.00004262 0.56187 46.1538
254 4MG8 27J 0.00005168 0.55115 46.1538
255 4MG9 27K 0.000186 0.54846 46.1538
256 2YJD YJD 0.00004811 0.54663 46.1538
257 2QA8 GEN 0.00008831 0.53939 46.1538
258 4MGB XDH 0.00005951 0.53639 46.1538
259 4MG7 27H 0.00008683 0.52843 46.1538
260 2QZO KN1 0.0003639 0.49359 46.1538
261 4POJ 2VP 0.0001914 0.48926 46.1538
262 5LGA 6VH 0.0006863 0.43441 46.1538
263 3KMZ EQO 0.002895 0.42827 47.3684
264 5APJ 76E 0.00002606 0.50607 50
Pocket No.: 2; Query (leader) PDB : 3KDU; Ligand: NKS; 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: 3kdu.bio1) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3KDU; Ligand: NKS; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3kdu.bio1) has 48 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3KDU; Ligand: NKS; Similar sites found: 89
This union binding pocket(no: 4) in the query (biounit: 3kdu.bio3) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WOR 2AN 0.00003614 0.58659 None
2 2PR5 FMN 0.004398 0.43331 None
3 2YLD CMO 0.02047 0.42561 None
4 1BWO LPC 0.008091 0.42101 None
5 5JOG 6LT 0.02239 0.41692 1.16732
6 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.001438 0.50387 1.44404
7 4PXE GLV 0.04226 0.40881 1.44404
8 2Q8H TF4 0.0298 0.40054 2.16606
9 1KDK DHT 0.01494 0.40001 2.25989
10 1LPD ADE 0.006737 0.44401 2.3622
11 3VX3 ADP 0.01798 0.40484 2.41935
12 5VRH OLB 0.01209 0.44314 2.52708
13 2BP1 FLC 0.01621 0.43712 2.52708
14 1GVE CIT 0.02727 0.42365 2.52708
15 5X20 AOT 0.04631 0.40889 2.52708
16 1UBY DMA 0.01824 0.4076 2.52708
17 2DHC DCE 0.04525 0.40301 2.52708
18 5Y3N 8MF 0.04602 0.4005 2.52708
19 4COL DTP 0.02536 0.40382 2.88809
20 1NF8 BOG 0.003297 0.47613 2.89855
21 4KCF AKM 0.003072 0.42702 3.2491
22 1FX8 BOG 0.04413 0.41006 3.2491
23 5TVI O8N 0.03174 0.4262 3.26087
24 3RZ3 U94 0.03474 0.40021 3.27869
25 4M7F BM3 0.02875 0.41568 3.53982
26 3E3U NVC 0.01796 0.41453 3.5533
27 3TDC 0EU 0.0002291 0.56734 3.61011
28 3QCP FAD 0.004263 0.41513 3.61011
29 2YIV YIV 0.03201 0.41129 3.61011
30 2GMH UQ5 0.01255 0.40336 3.61011
31 4O4Z N2O 0.02884 0.40316 3.8961
32 3R9V DXC 0.02472 0.42528 3.97112
33 3GBE NOJ 0.03862 0.41173 3.97112
34 1AUA BOG 0.0428 0.40955 3.97112
35 3NJQ NJQ 0.003937 0.46616 4.14508
36 2OWZ CIT 0.03247 0.41667 4.33213
37 1W5T ADP 0.01592 0.41042 4.33213
38 3G58 988 0.0221 0.40362 4.33213
39 3G4G D71 0.02259 0.4002 4.33213
40 1POC GEL 0.02071 0.40497 4.47761
41 2GBB CIT 0.04184 0.40627 4.48718
42 3HYW DCQ 0.01248 0.44307 4.69314
43 3CHT 4NB 0.01689 0.4349 4.69314
44 3LXI CAM 0.02699 0.42094 4.69314
45 5DJU FMN 0.01295 0.40845 4.91803
46 4U00 ADP 0.03832 0.40769 4.91803
47 4QC6 30N 0.01152 0.40499 5.02793
48 4WZ6 ATP 0.02598 0.42378 5.05415
49 2BO4 FLC 0.02847 0.42091 5.05415
50 3UNG ADP 0.02873 0.41595 5.19481
51 1G27 BB1 0.008267 0.42395 5.35714
52 1N8V BDD 0.01869 0.41723 5.35714
53 2XN5 FUN 0.01277 0.42961 5.77617
54 2XCU C5P 0.03909 0.41173 5.77617
55 1YRX FMN 0.005874 0.43859 5.78512
56 3NHB ADP 0.03066 0.41935 5.88235
57 3SQP 3J8 0.01354 0.44119 6.13718
58 2AWN ADP 0.03989 0.41268 6.13718
59 1JJ7 ADP 0.04424 0.41215 6.15385
60 4R2I ANP 0.04693 0.40734 6.19048
61 5SVV FMN 0.006289 0.42276 6.56934
62 2D2F ADP 0.03264 0.41255 6.8
63 4WGF HX2 0.02853 0.4014 6.82927
64 3T50 FMN 0.006695 0.42483 6.85921
65 2WCJ M21 0.006933 0.41468 7.0922
66 5LWY OLB 0.0028 0.45449 7.22022
67 1XMY ROL 0.008341 0.44367 7.22022
68 4XB4 45D 0.0107 0.40639 7.23684
69 4NB5 2JT 0.007473 0.42261 7.60234
70 2CB8 MYA 0.01569 0.43705 8.04598
71 1YMT DR9 0.0003538 0.40276 8.13008
72 5FIT AP2 0.03351 0.40428 8.16327
73 3EYK EYK 0.02679 0.42288 8.30325
74 1G7C 5GP 0.03794 0.40492 8.51064
75 4YSX E23 0.008395 0.44829 10.1083
76 4YSX EPH 0.01301 0.40545 10.1083
77 1O6U PLM 0.01192 0.4198 10.4693
78 5AIP 4HP 0.009299 0.44111 10.9589
79 2VWA PTY 0.02151 0.41734 11.8812
80 5MES 7LT 0.01258 0.42596 12.3894
81 4FLP JQ1 0.04552 0.406 12.605
82 5DJT FMN 0.009077 0.41868 13.1148
83 4MA7 P2Z 0.009772 0.43176 13.1579
84 4MIX UD1 0.01141 0.42071 13.3574
85 2ALG DAO 0.02731 0.42156 16.3043
86 3QUG GIX 0.03896 0.40794 16.6667
87 4F4S EFO 0.007854 0.44986 17.1053
88 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.04439 0.40488 25.6318
89 2E2R 2OH 0.002671 0.40312 34.0164
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