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Receptor
PDB id Resolution Class Description Source Keywords
5HYK 1.83 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF THE COMPLEX PPARALPHA/AL26-29 HOMO SAPIENS NUCLEAR RECEPTOR TRANSCRIPTION FACTOR DIABETES BUNDLE OF HELICES TRANSCRIPTION
Ref.: STRUCTURAL BASIS FOR PPAR PARTIAL OR FULL ACTIVATIO REVEALED BY A NOVEL LIGAND BINDING MODE. SCI REP V. 6 34792 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
65W A:501;
Valid;
none;
submit data
306.355 C20 H18 O3 CC(C)...
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 46 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 (104)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 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 5Y2O - 8N6 C19 H20 N2 O3 S CCc1ccc(nc....
20 3D6D - LRG C21 H18 O3 c1ccc(cc1)....
21 2F4B ic50 = 50 nM EHA C33 H31 N O5 CCCc1c2ccc....
22 3BC5 ic50 = 0.005 uM ZAA C29 H26 N4 O4 Cc1c(nc(o1....
23 3VSO - EK1 C31 H31 N3 O4 CCCOc1ccc(....
24 4R06 Kd = 565 nM 3E7 C28 H24 N2 O3 S CC[C@@H](c....
25 1I7I - AZ2 C20 H24 O7 S CCO[C@@H](....
26 4R6S - 3K2 C33 H29 N3 O5 Cc1c(n(c2c....
27 3GBK - 2PQ C38 H41 N O5 CCCc1cc(cc....
28 3SZ1 - LU2 C15 H10 O6 c1cc(c(cc1....
29 2ZVT - PTG C20 H28 O3 CCCCCC=CC=....
30 2ATH ic50 = 0.152 uM 3EA C24 H23 F3 N2 O5 CCCc1c(ccc....
31 4XLD - BRL C18 H19 N3 O3 S CN(CCOc1cc....
32 6C5Q ic50 = 220 nM EKS C34 H40 N2 O4 Cc1c(n(c2c....
33 2G0H ic50 = 22.7 nM SP3 C21 H12 F7 N3 O2 S2 c1cc(sc1)c....
34 2Q5P - 241 C28 H24 F3 N O6 Cc1c(c2cc(....
35 2GTK ic50 = 0.251 uM 208 C24 H23 Cl N2 O4 CCO[C@@H](....
36 4Y29 ic50 = 566 nM CTI C21 H18 N O4 C[n+]1cc2c....
37 5UGM - 8A7 C24 H20 N2 O4 S2 Cc1c(nc(o1....
38 2I4J - DRJ C27 H36 N2 O4 CCCCCCCN(C....
39 3R8A - HIG C26 H25 N7 CCc1nc2c(c....
40 4XTA ic50 = 3.7 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
41 3TY0 ic50 = 83.1 nM 082 C26 H20 N4 O6 C[C@]1(C(=....
42 4YT1 - JJB C29 H28 N4 O5 S CCCOc1ccc(....
43 2ZK6 - C08 C22 H31 B F2 N2 O2 [B-]1(n2c(....
44 3ADS Kd = 9.73 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
45 3ET0 - GLC C6 H12 O6 C([C@@H]1[....
46 5Y2T - 8LX C24 H24 N4 O5 S CN(CCOc1cc....
47 4E4Q - RRH C24 H24 O3 CC(C)c1ccc....
48 1KNU - YPA C25 H25 N O4 CCO[C@@H](....
49 2Q8S ic50 = 0.185 uM L92 C26 H26 N2 O3 Cc1c(nc(o1....
50 2YFE Ki = 0.236 uM YFE C21 H24 O4 CC(=CCc1c(....
51 4EM9 - KNA C9 H18 O2 CCCCCCCCC(....
52 2Q6S - PLB C18 H11 Cl2 N3 O4 c1cnc(nc1)....
53 3AN4 - M7R C37 H43 N O4 CCCOc1ccc(....
54 3PBA - ZXG C15 H12 Br4 O5 S CC(C)(c1cc....
55 3ADV Kd = 933 uM SRO C10 H12 N2 O c1cc2c(cc1....
56 6ENQ - BJB C19 H15 Cl N2 O4 S2 c1cc2c(cc1....
57 6C1I ic50 = 85 nM EEY C12 H8 Cl N3 O3 c1cc(c(cc1....
58 2Q5S - NZA C22 H15 Cl2 N O2 S c1ccc(cc1)....
59 5F9B - 5VN C30 H48 O5 C[C@]12CC[....
60 2I4P - DRH C27 H36 N2 O4 CCCCCCC[N@....
61 5LSG Kd = 4 uM QZQ C30 H46 O3 CC(=C)[C@@....
62 5TTO - 7KK C21 H11 Br Cl2 F2 N2 O3 S c1ccc2c(c1....
63 5HZC - 65W C20 H18 O3 CC(C)(C(=O....
64 3IA6 ic50 = 0.003 uM UNT C24 H24 N4 O3 Cc1c(nc(o1....
65 3ADX - IMN C19 H16 Cl N O4 Cc1c(c2cc(....
66 6F2L - AXY C27 H22 O3 c1ccc(cc1)....
67 3HOD - ZZH C22 H20 O3 c1ccc(cc1)....
68 6AVI - KNA C9 H18 O2 CCCCCCCCC(....
69 2I4Z - DRH C27 H36 N2 O4 CCCCCCC[N@....
70 2AWH - VCA C18 H34 O2 CCCCCCC=CC....
71 5U3Y - 7U7 C27 H29 N O5 c1ccc(c(c1....
72 5U3T - 7UY C27 H31 N O4 S CC(C)N(Cc1....
73 5U3X - 7U4 C28 H30 N2 O4 c1ccc(c(c1....
74 2BAW - VCA C18 H34 O2 CCCCCCC=CC....
75 5U3Z - 7UA C27 H29 N O5 c1ccc(c(c1....
76 5U3Q - 7UJ C29 H33 N O4 CC(C)N(Cc1....
77 5U45 - 7SY C29 H30 F N O4 c1ccc(c(c1....
78 3SP9 - IL2 C22 H32 O4 CC#CC[C@@H....
79 3GWX ic50 = 4 uM EPA C20 H30 O2 CCC=C/CC=C....
80 5U3V - 7TY C29 H33 N O5 c1ccc(c(c1....
81 2XYJ - WLM C21 H23 Cl N4 O4 S2 CC(C)c1nnc....
82 5U3S - 7V4 C27 H31 N O5 CC(C)N(Cc1....
83 5U3W - 7U1 C29 H31 N O4 c1ccc(cc1)....
84 5U40 - 7UD C31 H31 N O5 c1ccc(cc1)....
85 1GWX - 433 C28 H28 Cl3 F N2 O4 CC(C)(C(=O....
86 5XMX - 89L C26 H27 N O5 C/C(=CCOc1....
87 5U44 - 7SV C29 H30 F N O4 c1ccc(c(c1....
88 3TKM Kd = 22 nM GW0 C21 H17 F4 N O3 S2 Cc1cc(ccc1....
89 5U41 - 7UG C31 H31 N O4 S c1ccc(cc1)....
90 5U42 - 7SM C30 H33 N O5 COc1cccc(c....
91 5U3U - 7TV C29 H33 N O5 c1ccc(c(c1....
92 3GZ9 Ki = 0.004 uM D32 C27 H23 F3 O5 S Cc1c(c(ccc....
93 5U46 - 7T1 C21 H18 F3 N O3 S2 Cc1cc(ccc1....
94 5U3R - 7V1 C27 H31 N O5 CC(C)N(Cc1....
95 3ET2 - ET1 C19 H19 N O6 S COc1ccc(cc....
96 5U43 - 7SS C30 H33 N O5 COc1ccc(cc....
97 2B50 - VCA C18 H34 O2 CCCCCCC=CC....
98 3PEQ ic50 = 32 nM 3EQ C30 H31 N O5 S2 CCCC[N@@](....
99 4BCR - WY1 C14 H14 Cl N3 O2 S Cc1cccc(c1....
100 1I7G ic50 = 1 uM AZ2 C20 H24 O7 S CCO[C@@H](....
101 3KDU ic50 = 347 nM NKS C28 H25 Cl N2 O6 Cc1ccc(cc1....
102 3VI8 - 13M C30 H27 N O4 CC[C@@H](C....
103 2ZNN - S44 C32 H41 N O4 CCCOc1ccc(....
104 5HYK - 65W C20 H18 O3 CC(C)(C(=O....
50% Homology Family (53)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 families.
1 3JZB ic50 ~ 0.1 nM 4HY C14 H9 I3 O4 c1cc(c(cc1....
2 4LNW - T3 C15 H12 I3 N O4 c1cc(c(cc1....
3 2H79 - T3 C15 H12 I3 N O4 c1cc(c(cc1....
4 3HZF - B72 C20 H24 O4 Cc1cc(cc(c....
5 1NAV - IH5 C17 H16 Cl2 O4 CC(C)c1cc(....
6 4LNX - T44 C15 H11 I4 N O4 c1c(cc(c(c....
7 2H77 - T3 C15 H12 I3 N O4 c1cc(c(cc1....
8 3ET0 - GLC C6 H12 O6 C([C@@H]1[....
9 5Y2T - 8LX C24 H24 N4 O5 S CN(CCOc1cc....
10 4E4Q - RRH C24 H24 O3 CC(C)c1ccc....
11 1KNU - YPA C25 H25 N O4 CCO[C@@H](....
12 2Q8S ic50 = 0.185 uM L92 C26 H26 N2 O3 Cc1c(nc(o1....
13 2YFE Ki = 0.236 uM YFE C21 H24 O4 CC(=CCc1c(....
14 4EM9 - KNA C9 H18 O2 CCCCCCCCC(....
15 2Q6S - PLB C18 H11 Cl2 N3 O4 c1cnc(nc1)....
16 3AN4 - M7R C37 H43 N O4 CCCOc1ccc(....
17 3PBA - ZXG C15 H12 Br4 O5 S CC(C)(c1cc....
18 3ADV Kd = 933 uM SRO C10 H12 N2 O c1cc2c(cc1....
19 6ENQ - BJB C19 H15 Cl N2 O4 S2 c1cc2c(cc1....
20 6C1I ic50 = 85 nM EEY C12 H8 Cl N3 O3 c1cc(c(cc1....
21 2Q5S - NZA C22 H15 Cl2 N O2 S c1ccc(cc1)....
22 5F9B - 5VN C30 H48 O5 C[C@]12CC[....
23 2I4P - DRH C27 H36 N2 O4 CCCCCCC[N@....
24 5LSG Kd = 4 uM QZQ C30 H46 O3 CC(=C)[C@@....
25 5TTO - 7KK C21 H11 Br Cl2 F2 N2 O3 S c1ccc2c(c1....
26 5HZC - 65W C20 H18 O3 CC(C)(C(=O....
27 3IA6 ic50 = 0.003 uM UNT C24 H24 N4 O3 Cc1c(nc(o1....
28 3ADX - IMN C19 H16 Cl N O4 Cc1c(c2cc(....
29 6F2L - AXY C27 H22 O3 c1ccc(cc1)....
30 3HOD - ZZH C22 H20 O3 c1ccc(cc1)....
31 6AVI - KNA C9 H18 O2 CCCCCCCCC(....
32 2I4Z - DRH C27 H36 N2 O4 CCCCCCC[N@....
33 5U44 - 7SV C29 H30 F N O4 c1ccc(c(c1....
34 3TKM Kd = 22 nM GW0 C21 H17 F4 N O3 S2 Cc1cc(ccc1....
35 5U41 - 7UG C31 H31 N O4 S c1ccc(cc1)....
36 5U42 - 7SM C30 H33 N O5 COc1cccc(c....
37 5U3U - 7TV C29 H33 N O5 c1ccc(c(c1....
38 3GZ9 Ki = 0.004 uM D32 C27 H23 F3 O5 S Cc1c(c(ccc....
39 5U46 - 7T1 C21 H18 F3 N O3 S2 Cc1cc(ccc1....
40 5U3R - 7V1 C27 H31 N O5 CC(C)N(Cc1....
41 3ET2 - ET1 C19 H19 N O6 S COc1ccc(cc....
42 5U43 - 7SS C30 H33 N O5 COc1ccc(cc....
43 2B50 - VCA C18 H34 O2 CCCCCCC=CC....
44 3PEQ ic50 = 32 nM 3EQ C30 H31 N O5 S2 CCCC[N@@](....
45 3VI8 - 13M C30 H27 N O4 CC[C@@H](C....
46 2ZNN - S44 C32 H41 N O4 CCCOc1ccc(....
47 5HYK - 65W C20 H18 O3 CC(C)(C(=O....
48 3LBD - REA C20 H28 O2 CC1=C(C(CC....
49 1NQ2 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
50 1XZX Kd = 0.06 nM T3 C15 H12 I3 N O4 c1cc(c(cc1....
51 3JZC ic50 ~ 1 nM 4HY C14 H9 I3 O4 c1cc(c(cc1....
52 1NQ0 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
53 1XAP Kd = 2.5 nM TTB C24 H28 O2 C/C(=Cc1cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 65W; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 65W 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 with APoc: 409
This union binding pocket(no: 1) in the query (biounit: 3kdu.bio2) has 48 residues
No: Leader PDB Ligand Sequence Similarity
1 2WOR 2AN None
2 3KO0 TFP None
3 1UO4 PIH None
4 5Y02 HBX None
5 6CS9 PIO None
6 1ZEI CRS None
7 5N8V KZZ None
8 5OF1 SAL None
9 4WG0 CHD None
10 1MT1 AG2 None
11 2QQC AG2 None
12 1OQC FAD None
13 1UVC STE None
14 1X8D RNS None
15 2HFN FMN None
16 3GFZ FMN None
17 1JLV GSH 0.956938
18 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 1.44404
19 3L1N PLM 1.54639
20 1TIQ COA 1.66667
21 4UCC ZKW 1.71674
22 6DIO CIT 1.80505
23 2HHP FLC 1.80505
24 1I0B PEL 1.80505
25 6GD6 EVB 1.85185
26 5K53 STE 1.9084
27 6BYM HC3 1.97044
28 5DCH 1YO 2.08333
29 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 2.09205
30 1TV5 N8E 2.16606
31 5E70 RCD 2.16606
32 3B9Z CO2 2.16606
33 2OBM ADP 2.16606
34 1HSR BHO 2.16606
35 2P1C GG3 2.16606
36 3KC1 2T6 2.16606
37 3P9T TCL 2.28311
38 3AQT RCO 2.44898
39 1H9G COA MYR 2.46914
40 3B5J 12D 2.46914
41 5W7B MYR 2.52708
42 5XDR ADP 2.52708
43 4OKD GLC GLC GLC 2.52708
44 1UBY DMA 2.52708
45 3WLV AZA 2.52708
46 3EVF GTA 2.52708
47 3DZD ADP 2.52708
48 1PFK ADP 2.52708
49 4D52 GIV 2.52708
50 4D52 GXL 2.52708
51 5X5M 7YU 2.52708
52 1EB9 HBA 2.67176
53 1XX4 BAM 2.68199
54 3QKD HI0 2.76243
55 3MEH THP 2.7972
56 4BPM GSH 2.80899
57 3GWL FAD 2.83019
58 5G48 1FL 2.88809
59 5B0I BOG 2.88809
60 4O08 PO6 2.88809
61 5GQX GLC GLC GLC 2.88809
62 6FFI D8B 2.88809
63 2H12 OAA 2.88809
64 3U40 ADN 2.89256
65 1DQE BOM 2.91971
66 2PX8 MGT 2.97398
67 4QVX 3CQ 2.99401
68 2OZ5 7XY 3.04054
69 4HUT ATP 3.14136
70 3QH2 3NM 3.16742
71 2Z9V PXM 3.2491
72 4PPF FLC 3.2491
73 1N6B DMZ 3.2491
74 4OUJ LBT 3.2491
75 1FX8 BOG 3.2491
76 1E4I NFG 3.2491
77 3GXO MQA 3.2491
78 2VL8 UDP 3.2491
79 5WIU AQD 3.2491
80 5LXB 7A9 3.30579
81 1Y75 NAG 3.38983
82 5X3R 7Y3 3.41463
83 4I67 G G G RPC 3.44828
84 3W9F I3P 3.46154
85 4WQ2 3SU 3.46821
86 4M7F BM3 3.53982
87 5AZC PGT 3.61011
88 5OSW AE4 3.61011
89 3HP9 CF1 3.61011
90 5OM2 DXT 3.61011
91 2FDW D3G 3.61011
92 2P41 G1G 3.61011
93 2YIV YIV 3.61011
94 5CGE 51F 3.61011
95 1PCA CIT 3.61011
96 5OSW DIU 3.61011
97 4ZBR NPS 3.61011
98 5YZC 95C 3.61011
99 1FUI FOC 3.61011
100 4ZBR DIF 3.61011
101 6F6E PLM 3.61011
102 4EKQ NPO 3.61011
103 2X24 X24 3.61011
104 6A56 LAT 3.65854
105 2GJ5 VD3 3.7037
106 1F5V FMN 3.75
107 1YC4 43P 3.78788
108 2RKN LP3 3.8961
109 3UWB BB2 3.8961
110 4DOO DAO 3.90244
111 1YQT ADP 3.97112
112 5N5U 7N8 3.97112
113 5UGW GSH 4
114 2HJ3 FAD 4
115 3H7J PPY 4.11523
116 4UA3 COA 4.12371
117 3NJQ NJQ 4.14508
118 3ROE THM 4.15094
119 4ELG 52J 4.21687
120 5FVJ ACO 4.21687
121 5X13 HC4 4.25532
122 1M7G AV2 4.2654
123 3B6C SDN 4.2735
124 5MBC FMN 4.33213
125 2WH8 II2 4.33213
126 5EO8 TFU 4.33213
127 2WPW ACO 4.33213
128 3HBV ALA LYS ALA SER GLN ALA ALA 4.33213
129 5YSQ INS 4.33213
130 1FNN ADP 4.33213
131 5XNA SHV 4.34783
132 5MTE BB2 4.37956
133 3GWN FAD 4.38596
134 5B4B LP5 4.43548
135 5N18 8HZ 4.58716
136 3WYW GSH 4.62963
137 3VVY ET 4.63918
138 4IHL 1F5 4.68085
139 1GEG GLC 4.6875
140 2RH1 CLR 4.69314
141 5WS9 ATP 4.69314
142 6C1R EFD 4.69314
143 3B99 U51 4.69314
144 3R9C ECL 4.69314
145 3HYW DCQ 4.69314
146 4UMJ BFQ 4.69314
147 3IX9 MTX 4.73684
148 5EY0 GTP 4.74453
149 2OFW ADX 4.80769
150 6AP6 TLF 4.83271
151 2AK3 AMP 4.86726
152 3SE5 ANP 4.87805
153 5K52 OCD 4.90566
154 1S8G DAO 4.95868
155 3MBG FAD 5.03597
156 1VHT BA3 5.04587
157 1F6B GDP 5.05051
158 4WZ6 ATP 5.05415
159 1A05 IPM 5.05415
160 3OO6 GAL 5.05415
161 6GMN F4E 5.15464
162 2UXI G50 5.2381
163 2WG9 OCA 5.38462
164 4RC8 STE 5.40541
165 4EIL FOL 5.41516
166 2ZJ5 ADP 5.41516
167 2JHP GUN 5.41516
168 4XGU ADP 5.41516
169 5YV5 ADP 5.41516
170 1LOX RS7 5.41516
171 2VQ5 HBA 5.47264
172 3F8C HT1 5.55556
173 1Q2C COA 5.55556
174 3W68 VIV 5.6391
175 3OGN 3OG 5.64516
176 4DE3 DN8 5.70342
177 4DDY DN6 5.70342
178 5UC9 MYR 5.75221
179 6BMS POV 5.77617
180 5OLK DTP 5.77617
181 2HFK E4H 5.77617
182 1YRX FMN 5.78512
183 1T0S BML 5.81395
184 5UC4 83S 5.90909
185 2XEM SSV 6
186 3FIU POP 6.0241
187 3I6B KDO 6.11111
188 2PZE ATP 6.11354
189 4RLT FSE 6.12245
190 4IA6 EIC 6.13718
191 5IM3 DTP 6.13718
192 6BR9 6OU 6.13718
193 3AJ6 NGA 6.13718
194 6BR9 PGV 6.13718
195 2AWN ADP 6.13718
196 3WVS RRM 6.13718
197 3RDE OYP 6.13718
198 1DTL BEP 6.21118
199 5N7O 69Y 6.33484
200 4YMU ATP 6.36364
201 3O55 FAD 6.4
202 5FH7 5XL 6.45161
203 2OG2 MLI 6.4982
204 3B9Q MLI 6.4982
205 2VD9 IN5 6.4982
206 1YRO UDP 6.50407
207 1LVG ADP 6.56566
208 5SVV FMN 6.56934
209 1R6N 434 6.63507
210 4HBM 0Y7 6.66667
211 6AP8 BNY 6.69145
212 6BR8 6OU 6.74603
213 6BR8 PGV 6.74603
214 4R57 ACO 6.81818
215 2BCG GER 6.85921
216 5V3Y 5V8 6.85921
217 3KRO IPE 6.85921
218 2QJY UQ2 6.95187
219 3WR7 COA 7.05882
220 4JE7 BB2 7.1066
221 5LWY OLB 7.22022
222 5LX9 OLB 7.22022
223 2BYC FMN 7.29927
224 4J6W C 7.31707
225 4QJR PIZ 7.34694
226 1ZDT PEF 7.46888
227 1YP0 PEF 7.53138
228 5MWY YNU 7.58123
229 5AHS COA 7.58123
230 5G5W R8C 7.58123
231 1YRE COA 7.61421
232 4WT2 3UD 7.61905
233 6D28 NEC 7.69231
234 4J26 EST 7.91667
235 4J24 EST 7.91667
236 5CX6 CDP 7.94224
237 4G86 BNT 7.94224
238 1ZPD CIT 7.94224
239 2W9S TOP 8.07453
240 1YMT DR9 8.13008
241 2BHW NEX 8.18966
242 3G5K BB2 8.19672
243 4LWU 20U 8.23529
244 3EYK EYK 8.30325
245 3FXU TSU 8.30325
246 4XTR ADP 8.30325
247 4OAS 2SW 8.33333
248 1N71 COA 8.33333
249 3RY9 1CA 8.4
250 3KJQ B94 8.42105
251 1GHE ACO 8.47458
252 1SR7 MOF 8.49421
253 4OAR 2S0 8.52713
254 5IUY BOG 8.66426
255 4IHQ ADP 8.66426
256 5B25 4QJ 8.66426
257 5CHR 4NC 8.75912
258 4E2J MOF 8.8
259 3GN8 DEX 8.83534
260 5UFS 1TA 8.87097
261 4K7O EKZ 8.92857
262 1M48 FRG 9.02256
263 3E70 GDP 9.02527
264 5EE7 5MV 9.02527
265 2XMI FLC 9.04977
266 1ECM TSA 9.17431
267 1XZ3 ICF 9.1954
268 2Q1H AS4 9.2
269 3IA4 MTX 9.25926
270 5FQK 6NT 9.29368
271 1NHZ 486 9.38628
272 6FAA ADP 9.38628
273 2XAU ADP 9.38628
274 1RV1 IMZ 9.41177
275 1A4R GNH 9.42408
276 2CFC KPC 9.6
277 4XPL ACO 9.81595
278 1MID LAP 9.89011
279 2NUN ADP 10.1083
280 3SHZ 5CO 10.1083
281 1M2Z DEX 10.1167
282 1M2Z BOG 10.1167
283 4P6X HCY 10.1961
284 5KAU RHQ 10.303
285 2Y69 CHD 10.3093
286 4P6W MOF 10.3175
287 3GKJ HC3 10.3448
288 4WN5 MVC 10.4348
289 1XP8 AGS 10.4693
290 5K0S 0OU 10.4693
291 5OCA 9QZ 10.5991
292 4OGQ SQD 10.6145
293 4OGQ UMQ 10.6145
294 4OGQ 2WD 10.6145
295 4OGQ 7PH 10.6145
296 5UC1 486 10.8108
297 4LO2 GAL BGC 10.8844
298 2WPX ACO 10.9145
299 4DR9 BB2 10.9375
300 4XU6 TDA 10.9524
301 3BKR PLM 11.1111
302 4URX FK1 11.3514
303 5MWE TCE 11.4286
304 2O1V ADP 11.5523
305 3TKY SAH 11.5523
306 4V1F BQ1 11.6279
307 5K7H IVC 11.6883
308 5U9J GER 11.8343
309 2BJ4 OHT 11.9048
310 1XPJ TLA 11.9048
311 5UEX 89D 11.9266
312 4LSJ LSJ 12.0155
313 3RMK BML 12.0482
314 3W54 RNB 12.2744
315 4IBF 1D5 12.4031
316 2CNT COA 12.5
317 6BVK EAV 12.5749
318 4GCZ FMN 12.9964
319 5AAV GW5 13.0952
320 3V49 PK0 13.1579
321 2QE4 JJ3 13.3065
322 5OKL PAM 13.3574
323 5Z84 CHD 13.5593
324 5W97 CHD 13.5593
325 5ZCO CHD 13.5593
326 5ZCO PEK 13.5593
327 5Z84 PEK 13.5593
328 2DYR TGL 13.5593
329 2DYS TGL 13.5593
330 2D5X L35 14.1844
331 3L9R L9Q 14.2857
332 5URY PAM 14.3836
333 1XVB 3BR 14.4404
334 3KP6 SAL 14.5695
335 5KK4 44E 14.5833
336 1J78 OLA 16.9675
337 4F4S EFO 17.1053
338 2ZQO NGA 17.6923
339 5C9J DAO 19.1919
340 1LOJ URI 19.5402
341 3ZIA ADP 22.9508
342 1ID0 ANP 23.0263
343 3GYT DL4 24.1803
344 1YOK P6L 25
345 1YUC EPH 25.098
346 5L7G 6QE 25.6318
347 4UDB CV7 26.1029
348 1G2N EPH 28.7879
349 1HG4 LPP 29.3907
350 1NRL SRL 32
351 3JZB 4HY 32.5843
352 1N46 PFA 33.3333
353 2O4J VD4 33.574
354 2E2R 2OH 34.0164
355 4Q0A 4OA 34.296
356 3VRV YSD 34.3173
357 5XPL 8C9 34.3173
358 6FX0 E9T 35.0181
359 2R40 20E 35.3383
360 2R40 EPH 35.3383
361 3KPE TM3 35.8974
362 1DB1 VDX 35.9073
363 2LBD REA 36.3296
364 5X8Q 82R 36.4341
365 3FS1 MYR 36.9565
366 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 36.9565
367 1N83 CLR 37.037
368 3OKI OKI 37.3391
369 5APK 76E 37.3585
370 5HYR EST 38.4615
371 5WGQ EST 38.4615
372 5DXE EST 38.4615
373 5DX3 EST 38.4615
374 5DXG EST 38.4615
375 5NTW 98N 38.5214
376 5K13 6Q7 39.0244
377 4S15 4D8 39.0625
378 3KFC 61X 39.1304
379 3FAL LO2 39.8496
380 3FAL REA 39.8496
381 5IXK 6EW 39.9123
382 1N4H REA 40
383 5E7V M7E 40
384 5NNT DPV 40.5405
385 3L0E G58 41.1067
386 1DKF OLA 41.2017
387 1DKF BMS 41.2017
388 1FCZ 156 41.2766
389 1NQ7 ARL 41.8033
390 3OLL EST 42.1053
391 1PZL MYR 42.8571
392 6A5Y 9CR 43.75
393 6A5Y 9R0 43.75
394 4MGA 27L 46.1538
395 4MGD 27N 46.1538
396 4TUZ 36J 46.1538
397 4MG8 27J 46.1538
398 2YJD YJD 46.1538
399 2QA8 GEN 46.1538
400 4TV1 36M 46.1538
401 4MGB XDH 46.1538
402 4MG7 27H 46.1538
403 4MG9 27K 46.1538
404 2QZO KN1 46.1538
405 4POJ 2VP 46.1538
406 5LGA 6VH 46.1538
407 5NI5 8YB 46.6667
408 3KMZ EQO 47.3684
409 1XAP TTB 49.8127
410 6ESN BWE 50
Pocket No.: 2; Query (leader) PDB : 3KDU; Ligand: NKS; Similar sites found with APoc: 127
This union binding pocket(no: 2) in the query (biounit: 3kdu.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 2PR5 FMN None
2 2YLD CMO None
3 6C74 PC None
4 5Y02 MXN None
5 1BWO LPC None
6 5JOG 6LT 1.16732
7 4PXE GLV 1.44404
8 3B12 FAH 1.80505
9 3X01 AMP 1.80505
10 4U8P UDP 1.80505
11 6B21 C9V 2.16606
12 4OB6 S2T 2.16606
13 3W5N RAM 2.16606
14 6CB2 OLC 2.16606
15 1KDK DHT 2.25989
16 1LPD ADE 2.3622
17 3VX3 ADP 2.41935
18 5VRH OLB 2.52708
19 2BP1 FLC 2.52708
20 1GVE CIT 2.52708
21 5X20 AOT 2.52708
22 4YJ1 ADP 2.52708
23 5CKS GAL 2.52708
24 2DHC DCE 2.52708
25 5Y3N 8MF 2.52708
26 4HIA FMN 2.84091
27 1ZED PNP 2.88809
28 4COL DTP 2.88809
29 4YUS FMN 2.88809
30 1NF8 BOG 2.89855
31 5XJ7 87O 2.98507
32 4PYA 2X3 3.10559
33 3GD8 GOL 3.13901
34 3ZLR X0B 3.16456
35 4KCF AKM 3.2491
36 5TVI O8N 3.26087
37 3RZ3 U94 3.27869
38 3E3U NVC 3.5533
39 3TDC 0EU 3.61011
40 1GNI OLA 3.61011
41 3QCP FAD 3.61011
42 2GMH UQ5 3.61011
43 4O4Z N2O 3.8961
44 5FII PHE 3.92157
45 3R9V DXC 3.97112
46 3GBE NOJ 3.97112
47 1AUA BOG 3.97112
48 1TMX HGX 3.97112
49 2OWZ CIT 4.33213
50 1W5T ADP 4.33213
51 3G58 988 4.33213
52 3G4G D71 4.33213
53 6F3G CJN 4.33213
54 5EXA 5SO 4.34783
55 5M36 9SZ 4.36681
56 4ZRB COA 4.37956
57 1POC GEL 4.47761
58 2GBB CIT 4.48718
59 3CHT 4NB 4.69314
60 3LXI CAM 4.69314
61 1GZ4 FUM 4.69314
62 5DJU FMN 4.91803
63 4U00 ADP 4.91803
64 4QC6 30N 5.02793
65 5C1M OLC 5.05415
66 2BO4 FLC 5.05415
67 5C1M 4VO 5.05415
68 3UNG ADP 5.19481
69 4NTO 1PW 5.31401
70 1G27 BB1 5.35714
71 1N8V BDD 5.35714
72 6GK6 MYR 5.41516
73 2IYG FMN 5.64516
74 2XN5 FUN 5.77617
75 2W90 6PG 5.77617
76 2XCU C5P 5.77617
77 3NHB ADP 5.88235
78 3SQP 3J8 6.13718
79 4UHL VFV 6.13718
80 1JJ7 ADP 6.15385
81 4R2I ANP 6.19048
82 3G5N PB2 6.4982
83 2D2F ADP 6.8
84 4WGF HX2 6.82927
85 3T50 FMN 6.85921
86 2WCJ M21 7.0922
87 1XMY ROL 7.22022
88 3ETG GWD 7.22022
89 4XB4 45D 7.23684
90 4NB5 2JT 7.60234
91 4XCP PLM 7.64706
92 3P5P A3C 7.94224
93 2CB8 MYA 8.04598
94 3BPX SAL 8.10811
95 5FIT AP2 8.16327
96 1NU4 MLA 8.24742
97 3N7S 3N7 8.33333
98 1G7C 5GP 8.51064
99 5N26 CPT 8.79121
100 1D1G MTX 9.52381
101 5OVV ACE ILE GLU SER THR GLU ILE 9.7561
102 2GJ3 FAD 10
103 4YSX E23 10.1083
104 4YSX EPH 10.1083
105 4OGQ 1O2 10.6145
106 6BXO SAH 10.8303
107 5AIP 4HP 10.9589
108 5NM7 GLY 11.2782
109 6GBV FMN 11.6438
110 2VWA PTY 11.8812
111 2UW1 GVM 12.2744
112 6D5L FW7 12.5749
113 6BVM EBV 12.5749
114 4FLP JQ1 12.605
115 6FS0 E4W 13.0233
116 5DJT FMN 13.1148
117 4MA7 P2Z 13.1579
118 4MIX UD1 13.3574
119 2ALG DAO 16.3043
120 3QUG GIX 16.6667
121 5WL1 D3D 19.1919
122 5WL1 CUY 19.1919
123 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 25.6318
124 5UNJ RJW 26.1224
125 1ZDU P3A 26.1224
126 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 34.296
127 5NTP 98E 40.3361
Pocket No.: 3; Query (leader) PDB : 3KDU; Ligand: NKS; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3KDU; Ligand: NKS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3kdu.bio3) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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