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Receptor
PDB id Resolution Class Description Source Keywords
1CVU 2.4 Å EC: 1.14.99.1 CRYSTAL STRUCTURE OF ARACHIDONIC ACID BOUND TO THE CYCLOOXYG ACTIVE SITE OF COX-2 MUS MUSCULUS COX-2 CYCLOOXYGENASE PROSTAGLANDIN ARACHIDONATE ENDOPEROOXIDOREDUCTASE-PEPTIDE COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO THE STEREOCHEMISTRY OF THE CYCLOOXYGENASE REACTION. NATURE V. 405 97 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACD A:701;
B:2701;
Valid;
Valid;
none;
none;
submit data
304.467 C20 H32 O2 CCCCC...
BOG A:702;
A:703;
A:704;
B:2702;
B:2704;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
292.369 C14 H28 O6 CCCCC...
NAG A:681;
B:2681;
Invalid;
Invalid;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG A:661;
B:2661;
Part of Protein;
Part of Protein;
none;
none;
submit data
408.404 n/a O=C(N...
NAG NAG MAN MAN A:671;
B:2671;
Part of Protein;
Part of Protein;
none;
none;
submit data n/a n/a n/a n/a
THR LYS THR ALA THR ILE ASN ALA SER F:2595;
Valid;
none;
submit data
907.013 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3LN0 2.2 Å EC: 1.14.99.1 STRUCTURE OF COMPOUND 5C-S BOUND AT THE ACTIVE SITE OF COX-2 MUS MUSCULUS COX2 COX-2 PGH2S-2 CYCLOOXYGENASE-2 DIOXYGENASE DISULFIENDOPLASMIC RETICULUM FATTY ACID BIOSYNTHESIS GLYCOPROTEIIRON LIPID SYNTHESIS MEMBRANE METAL-BINDING MICROSOME OXIDOREDUCTASE PEROXIDASE PHOSPHOPROTEIN PROSTAGLANDIN BIOSYNTHESIS
Ref.: THE NOVEL BENZOPYRAN CLASS OF SELECTIVE CYCLOOXYGEN INHIBITORS. PART 2: THE SECOND CLINICAL CANDIDATE H SHORTER AND FAVORABLE HUMAN HALF-LIFE. BIOORG.MED.CHEM.LETT. V. 20 7159 2010
Members (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3KRK - AKR C3 H4 O2 C=CC(=O)O
2 3OLT - ACD C20 H32 O2 CCCCCC=C/C....
3 3NTG ic50 = 0.028 uM D72 C15 H13 Cl2 F3 O4 CC(C)COc1c....
4 3NT1 ic50 = 0.9 uM NPS C14 H14 O3 C[C@@H](c1....
5 4M11 ic50 = 150 nM MXM C14 H13 N3 O4 S2 Cc1cnc(s1)....
6 3PGH - FLP C15 H13 F O2 C[C@@H](c1....
7 1CVU - THR LYS THR ALA THR ILE ASN ALA SER n/a n/a
8 3MDL - 1AG C23 H38 O4 CCCCC/C=CC....
9 3Q7D ic50 = 430 nM NPX C14 H14 O3 C[C@H](c1c....
10 4Z0L ic50 = 0.051 uM N1B C16 H14 B9 N O4 B123B45B16....
11 3HS5 - AKR C3 H4 O2 C=CC(=O)O
12 3TZI - ACD C20 H32 O2 CCCCCC=C/C....
13 3LN0 ic50 = 0.01 uM 52B C11 H5 Cl2 F3 O3 c1c(cc(c2c....
14 3QH0 - PLM C16 H32 O2 CCCCCCCCCC....
15 3OLU - 1AG C23 H38 O4 CCCCC/C=CC....
16 4M10 - ICD C14 H13 N3 O5 S Cc1cc(no1)....
17 4OTJ ic50 = 0.29 uM IXP C49 H50 Cl N3 O13 Cc1c(c2cc(....
18 5W58 ic50 = 39 nM FF8 C22 H26 F N O4 CCCCCCNC(=....
19 4OTY ic50 = 0.04 uM LUR C15 H13 Cl F N O2 Cc1ccc(c(c....
20 3NTB ic50 = 0.67 uM T1N C14 H14 O2 S C[C@@H](c1....
21 4PH9 - IBP C13 H18 O2 CC(C)Cc1cc....
22 4E1G - LNL C18 H30 O2 CCC=CCC=CC....
23 4RUT Ki = 250 uM LM8 C21 H34 O2 CCCCC/C=C[....
24 3HS6 - EPA C20 H30 O2 CCC=C/CC=C....
25 3LN1 - CEL C17 H14 F3 N3 O2 S Cc1ccc(cc1....
70% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3KRK - AKR C3 H4 O2 C=CC(=O)O
2 3OLT - ACD C20 H32 O2 CCCCCC=C/C....
3 3NTG ic50 = 0.028 uM D72 C15 H13 Cl2 F3 O4 CC(C)COc1c....
4 3NT1 ic50 = 0.9 uM NPS C14 H14 O3 C[C@@H](c1....
5 4M11 ic50 = 150 nM MXM C14 H13 N3 O4 S2 Cc1cnc(s1)....
6 3PGH - FLP C15 H13 F O2 C[C@@H](c1....
7 1CVU - THR LYS THR ALA THR ILE ASN ALA SER n/a n/a
8 3MDL - 1AG C23 H38 O4 CCCCC/C=CC....
9 3Q7D ic50 = 430 nM NPX C14 H14 O3 C[C@H](c1c....
10 4Z0L ic50 = 0.051 uM N1B C16 H14 B9 N O4 B123B45B16....
11 3HS5 - AKR C3 H4 O2 C=CC(=O)O
12 3TZI - ACD C20 H32 O2 CCCCCC=C/C....
13 3LN0 ic50 = 0.01 uM 52B C11 H5 Cl2 F3 O3 c1c(cc(c2c....
14 3QH0 - PLM C16 H32 O2 CCCCCCCCCC....
15 3OLU - 1AG C23 H38 O4 CCCCC/C=CC....
16 4M10 - ICD C14 H13 N3 O5 S Cc1cc(no1)....
17 4OTJ ic50 = 0.29 uM IXP C49 H50 Cl N3 O13 Cc1c(c2cc(....
18 5W58 ic50 = 39 nM FF8 C22 H26 F N O4 CCCCCCNC(=....
19 4OTY ic50 = 0.04 uM LUR C15 H13 Cl F N O2 Cc1ccc(c(c....
20 3NTB ic50 = 0.67 uM T1N C14 H14 O2 S C[C@@H](c1....
21 4PH9 - IBP C13 H18 O2 CC(C)Cc1cc....
22 4E1G - LNL C18 H30 O2 CCC=CCC=CC....
23 4RUT Ki = 250 uM LM8 C21 H34 O2 CCCCC/C=C[....
24 3HS6 - EPA C20 H30 O2 CCC=C/CC=C....
25 3LN1 - CEL C17 H14 F3 N3 O2 S Cc1ccc(cc1....
26 1Q4G - BFL C15 H14 O2 C[C@@H](c1....
27 2AYL - FLP C15 H13 F O2 C[C@@H](c1....
28 4O1Z ic50 = 990 nM MXM C14 H13 N3 O4 S2 Cc1cnc(s1)....
29 5IKQ - JMS C14 H11 Cl2 N O2 Cc1ccc(c(c....
30 5IKR - ID8 C15 H15 N O2 Cc1cccc(c1....
31 5IKT - TLF C14 H12 Cl N O2 Cc1c(cccc1....
50% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3KRK - AKR C3 H4 O2 C=CC(=O)O
2 3OLT - ACD C20 H32 O2 CCCCCC=C/C....
3 3NTG ic50 = 0.028 uM D72 C15 H13 Cl2 F3 O4 CC(C)COc1c....
4 3NT1 ic50 = 0.9 uM NPS C14 H14 O3 C[C@@H](c1....
5 4M11 ic50 = 150 nM MXM C14 H13 N3 O4 S2 Cc1cnc(s1)....
6 3PGH - FLP C15 H13 F O2 C[C@@H](c1....
7 1CVU - THR LYS THR ALA THR ILE ASN ALA SER n/a n/a
8 3MDL - 1AG C23 H38 O4 CCCCC/C=CC....
9 3Q7D ic50 = 430 nM NPX C14 H14 O3 C[C@H](c1c....
10 4Z0L ic50 = 0.051 uM N1B C16 H14 B9 N O4 B123B45B16....
11 3HS5 - AKR C3 H4 O2 C=CC(=O)O
12 3TZI - ACD C20 H32 O2 CCCCCC=C/C....
13 3LN0 ic50 = 0.01 uM 52B C11 H5 Cl2 F3 O3 c1c(cc(c2c....
14 3QH0 - PLM C16 H32 O2 CCCCCCCCCC....
15 3OLU - 1AG C23 H38 O4 CCCCC/C=CC....
16 4M10 - ICD C14 H13 N3 O5 S Cc1cc(no1)....
17 4OTJ ic50 = 0.29 uM IXP C49 H50 Cl N3 O13 Cc1c(c2cc(....
18 5W58 ic50 = 39 nM FF8 C22 H26 F N O4 CCCCCCNC(=....
19 4OTY ic50 = 0.04 uM LUR C15 H13 Cl F N O2 Cc1ccc(c(c....
20 3NTB ic50 = 0.67 uM T1N C14 H14 O2 S C[C@@H](c1....
21 4PH9 - IBP C13 H18 O2 CC(C)Cc1cc....
22 4E1G - LNL C18 H30 O2 CCC=CCC=CC....
23 4RUT Ki = 250 uM LM8 C21 H34 O2 CCCCC/C=C[....
24 3HS6 - EPA C20 H30 O2 CCC=C/CC=C....
25 3LN1 - CEL C17 H14 F3 N3 O2 S Cc1ccc(cc1....
26 1Q4G - BFL C15 H14 O2 C[C@@H](c1....
27 2AYL - FLP C15 H13 F O2 C[C@@H](c1....
28 4O1Z ic50 = 990 nM MXM C14 H13 N3 O4 S2 Cc1cnc(s1)....
29 5IKQ - JMS C14 H11 Cl2 N O2 Cc1ccc(c(c....
30 5IKR - ID8 C15 H15 N O2 Cc1cccc(c1....
31 5IKT - TLF C14 H12 Cl N O2 Cc1c(cccc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACD; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 ACD 1 1
2 EPA 0.725 0.869565
3 EIC 0.714286 1
4 LM8 0.68 0.958333
5 OCR 0.584906 0.884615
6 LNL 0.574468 0.913043
7 1AG 0.54717 0.647059
8 EAH 0.491525 0.884615
9 OLA 0.488889 0.956522
10 PAM 0.488889 0.956522
11 NER 0.488889 0.956522
12 VCA 0.488889 0.956522
13 ELA 0.488889 0.956522
14 MYZ 0.466667 0.913043
15 HXA 0.466667 0.782609
16 DJ3 0.460317 0.741935
17 ODD 0.458333 1
18 PTG 0.411765 0.69697
19 6NA 0.410256 0.826087
20 LEA 0.405405 0.73913
21 SHV 0.4 0.869565
Ligand no: 2; Ligand: THR LYS THR ALA THR ILE ASN ALA SER; Similar ligands found: 53
No: Ligand ECFP6 Tc MDL keys Tc
1 THR LYS THR ALA THR ILE ASN ALA SER 1 1
2 SER ALA LYS ILE ASP ASN LEU ASP 0.525862 0.94
3 LEU THR THR LYS LEU THR ASN THR ASN ILE 0.504587 0.94
4 ALA THR LYS ILE ASP ASN LEU ASP 0.504348 0.94
5 VAL THR THR ASP ILE GLN VAL LYS VAL 0.495652 0.938776
6 SER LEU ALA ASN THR VAL ALA THR LEU 0.495413 0.857143
7 THR ILE THR SER 0.494382 0.875
8 THR PHE LYS LYS THR ASN 0.490909 0.865385
9 SER LEU LYS ILE ASP ASN LEU ASP 0.482759 0.94
10 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.478992 0.921569
11 LYS ARG GLU ALA ILE VAL LYS ALA ASP GLU 0.478261 0.82
12 SER ASP LYS ILE ASP ASN LEU ASP 0.474138 0.94
13 ALA LEU LYS ILE ASP ASN LEU ASP 0.473684 0.88
14 ALA LYS ALA ILE ALA 0.465347 0.770833
15 ALA ASP LYS ILE ASP ASN LEU ASP 0.464912 0.88
16 GLY ILE ILE ASN THR LEU 0.460784 0.897959
17 SER LEU TYR ASN THR ILE ALA THR LEU 0.459677 0.8
18 SER LEU LYS ILE ASP ASN GLU ASP 0.459016 0.94
19 ASP LEU LYS ILE ASP ASN LEU ASP 0.452991 0.88
20 SER LEU LYS ILE ASP ASN MET ASP 0.448 0.87037
21 ALA ARG THR LYS GLN THR ALA ARG LYS SER 0.441176 0.875
22 ASP GLU VAL THR SER THR THR SER SER SER 0.44 0.795918
23 ALA LEU LYS ILE ASP ASN MET ASP 0.439024 0.814815
24 LEU LYS THR LYS LEU LEU 0.438095 0.86
25 ALA SER ASN GLU ASN ALA GLU THR MET 0.435897 0.849057
26 SER ILE ILE ASN PHE GLU LYS LEU 0.434109 0.903846
27 GLY THR LEU SER ASN ARG ALA SER LYS LEU 0.427184 0.877551
28 LYS ALA VAL PHE ASN PHE ALA THR MET 0.424242 0.793103
29 SER ARG LYS ILE ASP ASN LEU ASP 0.423077 0.824561
30 ILE LYS LEU GLU THR LYS LYS THR LYS LEU 0.420561 0.901961
31 CYS THR PHE LYS THR LYS THR ASN 0.420168 0.849057
32 ASP GLU LEU GLU ILE LYS ALA TYR 0.419847 0.767857
33 LYS THR LYS LEU LEU 0.419048 0.86
34 SER LEU PHE ASN THR VAL ALA THR LEU 0.417323 0.807692
35 LYS ILE LYS 0.416667 0.795918
36 GLU ASN ASP LYS TRP ALA SER 0.414815 0.745763
37 THR LYS CYS VAL VAL MET 0.414414 0.830189
38 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.414062 0.692308
39 ALA ARG LYS ILE ASP ASN LEU ASP 0.414062 0.77193
40 ILE LEU ALA LYS PHE LEU HIS THR LEU 0.413043 0.737705
41 SER HIS LYS ILE ASP ASN LEU ASP 0.411765 0.79661
42 LYS ALA THR LYS MLY 0.41 0.754386
43 THR LYS ASN TYR LYS GLN THR SER VAL 0.409091 0.821429
44 SER LEU LYS LEU MET THR THR VAL 0.408696 0.849057
45 SER LEU TYR ASN THR VAL ALA THR LEU 0.40625 0.763636
46 ALA SER ASN SER ILE ALA SER GLY 0.405405 0.877551
47 LYS SER ALA TPO THR THR VAL MET ASN PRO 0.405172 0.754386
48 GLU ILE ILE ASN PHE GLU LYS LEU 0.40458 0.811321
49 LYS ALA LEU TYR ASN PHE ALA THR MET 0.404255 0.754098
50 LYS ALA VAL TYR ASN LEU ALA THR MET 0.402878 0.779661
51 LYS ALA VAL TYR ASN PHE ALA THR MET 0.4 0.754098
52 ALA ILE PHE GLN SER SER MET THR LYS 0.4 0.839286
53 SER LEU PHE ASN THR ILE ALA VAL LEU 0.4 0.826923
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3LN0; Ligand: 52B; Similar sites found with APoc: 215
This union binding pocket(no: 1) in the query (biounit: 3ln0.bio2) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 5NNT DPV None
2 5CX6 CDP 1.1925
3 5OKL PAM 1.19454
4 5N7O 69Y 1.35747
5 5OSW DIU 1.37221
6 3B99 U51 1.47368
7 2H7C SIA 1.47601
8 4X8D AVI 1.566
9 1SJD NPG 1.63043
10 4ARU TLA 1.69492
11 1JNQ EGT 1.70358
12 6CB2 OLC 1.70648
13 2GMH UQ5 1.71233
14 2RH1 CLR 1.8
15 4M51 BEZ 1.87354
16 4GYS MLI 1.87394
17 4IA6 EIC 1.87394
18 3HYW DCQ 2.09302
19 2BHW NEX 2.15517
20 3EE4 MYR 2.16718
21 2O1V ADP 2.21465
22 2HHP FLC 2.26415
23 3RMK BML 2.28758
24 1ZPD CIT 2.28873
25 5VRH PLM 2.29885
26 6BR8 PGV 2.38095
27 6BR8 6OU 2.38095
28 4TV1 36M 2.39044
29 2HJ3 FAD 2.4
30 1J78 VDY 2.40175
31 1J78 OLA 2.40175
32 4NKW PLO 2.42915
33 5X3R 7Y3 2.43902
34 4DXJ 0M9 2.48619
35 3JQM GTP 2.54777
36 5EY0 GTP 2.55474
37 3O01 DXC 2.5974
38 2Q8G AZX 2.7027
39 6B21 C9V 2.70936
40 1GXO ADA ADA ADA 2.71084
41 1I0B PEL 2.71084
42 1T3D CYS 2.76817
43 3WMX THR 2.7933
44 3SP6 IL2 2.80702
45 2BCG GER 2.91262
46 4AQL TXC 2.94118
47 5CXI 5TW 2.95567
48 3KO0 TFP 2.9703
49 5CDH TLA 2.97619
50 1M3U KPL 3.0303
51 1QCI ADE 3.05344
52 5TPC GAL SIA NGA GAL SIA 3.05882
53 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 3.06122
54 6BR9 PGV 3.06407
55 3GFZ FMN 3.1477
56 5FH7 5XL 3.22581
57 5OLK DTP 3.25581
58 3UXM 0DN 3.31754
59 3HP9 CF1 3.3195
60 4XRZ SI6 3.34029
61 3P0K FAD 3.38346
62 5K52 OCD 3.39623
63 3ROE THM 3.39623
64 5MBC FMN 3.39943
65 6BMM OLB 3.41297
66 4M3P HCS 3.44828
67 2HFP NSI 3.5461
68 3SE5 ANP 3.65854
69 5TWO 7MV 3.67647
70 2PRG BRL 3.69004
71 3TDC 0EU 3.74787
72 3SQP 3J8 3.76569
73 1HSR BHO 3.77907
74 2VAT COA 3.82883
75 1KZL CRM 3.84615
76 5V3Y 5V8 3.84615
77 4O4Z N2O 3.8961
78 2YDW WSH 3.92157
79 5EEH P9P 3.98936
80 3OGN 3OG 4.03226
81 4ZGM 32M 4.09836
82 3K3G MMU 4.11765
83 4AG9 COA 4.24242
84 6EYT NDG 4.28135
85 4G6I RS3 4.28571
86 4UBS DIF 4.3257
87 5X80 SAL 4.375
88 2FDW D3G 4.41176
89 1A05 IPM 4.46927
90 3FU7 3DM 4.47227
91 3AQT RCO 4.4898
92 3E3U NVC 4.56853
93 3E70 GDP 4.57317
94 2WG9 OCA 4.61538
95 3ZUY TCH 4.64396
96 3OQJ 3CX 4.66926
97 4V3I ASP LEU THR ARG PRO 4.66926
98 2GWH PCI 4.69799
99 6CAY ERG 4.73373
100 1NF8 BOG 4.83092
101 4WGF HX2 4.87805
102 2E9L PLM 4.90405
103 1YC4 43P 4.92424
104 5X8Q 82R 5.03876
105 5LWY OLB 5.04202
106 2WW2 SWA 5.11073
107 1TV5 N8E 5.19187
108 4G86 BNT 5.28169
109 5K53 STE 5.34351
110 4DW4 U5P 5.38922
111 1UAS GLA 5.52486
112 1S17 GNR 5.55556
113 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 5.62914
114 5ICK FEZ 5.67686
115 5W7B MYR 5.6872
116 5MB4 NAG 5.73566
117 4OIV XX9 5.75221
118 1Y4Z PCI 5.77778
119 5CHR 4NC 5.83942
120 3PEV IHP 5.85106
121 4EKQ NPO 5.88235
122 2Z9I GLY ALA THR VAL 6.17284
123 3TL1 JRO 6.28931
124 5OCA 9QZ 6.30252
125 5AZC PGT 6.33333
126 1BW9 PPY 6.46067
127 4WX0 HXD 6.46388
128 3UW4 MAA CHG PRO 0DQ 6.52174
129 5Y02 HBX 6.54206
130 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 6.66667
131 4RC8 STE 6.75676
132 1UI0 URA 6.82927
133 4I67 G G G RPC 6.89655
134 4URN NOV 7.11111
135 1ID0 ANP 7.23684
136 5XNA SHV 7.24638
137 3KP6 SAL 7.28477
138 1POC GEL 7.46269
139 5U83 ZN8 7.54717
140 4RYV ZEA 7.74194
141 4BNU 9KQ 7.80669
142 2ZJ5 ADP 7.83646
143 2YLD CMO 7.87402
144 3PXP MYR 7.87671
145 1RL4 BL5 7.97872
146 4URS C2E 7.97872
147 2WOR 2AN 8
148 2VL8 CTS 8.05861
149 2VL8 UDP 8.05861
150 2IYG FMN 8.06452
151 4YSX E23 8.17717
152 4YSX EPH 8.17717
153 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 8.26087
154 1YRX FMN 8.26446
155 1XZ3 ICF 8.62069
156 6BJO DUY 8.8
157 3W54 RNB 8.81459
158 4XCP PLM 8.82353
159 6D59 FVJ 8.98204
160 6BVL EBY 8.98204
161 6D5G FVD 8.98204
162 6D5J FV4 8.98204
163 6D5M FW4 8.98204
164 6D5L FW7 8.98204
165 1UBY DMA 8.99183
166 5C9J DAO 9.09091
167 5C9J STE 9.09091
168 2HFN FMN 9.15033
169 1NU4 MLA 9.27835
170 5NM7 GLY 9.3985
171 2D5X L35 9.58904
172 2VWA PTY 9.90099
173 2UW1 GVM 10.0592
174 2QCX PF1 10.2662
175 3R9V DXC 10.4895
176 5LX9 OLB 10.5634
177 2I74 MAN MAN MAN MAN 10.582
178 1XX4 BAM 10.728
179 2CFC KPC 10.8
180 5C1M CLR 10.8108
181 5C1M OLC 10.8108
182 1R6N 434 10.9005
183 2CB8 MYA 11.4943
184 5YZC 95C 11.7021
185 1X0P FAD 11.8881
186 2YFB SIN 12.0155
187 1ONI BEZ 12.3188
188 1X8D RNS 12.5
189 1RV1 IMZ 12.9412
190 2ALG DAO 13.0435
191 4F4S EFO 13.1579
192 2Z77 NCA 14.3885
193 5V03 658 16.1074
194 2UYP PPI 16.2791
195 2UYN 2KT 16.2791
196 3RV5 DXC 16.8539
197 3NJQ NJQ 17.0984
198 4OGQ 7PH 18.9189
199 1XW6 GSH 19.7248
200 1UO5 PIH 20.5882
201 4V1F BQ1 24.4186
202 5W97 CHD 24.7706
203 5Z84 CHD 24.7706
204 5Z84 PGV 24.7706
205 5ZCO CHD 24.7706
206 3KPE TM3 25.641
207 2Q4V ACO 25.8824
208 3U5S FAD 26.9841
209 2QQD AG2 28.3019
210 2QQC AG2 28.3019
211 1MT1 AG2 28.8462
212 1N13 AG2 28.8462
213 5M37 9SZ 30
214 4KVL PLM 30.3237
215 5M36 9SZ 44.7368
Pocket No.: 2; Query (leader) PDB : 3LN0; Ligand: 52B; Similar sites found with APoc: 56
This union binding pocket(no: 2) in the query (biounit: 3ln0.bio2) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 1H16 PYR 1.53322
2 5U97 PIT 1.90114
3 5EE7 5MV 1.99115
4 3ISN EDM 2.10773
5 6CS8 F9Y 2.31023
6 1XMY ROL 2.51256
7 6MFL OPV 2.5974
8 3G58 988 2.62467
9 1AUA BOG 2.7027
10 2HU5 GLY PHE 2.74914
11 3ZDS HMQ 2.77136
12 2BYC FMN 2.91971
13 4RQL SNE 2.94118
14 5Y79 3PG 3.03951
15 6BR9 6OU 3.06407
16 5L2R MLA 3.06644
17 5B25 4QJ 3.25444
18 1NRL SRL 3.48101
19 5A86 D7E 3.50318
20 2EA1 GPG 3.67347
21 2CIX CEJ 3.67893
22 1M48 FRG 3.7594
23 5N26 CPT 3.84615
24 4RW3 PLM 3.97351
25 3VSV XYP 4.08859
26 3GQT UFO 4.26065
27 5ERM 210 4.40771
28 5J32 IPM 4.4665
29 3ZPG 5GP 5.49738
30 2POC UD1 5.99455
31 6BYM HC3 6.40394
32 5Y02 MXN 6.54206
33 3WFD AXO 6.57277
34 6FS0 E4W 6.88073
35 2CBO TH2 6.95652
36 3FS1 MYR 8.26087
37 2JC9 ADN 8.28829
38 3N7S 3N7 8.33333
39 4DR9 BB2 8.33333
40 3X01 AMP 8.6514
41 6BVK EAV 8.98204
42 6BVJ EAS 8.98204
43 6BVI EC4 8.98204
44 3WDX BGC BGC BGC 9.0604
45 1ZZ7 S0H 9.59596
46 2XRH NIO 10
47 3CYI ATP 10
48 1T0S BML 10.4651
49 5C1M 4VO 10.8108
50 1MID LAP 13.1868
51 4N7C AEF 14.2045
52 1N8V BDD 14.2857
53 5MWE TCE 14.8148
54 5TVI MYR 15.2174
55 2Y69 CHD 18.9189
56 4OGQ 1O2 18.9189
Pocket No.: 3; Query (leader) PDB : 3LN0; Ligand: 52B; Similar sites found with APoc: 90
This union binding pocket(no: 3) in the query (biounit: 3ln0.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
1 4OKD GLC GLC GLC 1.02215
2 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 1.14723
3 5A7Y SAH 1.60256
4 3B6C SDN 1.7094
5 5GOP SUC 1.73536
6 2RH1 CAU 1.8
7 5HSS 64Z 1.88679
8 1GNI OLA 2.05128
9 5DXE EST 2.29885
10 2UXI G50 2.38095
11 2BIF SIN 2.55864
12 3HR1 PF9 2.63158
13 1IXE CIT 2.65252
14 2WPX ACO 2.65487
15 4L77 CNL 2.76382
16 5HGZ ACO 2.88066
17 4WQ2 3SU 2.89017
18 1JGS SAL 2.89855
19 5WS9 ATP 2.94737
20 4GBD MCF 3.27511
21 5MOB A8S 3.44828
22 2P4S DIH 3.48525
23 1M2Z BOG 3.50195
24 3T03 3T0 3.52113
25 5CQG 55C 3.57751
26 3LN9 FLC 3.59712
27 1VR0 3SL 3.64372
28 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 3.76569
29 4RW3 SHV 3.97351
30 5U9J GER 4.14201
31 2GJ3 FAD 4.16667
32 1TIQ COA 4.44444
33 5V13 JH3 4.51389
34 6AP6 TLF 4.83271
35 5KAU RHQ 4.84848
36 6MDE MEV 4.9505
37 4UA3 COA 5.15464
38 1GVE CIT 5.19878
39 2Q4X HMH 5.42986
40 1IXI 2HP 5.60748
41 2QX0 APC 5.66038
42 2VDY HCY 5.89812
43 1DKF BMS 5.95745
44 2OZ5 7XY 6.08108
45 5WGD EST 6.13027
46 5WGQ EST 6.13027
47 5HYR EST 6.20155
48 2QZO KN1 6.20155
49 4MGA 27L 6.27451
50 3UUD EST 6.3745
51 5WIU AQD 6.3981
52 4OKE AMP 6.54762
53 3BPX SAL 6.75676
54 3RY9 1CA 6.8
55 4LWU 20U 7.05882
56 1GHE ACO 7.34463
57 2BJ4 OHT 7.53968
58 1XVB 3BR 7.64706
59 4IBF 1D5 7.75194
60 3B96 MYA 7.83646
61 3V49 PK0 8.27068
62 4K10 NI9 8.28729
63 1VG0 GER 8.69565
64 5TDU PCR 8.73786
65 1G27 BB1 8.92857
66 1HBK MYR 8.98876
67 4NB5 2JT 9.35672
68 1VMK GUN 9.38628
69 6B4H IHP 9.58904
70 5XJ7 87O 9.95025
71 5UC4 83S 10
72 1BWO LPC 10
73 6GD6 EVB 10.1852
74 1VLH PNS 10.4046
75 1TMX HGX 11.2628
76 4HBM 0Y7 13.3333
77 1SQL GUN 13.6986
78 3V78 ET 13.9423
79 1AJ8 CIT 14.0162
80 4V2O CLQ 15.8537
81 2FYU FDN 16.0714
82 1DTL BEP 16.1491
83 4OAS 2SW 16.6667
84 4P3H 25G 17.0984
85 5N8V KZZ 17.3913
86 4OAR 2S0 17.8295
87 4OGQ SQD 18.9189
88 4OGQ UMQ 18.9189
89 2DYS TGL 24.7706
90 1N5S ADL 25.8929
Pocket No.: 4; Query (leader) PDB : 3LN0; Ligand: 52B; Similar sites found with APoc: 54
This union binding pocket(no: 4) in the query (biounit: 3ln0.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
1 5OSW AE4 1.37221
2 3SZB I1E 1.49254
3 1Q19 SSC 1.59046
4 5LTJ ADP 1.70358
5 3AHQ FAD 1.72043
6 3B9Q MLI 1.98676
7 3GN8 DEX 2.40964
8 1IUP ALQ 2.48227
9 3ET1 ET1 2.74914
10 1K7L 544 2.77778
11 3FIU POP 2.81124
12 1TO9 HMH 3.07692
13 2XHK AKG 3.15315
14 1NHZ 486 3.21429
15 4WH9 3M8 3.27869
16 3FAL REA 3.38346
17 5C9P FUC 3.41207
18 4IVN BMX 3.59712
19 1LYX PGA 3.62903
20 6BXO SAH 3.66972
21 4U00 ADP 3.68852
22 5JM8 ATP 3.99306
23 4EIL FOL 4.0636
24 3R9C ECL 4.06699
25 5JJU AMP 4.11765
26 2VSL MAA LYS PRO PHE 4.16667
27 1Q8A HCS 4.41696
28 4BQS ADP 4.54545
29 2IGA XX3 4.65753
30 3GWL FAD 4.71698
31 1UNQ 4IP 4.8
32 5B4B LP5 5.24194
33 2F2G HMH 5.42986
34 5URY PAM 5.47945
35 4NTO 1PW 5.7971
36 3AJH BL3 6.04839
37 2AZC 3TL 6.06061
38 3GWN FAD 6.14035
39 6F6E PLM 6.32911
40 4XTR ADP 6.77966
41 3IX9 MTX 6.84211
42 1JR8 FAD 7.69231
43 2OBM ADP 8.64553
44 3BM1 FMN 8.74317
45 1OQC FAD 8.8
46 6D5H FV7 8.98204
47 6D56 FVM 8.98204
48 4LIK CIT 10.9694
49 4JMU 1ML 12.5
50 5TDC NMM ILE PHE SER 13.1579
51 2YJD YJD 14.1667
52 4C1M NIH 23.9829
53 2DYR TGL 24.7706
54 1GXU 2HP 27.4725
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