FAIRMol

Protein structures

Stored receptor structures for the active docking database, including the imported native-ligand interaction fingerprint.

DB fairmolProtein metadata is being read from this database.
Compounds Reverse docking explorer Docking IFP analysis
IDTargetExperimentAtomsResiduesChainsNative ligandNative IFPActions
1 T01
receptor_for_pose_view.pdb
 T01
Report selection_import_t01
 3128 200
LYS:374; LEU:361; GLU:240; VAL:224; ARG:192; PHE:180; ILE:171; PRO:168; ASN:140; SER:132; TYR:126; GLN:119; ASP:108; MET:102; THR:98; GLY:91
 2 ★ Native ligand
Compound 661
Context 1 kept / 11 excluded
21 contacts · 5 H-bonds
A:ALA10;A:ASN65;A:ASP22;A:GLN36;A:GLU31;A:GLY117;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:VAL116;A:VAL9
 Open native pose
Kept: A:NAP201
Excluded: ?:HOH35, ?:HOH46, ?:HOH48, ?:HOH49, ?:HOH5, ?:HOH50, ?:HOH53, ?:HOH54, ?:HOH55, ?:HOH58, ?:HOH71
data/uploads/docking/reports/selection_import_t01/receptor_for_pose_view.pdb
2 T02
receptor_for_pose_view.pdb
 T02
Report selection_import_t02
 3128 200
LYS:374; LEU:361; GLU:240; VAL:224; ARG:192; PHE:180; ILE:171; PRO:168; ASN:140; SER:132; TYR:126; GLN:119; ASP:108; MET:102; THR:98; GLY:91
 2 ★ Native ligand
Compound 661
Context 1 kept / 11 excluded
21 contacts · 5 H-bonds
A:ALA10;A:ASN65;A:ASP22;A:GLN36;A:GLU31;A:GLY117;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:VAL116;A:VAL9
 Open native pose
Kept: A:NAP201
Excluded: ?:HOH35, ?:HOH46, ?:HOH48, ?:HOH49, ?:HOH5, ?:HOH50, ?:HOH53, ?:HOH54, ?:HOH55, ?:HOH58, ?:HOH71
data/uploads/docking/reports/selection_import_t02/receptor_for_pose_view.pdb
3 T03
receptor_for_pose_view.pdb
 T03
Report selection_import_t03
 3428 225
LEU:380; ARG:360; VAL:272; LYS:264; ALA:240; GLU:240; PRO:224; PHE:180; THR:154; ILE:152; SER:132; TYR:126; GLN:119; ASN:98; GLY:84; NDP:74
 2 ★ Native ligand
Compound 1459
Context 1 kept / 11 excluded
20 contacts · 9 H-bonds
A:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER86;A:THR180;A:THR54;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87
 Open native pose
Kept: A:NDP301
Excluded: ?:HOH35, ?:HOH46, ?:HOH48, ?:HOH49, ?:HOH5, ?:HOH50, ?:HOH53, ?:HOH54, ?:HOH55, ?:HOH58, ?:HOH71
data/uploads/docking/reports/selection_import_t03/receptor_for_pose_view.pdb
4 T04
receptor_for_pose_view.pdb
 T04
Report selection_import_t04
 4210 308
LEU:494; ALA:421; ARG:384; VAL:368; THR:295; TYR:231; SER:198; PRO:196; ILE:190; LYS:176; ASN:154; GLU:150; GLY:126; PHE:120; HIS:119; ASP:108
 3 ★ Native ligand
Compound 1933
Context 1 kept / 35 excluded
19 contacts · 8 H-bonds
A:ARG17;A:ASP181;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:MET233;A:NDP302;A:PHE113;A:PRO115;A:SER111;A:SER112;A:SER227;A:TYR191;A:TYR194;A:VAL230;D:ARG287
 Open native pose
Kept: A:NDP302
Excluded: ?:HOH1, ?:HOH105, ?:HOH106, ?:HOH107, ?:HOH108, ?:HOH113, ?:HOH2, ?:HOH4, ?:HOH47, ?:HOH69, ?:HOH76, A:CSX34, A:HOH405, A:HOH409, A:HOH419, A:HOH423, A:HOH428, A:HOH434, A:HOH437, A:HOH446, A:HOH448, A:HOH450, A:HOH452, A:HOH465, A:HOH469, A:HOH477, A:HOH495, A:HOH498, A:HOH522, A:HOH524, A:HOH534, A:HOH535, A:HOH537, A:HOH538, A:HOH576
data/uploads/docking/reports/selection_import_t04/receptor_for_pose_view.pdb
5 T05
receptor_for_pose_view.pdb
 T05
Report selection_import_t05
 4108 274
LEU:494; ALA:421; ARG:384; VAL:368; THR:295; TYR:231; SER:198; PRO:196; ILE:190; LYS:176; ASN:154; GLU:150; GLY:126; PHE:120; HIS:119; ASP:108
 2 ★ Native ligand
Compound 2319
Context 1 kept / 1 excluded
17 contacts · 9 H-bonds
A:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:MET233;A:NDP302;A:PHE113;A:PRO115;A:SER111;A:SER227;A:TYR191;A:TYR194;A:VAL230;D:ARG287
 Open native pose
Kept: A:NDP302
Excluded: A:CSX34
data/uploads/docking/reports/selection_import_t05/receptor_for_pose_view.pdb
6 T06
receptor_for_pose_view.pdb
 T06
Report selection_import_t06
 3452 223
ARG:408; VAL:352; LYS:308; LEU:304; PRO:238; ILE:209; GLU:195; THR:182; SER:176; ALA:160; PHE:140; ASN:126; GLY:126; ASP:108; GLN:85; NDP:74
 1 ★ Native ligand
Compound 2651
Context 1 kept / 3 excluded
21 contacts · 6 H-bonds
A:ALA34;A:ASP54;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:PRO91;A:SER89;A:THR184;A:THR86;A:TRP49;A:TYR166;A:TYR57;A:VAL32;A:VAL33
 Open native pose
Kept: A:NDP301
Excluded: A:HOH409, A:HOH415, A:HOH418
data/uploads/docking/reports/selection_import_t06/receptor_for_pose_view.pdb
7 T07
receptor_for_pose_view.pdb
 T07
Report selection_import_t07
 3932 275
LEU:437; VAL:433; ALA:361; ARG:288; ILE:266; GLU:210; LYS:198; SER:198; ASN:182; THR:154; GLN:153; PHE:140; PRO:140; TYR:126; GLY:112; HIS:103
 3 ★ Native ligand
Compound 647
Context 1 kept / 17 excluded
19 contacts · 6 H-bonds
A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS178;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER207;A:SER95;A:TRP221;A:TYR174;A:TYR98;A:VAL206
 Open native pose
Kept: A:NAP301
Excluded: ?:HOH169, ?:HOH172, ?:HOH230, ?:HOH246, ?:HOH249, ?:HOH309, ?:HOH310, ?:HOH311, ?:HOH312, ?:HOH313, ?:HOH315, ?:HOH316, ?:HOH317, ?:HOH319, ?:HOH52, ?:HOH57, ?:HOH59
data/uploads/docking/reports/selection_import_t07/receptor_for_pose_view.pdb
8 T08
receptor_for_pose_view.pdb
 T08
Report selection_import_t08
 3881 258
LEU:437; VAL:433; ALA:361; ARG:288; ILE:266; GLU:210; LYS:198; SER:198; ASN:182; THR:154; GLN:153; PHE:140; PRO:140; TYR:126; GLY:112; HIS:103
 2 ★ Native ligand
Compound 647
Context 1 kept / 0 excluded
19 contacts · 6 H-bonds
A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS178;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER207;A:SER95;A:TRP221;A:TYR174;A:TYR98;A:VAL206
 Open native pose
Kept: A:NAP301
data/uploads/docking/reports/selection_import_t08/receptor_for_pose_view.pdb
9 T09
receptor_for_pose_view.pdb
 T09
Report selection_import_t09
 8170 511
LEU:1064; ARG:840; LYS:572; GLU:570; VAL:528; PHE:460; ILE:456; ALA:440; PRO:420; THR:406; TYR:357; ASP:312; GLN:289; ASN:238; SER:231; GLY:224
 2 ★ Native ligand
Compound 3361
Context 1 kept / 0 excluded
21 contacts · 9 H-bonds
A:NDP301;B:ALA32;B:ARG97;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:LYS57;B:MET53;B:PHE55;B:PHE56;B:PHE91;B:PRO88;B:SER86;B:THR180;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87
 Open native pose
Kept: A:NDP301
data/uploads/docking/reports/selection_import_t09/receptor_for_pose_view.pdb
10 T10
receptor_for_pose_view.pdb
 T10
Report selection_import_t10
 4590 155
ILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140
 1 ★ Native ligand
Compound 3602
17 contacts · 16 H-bonds
A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:THR74;A:TYR49
 Open native pose
data/uploads/docking/reports/selection_import_t10/receptor_for_pose_view.pdb
11 T11
receptor_for_pose_view.pdb
 T11
Report selection_import_t11
 4391 287
LEU:627; ARG:432; VAL:384; GLU:316; PHE:300; ILE:285; ALA:260; PRO:238; HIS:187; ASP:157; LYS:154; SER:154; THR:154; GLY:147; ASN:140; TYR:126
 1 ★ Native ligand
Compound 3837
18 contacts · 5 H-bonds
A:ASN193;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:LEU226;A:PHE189;A:PHE190;A:PHE199;A:PHE74;A:PRO223;A:THR71;A:VAL187;A:VAL188;A:VAL221
 Open native pose
data/uploads/docking/reports/selection_import_t11/receptor_for_pose_view.pdb
12 T12
receptor_for_pose_view.pdb
 T12
Report selection_import_t12
 4598 302
ARG:576; ILE:456; VAL:448; GLU:360; ALA:340; LEU:304; TYR:252; HIS:204; PRO:196; THR:196; GLY:182; LYS:176; ASP:168; PHE:160; MET:153; SER:121
 2 ★ Native ligand
Compound 3966
Context 1 kept / 0 excluded
16 contacts · 16 H-bonds
A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49
 Open native pose
Kept: A:CSD72
data/uploads/docking/reports/selection_import_t12/receptor_for_pose_view.pdb
13 T13
receptor_for_pose_view.pdb
 T13
Report selection_import_t13
 6340 411
VAL:624; LEU:551; LYS:506; ARG:480; PHE:460; ILE:418; ASP:348; GLU:332; THR:322; TYR:315; PRO:308; ALA:290; SER:264; GLY:224; ASN:210; GLN:170
 1 -
19 contacts · 10 H-bonds
A:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP332;A:ASP88;A:CYS70;A:GLU274;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE238;A:PRO275;A:SER200;A:TYR278;A:TYR331;A:TYR389
 Open native pose
data/uploads/docking/reports/selection_import_t13/receptor_for_pose_view.pdb
14 T14
receptor_for_pose_view.pdb
 T14
Report selection_import_t14
 6140 398
VAL:592; LEU:513; LYS:484; ARG:432; PHE:420; ILE:418; ASP:349; THR:322; TYR:315; PRO:308; GLU:301; ALA:290; SER:253; GLY:217; ASN:210; GLN:170
 1 ★ Native ligand
Compound 4259
Context 1 kept / 0 excluded
15 contacts · 7 H-bonds
A:ARG22;A:ARG242;A:ARG337;A:ARG342;A:ASP243;A:ASP385;A:GLN341;A:GLU384;A:LEU25;A:LEU339;A:LEU382;A:PRO340;A:PRO344;A:SER282;A:THR241
 Open native pose
Kept: A:ORX602
data/uploads/docking/reports/selection_import_t14/receptor_for_pose_view.pdb
15 T15
receptor_for_pose_view.pdb
 T15
Report selection_import_t15
 7420 489
VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:264; MET:204
 1 ★ Native ligand
Compound 4499
13 contacts · 0 H-bonds
B:ALA209;B:ARG74;B:ASN208;B:GLY214;B:GLY215;B:GLY85;B:LEU73;B:LYS211;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:VAL88
 Open native pose
data/uploads/docking/reports/selection_import_t15/receptor_for_pose_view.pdb
16 T16
receptor_for_pose_view.pdb
 T16
Report selection_import_t16
 7551 493
VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:276; MET:221
 1 ★ Native ligand
Compound 4699
Context 1 kept / 0 excluded
12 contacts · 0 H-bonds
A:ALA90;A:ARG74;A:GLY85;A:LEU73;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:SER86;A:SER87;A:VAL88
 Open native pose
Kept: A:FAD501
data/uploads/docking/reports/selection_import_t16/receptor_for_pose_view.pdb
17 T17
receptor_for_pose_view.pdb
 T17
Report selection_import_t17
 15160 1033
VAL:1536; LEU:1387; LYS:1386; ILE:1064; GLU:900; THR:868; ARG:816; PHE:800; ALA:780; ASN:700; PRO:686; GLY:672; SER:616; TYR:588; ASP:528; MET:408
 2 ★ Native ligand
Compound 4829
Context 2 kept / 58 excluded
12 contacts · 1 H-bonds
A:ALA365;A:ARG228;A:ARG331;A:GLY229;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR374;A:VAL366
 Open native pose
Kept: A:FAD501, B:FAD501
Excluded: A:GQJ508, A:HOH611, A:HOH631, A:HOH647, A:HOH656, A:HOH657, A:HOH661, A:HOH663, A:HOH665, A:HOH681, A:HOH685, A:HOH693, A:HOH695, A:HOH704, A:HOH717, A:HOH719, A:HOH722, A:HOH728, A:HOH730, A:HOH737, A:HOH746, A:HOH752, A:HOH757, A:HOH762, A:HOH774, A:HOH776, A:HOH820, A:HOH838, B:GQJ506, B:HOH605, B:HOH635, B:HOH642, B:HOH652, B:HOH666, B:HOH667, B:HOH669, B:HOH670, B:HOH671, B:HOH674, B:HOH680, B:HOH681, B:HOH682, B:HOH688, B:HOH689, B:HOH696, B:HOH704, B:HOH723, B:HOH736, B:HOH737, B:HOH767, B:HOH785, B:HOH797, B:HOH802, B:HOH811, B:HOH846, B:HOH848, B:HOH861, B:HOH862
data/uploads/docking/reports/selection_import_t17/receptor_for_pose_view.pdb
18 T18
receptor_for_pose_view.pdb
 T18
Report selection_import_t18
 7550 493
VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:276; MET:221
 1 ★ Native ligand
Compound 4699
Context 1 kept / 0 excluded
13 contacts · 0 H-bonds
A:ASP116;A:GLU18;A:GLY112;A:ILE106;A:LEU17;A:MET113;A:SER109;A:THR117;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58
 Open native pose
Kept: A:FAD501
data/uploads/docking/reports/selection_import_t18/receptor_for_pose_view.pdb
19 T19
receptor_for_pose_view.pdb
 T19
Report selection_import_t19
 7541 493
VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:330; TYR:294; ASP:264; MET:221
 1 ★ Native ligand
Compound 5191
Context 1 kept / 0 excluded
27 contacts · 16 H-bonds
C:ALA284;C:ALA365;C:ARG222;C:ARG228;C:ARG287;C:ASN223;C:ASN254;C:GLN165;C:GLU202;C:GLY195;C:GLY196;C:GLY197;C:GLY286;C:ILE199;C:ILE285;C:LEU227;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE198;C:PHE367;C:PRO167;C:SER200;C:TYR221;C:VAL194;C:VAL366
 Open native pose
Kept: C:NDP800
data/uploads/docking/reports/selection_import_t19/receptor_for_pose_view.pdb
20 T20
receptor_for_pose_view.pdb
 T20
Report selection_import_t20
 7539 492
VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:264; MET:221
 1 ★ Native ligand
Compound 5321
Context 1 kept / 0 excluded
8 contacts · 2 H-bonds
A:ASN402;A:GLU467;A:LEU399;A:PHE396;A:PRO398;A:SER394;A:SER470;A:THR397
 Open native pose
Kept: A:FAD501
data/uploads/docking/reports/selection_import_t20/receptor_for_pose_view.pdb
21 T21
receptor_for_pose_view.pdb
 T21
Report selection_import_t21
 4646 305
ARG:576; ILE:532; VAL:512; GLU:420; ALA:360; PHE:240; HIS:238; LYS:220; THR:210; LEU:190; PRO:168; TYR:168; GLY:154; SER:154; ASP:144; ASN:112
 2 ★ Native ligand
Compound 3966
14 contacts · 16 H-bonds
A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ASP10;B:CYS69;B:GLY70;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46
 Open native pose
data/uploads/docking/reports/selection_import_t21/receptor_for_pose_view.pdb
22 T22
receptor_for_pose_view.pdb
 T22
Report selection_import_t22
 2561 165
LEU:363; LYS:242; ALA:231; ARG:214; ILE:190; GLU:180; VAL:144; SER:143; PHE:140; ASN:112; THR:112; TYR:105; GLN:102; ASP:96; GLY:77; TRP:48
 1 ★ Native ligand
Compound 5571
21 contacts · 16 H-bonds
A:ALA158;A:ALA24;A:ALA40;A:ASN126;A:ASN41;A:ASP129;A:GLN42;A:GLU21;A:GLU73;A:GLY23;A:GLY25;A:LEU130;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28
 Open native pose
data/uploads/docking/reports/selection_import_t22/receptor_for_pose_view.pdb