Receptor
PDB id Resolution Class Description Source Keywords
2XW1 2.5 Å NON-ENZYME: OTHER HUMAN SERUM ALBUMIN COMPLEXED WITH DANSYL-L-NORVALINE HOMO SAPIENS TRANSPORT PROTEIN
Ref.: STRUCTURAL BASIS OF BINDING OF FLUORESCENT, SITE-SP DANSYLATED AMINO ACIDS TO HUMAN SERUM ALBUMIN. J.STRUCT.BIOL. V. 174 84 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9NV A:2001;
B:2001;
Valid;
Valid;
none;
none;
submit data
350.433 C17 H22 N2 O4 S CCC[C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1GNI 2.4 Å NON-ENZYME: OTHER HUMAN SERUM ALBUMIN COMPLEXED WITH CIS-9-OCTADECENOIC ACID (OLEIC ACID) HOMO SAPIENS PLASMA PROTEIN METAL-BINDING LIPID-BINDING GLYCOPROTEIN
Ref.: CRYSTAL STRUCTURES OF HUMAN SERUM ALBUMIN COMPLEXED WITH MONOUNSATURATED AND POLYUNSATURATED FATTY ACIDS. J.MOL.BIOL. V. 314 955 2001
Members (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4E99 - P8S C8 H F17 O3 S C(C(C(C(C(....
2 1E7G - MYR C14 H28 O2 CCCCCCCCCC....
3 2XW1 - 9NV C17 H22 N2 O4 S CCC[C@@H](....
4 4L8U - 9AZ C20 H19 N3 O5 CC[C@](C1=....
5 2XVV - MYR C14 H28 O2 CCCCCCCCCC....
6 2BXK - IMN C19 H16 Cl N O4 Cc1c(c2cc(....
7 2BXH - IOS C8 H7 N O4 S c1ccc2c(c1....
8 4BKE - PLM C16 H32 O2 CCCCCCCCCC....
9 1E7A - PFL C12 H18 O CC(C)c1ccc....
10 4Z69 - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
11 1HA2 Kd = 2.9 uM SWF C19 H16 O4 CC(=O)C[C@....
12 1GNI Kd = 8.5 nM OLA C18 H34 O2 CCCCCCCCC=....
13 5ID7 - 6A4 C17 H32 O4 P S2 CCCCCCCCCC....
14 2BXA - C1F C12 H16 O5 CCCc1c(c(c....
15 4L9K - EHF C20 H18 N2 O5 CC[C@](C1=....
16 2BXP - P1Z C19 H20 N2 O2 CCCCC1C(=O....
17 2XW0 - 9NF C21 H22 N2 O4 S CN(C)c1ccc....
18 1BJ5 - MYR C14 H28 O2 CCCCCCCCCC....
19 4IW2 - GLC C6 H12 O6 C([C@@H]1[....
20 1E7C - MYR C14 H28 O2 CCCCCCCCCC....
21 4LA0 - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
22 1E7F - DAO C12 H24 O2 CCCCCCCCCC....
23 2BXI - MYR C14 H28 O2 CCCCCCCCCC....
24 1E7B - HLT C2 H Br Cl F3 [C@@H](C(F....
25 1H9Z Kd = 3.8 uM RWF C19 H16 O4 CC(=O)C[C@....
26 1HK4 Kd = 4.9 uM T44 C15 H11 I4 N O4 c1c(cc(c(c....
27 2BXM - MYR C14 H28 O2 CCCCCCCCCC....
28 1E7E - DKA C10 H20 O2 CCCCCCCCCC....
29 1E7H - PLM C16 H32 O2 CCCCCCCCCC....
70% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4E99 - P8S C8 H F17 O3 S C(C(C(C(C(....
2 1E7G - MYR C14 H28 O2 CCCCCCCCCC....
3 2XW1 - 9NV C17 H22 N2 O4 S CCC[C@@H](....
4 4L8U - 9AZ C20 H19 N3 O5 CC[C@](C1=....
5 2XVV - MYR C14 H28 O2 CCCCCCCCCC....
6 2BXK - IMN C19 H16 Cl N O4 Cc1c(c2cc(....
7 2BXH - IOS C8 H7 N O4 S c1ccc2c(c1....
8 4BKE - PLM C16 H32 O2 CCCCCCCCCC....
9 1E7A - PFL C12 H18 O CC(C)c1ccc....
10 4Z69 - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
11 1HA2 Kd = 2.9 uM SWF C19 H16 O4 CC(=O)C[C@....
12 1GNI Kd = 8.5 nM OLA C18 H34 O2 CCCCCCCCC=....
13 5ID7 - 6A4 C17 H32 O4 P S2 CCCCCCCCCC....
14 2BXA - C1F C12 H16 O5 CCCc1c(c(c....
15 4L9K - EHF C20 H18 N2 O5 CC[C@](C1=....
16 2BXP - P1Z C19 H20 N2 O2 CCCCC1C(=O....
17 2XW0 - 9NF C21 H22 N2 O4 S CN(C)c1ccc....
18 1BJ5 - MYR C14 H28 O2 CCCCCCCCCC....
19 4IW2 - GLC C6 H12 O6 C([C@@H]1[....
20 1E7C - MYR C14 H28 O2 CCCCCCCCCC....
21 4LA0 - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
22 1E7F - DAO C12 H24 O2 CCCCCCCCCC....
23 2BXI - MYR C14 H28 O2 CCCCCCCCCC....
24 1E7B - HLT C2 H Br Cl F3 [C@@H](C(F....
25 1H9Z Kd = 3.8 uM RWF C19 H16 O4 CC(=O)C[C@....
26 1HK4 Kd = 4.9 uM T44 C15 H11 I4 N O4 c1c(cc(c(c....
27 2BXM - MYR C14 H28 O2 CCCCCCCCCC....
28 1E7E - DKA C10 H20 O2 CCCCCCCCCC....
29 1E7H - PLM C16 H32 O2 CCCCCCCCCC....
30 5ID9 - 6A4 C17 H32 O4 P S2 CCCCCCCCCC....
31 4J2V - DIU C7 H4 I2 O3 c1c(cc(c(c....
32 5DQF Kd = 320 uM CZE C21 H25 Cl N2 O3 c1ccc(cc1)....
33 4OT2 - NPS C14 H14 O3 C[C@@H](c1....
34 5DBY Ka = 7730000 M^-1 NPS C14 H14 O3 C[C@@H](c1....
35 4ZBQ Ka = 39000 M^-1 DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
36 4ZBR Ka = 39000 M^-1 DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
50% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4E99 - P8S C8 H F17 O3 S C(C(C(C(C(....
2 1E7G - MYR C14 H28 O2 CCCCCCCCCC....
3 2XW1 - 9NV C17 H22 N2 O4 S CCC[C@@H](....
4 4L8U - 9AZ C20 H19 N3 O5 CC[C@](C1=....
5 2XVV - MYR C14 H28 O2 CCCCCCCCCC....
6 2BXK - IMN C19 H16 Cl N O4 Cc1c(c2cc(....
7 2BXH - IOS C8 H7 N O4 S c1ccc2c(c1....
8 4BKE - PLM C16 H32 O2 CCCCCCCCCC....
9 1E7A - PFL C12 H18 O CC(C)c1ccc....
10 4Z69 - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
11 1HA2 Kd = 2.9 uM SWF C19 H16 O4 CC(=O)C[C@....
12 1GNI Kd = 8.5 nM OLA C18 H34 O2 CCCCCCCCC=....
13 5ID7 - 6A4 C17 H32 O4 P S2 CCCCCCCCCC....
14 2BXA - C1F C12 H16 O5 CCCc1c(c(c....
15 4L9K - EHF C20 H18 N2 O5 CC[C@](C1=....
16 2BXP - P1Z C19 H20 N2 O2 CCCCC1C(=O....
17 2XW0 - 9NF C21 H22 N2 O4 S CN(C)c1ccc....
18 1BJ5 - MYR C14 H28 O2 CCCCCCCCCC....
19 4IW2 - GLC C6 H12 O6 C([C@@H]1[....
20 1E7C - MYR C14 H28 O2 CCCCCCCCCC....
21 4LA0 - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
22 1E7F - DAO C12 H24 O2 CCCCCCCCCC....
23 2BXI - MYR C14 H28 O2 CCCCCCCCCC....
24 1E7B - HLT C2 H Br Cl F3 [C@@H](C(F....
25 1H9Z Kd = 3.8 uM RWF C19 H16 O4 CC(=O)C[C@....
26 1HK4 Kd = 4.9 uM T44 C15 H11 I4 N O4 c1c(cc(c(c....
27 2BXM - MYR C14 H28 O2 CCCCCCCCCC....
28 1E7E - DKA C10 H20 O2 CCCCCCCCCC....
29 1E7H - PLM C16 H32 O2 CCCCCCCCCC....
30 5ID9 - 6A4 C17 H32 O4 P S2 CCCCCCCCCC....
31 4J2V - DIU C7 H4 I2 O3 c1c(cc(c(c....
32 5DQF Kd = 320 uM CZE C21 H25 Cl N2 O3 c1ccc(cc1)....
33 4OT2 - NPS C14 H14 O3 C[C@@H](c1....
34 5DBY Ka = 7730000 M^-1 NPS C14 H14 O3 C[C@@H](c1....
35 4ZBQ Ka = 39000 M^-1 DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
36 4ZBR Ka = 39000 M^-1 DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 9NV; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 9NV 1 1
2 9DN 0.734375 0.847222
3 9NF 0.661972 0.938462
4 DDT 0.592593 0.847222
5 DNS 0.532468 0.887324
6 420 0.48 0.75
7 C4H 0.451219 0.773333
8 MNS 0.4375 0.742424
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1GNI; Ligand: OLA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1gni.bio1) has 153 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1GNI; Ligand: OLA; Similar sites found: 55
This union binding pocket(no: 2) in the query (biounit: 1gni.bio1) has 159 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4O1Z MXM 0.02025 0.44942 1.05448
2 3TDC 0EU 0.001309 0.53264 1.19658
3 1GEG GLC 0.01502 0.51933 1.95312
4 3HP9 CF1 0.04341 0.46396 2.07469
5 5LOF 70R 0.01635 0.4375 2.12355
6 4WQ2 3SU 0.02661 0.4514 2.31214
7 5K52 OCD 0.02073 0.44888 2.64151
8 5DXE EST 0.0349 0.45079 2.68199
9 4TUZ 36J 0.03811 0.45177 2.7451
10 3LDW IPE 0.01871 0.43899 2.77778
11 4TV1 36M 0.003533 0.52748 2.78884
12 3UUD EST 0.03613 0.4499 2.78884
13 1I0B PEL 0.02135 0.48641 3.31325
14 3FAL LO2 0.04098 0.41644 3.38346
15 4UCC ZKW 0.04672 0.4617 3.43348
16 4P6W MOF 0.04582 0.42812 3.57143
17 1ZEI CRS 0.01687 0.48502 3.77358
18 5K53 STE 0.01325 0.4621 3.81679
19 1M2Z BOG 0.03313 0.48353 3.89105
20 1M2Z DEX 0.03039 0.44261 3.89105
21 1RL4 BL5 0.001975 0.52333 4.25532
22 1TV5 N8E 0.0007978 0.57297 4.51467
23 1ID0 ANP 0.02494 0.46272 4.60526
24 5OCA 9QZ 0.008741 0.50219 4.7619
25 3OGN 3OG 0.02853 0.45271 4.83871
26 2HFP NSI 0.02087 0.44361 4.96454
27 1U3R 338 0.01372 0.46749 4.97925
28 4F7E 0SH 0.04744 0.40091 5.10204
29 4YMU ARG 0.0465 0.45338 5.41667
30 3BZF VAL MET ALA PRO ARG ALA LEU LEU LEU 0.02435 0.42167 5.43478
31 2CNT COA 0.04351 0.43411 5.625
32 2BJ4 OHT 0.02626 0.44606 5.95238
33 4C2Z MYA 0.04151 0.40342 6.34146
34 4QC6 30N 0.04716 0.42746 6.70391
35 3IX9 MTX 0.03466 0.45422 6.84211
36 4I67 G G G RPC 0.001057 0.54858 6.89655
37 1XVB 3BR 0.013 0.48339 7.05882
38 3HR1 PF9 0.04902 0.42887 7.10526
39 3L0E G58 0.04069 0.42226 7.50988
40 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.03595 0.42295 7.56302
41 4NB5 2JT 0.02391 0.45106 7.60234
42 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.01819 0.42387 8.16327
43 5LWY OLB 0.04161 0.44632 8.21918
44 4DOO DAO 0.04185 0.44617 8.29268
45 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.02961 0.42132 9.09091
46 5UGW GSH 0.04195 0.43899 11.4286
47 5AAV GW5 0.0151 0.40264 11.5079
48 1FK5 OLA 0.03164 0.43662 11.828
49 3KMZ EQO 0.03497 0.42554 12.782
50 4OAR 2S0 0.02147 0.45079 12.7907
51 1M48 FRG 0.02094 0.47912 13.5338
52 5CHR 4NC 0.03007 0.47074 13.8686
53 4IBF 1D5 0.0133 0.47512 16.2791
54 1J78 VDY 0.001739 0.541 42.3581
55 1J78 OLA 0.004577 0.5254 42.3581
Pocket No.: 3; Query (leader) PDB : 1GNI; Ligand: OLA; 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: 1gni.bio1) has 105 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1GNI; Ligand: OLA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1gni.bio1) has 156 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1GNI; Ligand: OLA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1gni.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1GNI; Ligand: OLA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1gni.bio1) has 159 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1GNI; Ligand: OLA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1gni.bio1) has 159 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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