Receptor
PDB id Resolution Class Description Source Keywords
4ZBR 2.19 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF EQUINE SERUM ALBUMIN IN COMPLEX WITH DI AND NAPROXEN EQUUS CABALLUS HELICAL THREE-DOMAIN PROTEIN SERUM ALBUMIN TRANSPORT PROTDRUGS DELIVERY DICLOFENAC NAPROXEN
Ref.: STRUCTURAL INSIGHTS INTO THE COMPETITIVE BINDING OF DICLOFENAC AND NAPROXEN BY EQUINE SERUM ALBUMIN. J.MED.CHEM. V. 59 82 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMT A:610;
A:609;
Invalid;
Invalid;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
ACT A:608;
A:607;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
DIF A:601;
Valid;
none;
Ka = 39000 M^-1
296.149 C14 H11 Cl2 N O2 c1ccc...
SIN A:604;
Invalid;
none;
submit data
116.072 C4 H6 O4 O=C([...
MLI A:611;
Invalid;
none;
submit data
102.046 C3 H2 O4 C(C(=...
NPS A:603;
A:602;
Valid;
Valid;
none;
none;
Ka = 7730000 M^-1
230.259 C14 H14 O3 C[C@@...
LMR A:606;
A:605;
Invalid;
Invalid;
none;
none;
submit data
134.087 C4 H6 O5 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZBR 2.19 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF EQUINE SERUM ALBUMIN IN COMPLEX WITH DI AND NAPROXEN EQUUS CABALLUS HELICAL THREE-DOMAIN PROTEIN SERUM ALBUMIN TRANSPORT PROTDRUGS DELIVERY DICLOFENAC NAPROXEN
Ref.: STRUCTURAL INSIGHTS INTO THE COMPETITIVE BINDING OF DICLOFENAC AND NAPROXEN BY EQUINE SERUM ALBUMIN. J.MED.CHEM. V. 59 82 2016
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5ID9 - 6A4 C17 H32 O4 P S2 CCCCCCCCCC....
2 4J2V - DIU C7 H4 I2 O3 c1c(cc(c(c....
3 5DQF Kd = 320 uM CZE C21 H25 Cl N2 O3 c1ccc(cc1)....
4 4OT2 - NPS C14 H14 O3 C[C@@H](c1....
5 5DBY Ka = 7730000 M^-1 NPS C14 H14 O3 C[C@@H](c1....
6 4ZBQ Ka = 39000 M^-1 DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
7 4ZBR Ka = 39000 M^-1 DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
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: DIF; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 DIF 1 1
2 LUR 0.411765 0.882353
Ligand no: 2; Ligand: NPS; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 NPX 1 1
2 NPS 1 1
3 T1N 0.537037 0.653846
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZBR; Ligand: NPS; Similar sites found: 87
This union binding pocket(no: 1) in the query (biounit: 4zbr.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4LWU 20U 0.004926 0.43533 None
2 1LNX URI 0.0417 0.40725 None
3 4MRP GSH 0.0158 0.41473 2.05832
4 3HKW IX6 0.01219 0.41624 2.0654
5 4RQL SNE 0.02977 0.40796 2.10084
6 5EE7 5MV 0.01796 0.41874 2.21239
7 1INN MET 0.029 0.41387 2.40964
8 1K2V DEF 0.02511 0.40798 2.63158
9 1LQY BB2 0.01376 0.40683 2.71739
10 5UNJ RJW 0.01241 0.41229 2.85714
11 3G58 988 0.01839 0.4149 2.88714
12 4NB5 2JT 0.008942 0.4122 2.92398
13 4URN NOV 0.03504 0.40824 3.11111
14 3SQP 3J8 0.00111 0.49632 3.13808
15 3HYW DCQ 0.03264 0.41446 3.25581
16 3FAL REA 0.02396 0.40193 3.30579
17 3ER9 3AT 0.01781 0.40482 3.34029
18 1QY8 RDI 0.01612 0.40689 3.34572
19 3TDC 0EU 0.0001871 0.46486 3.43053
20 4UCC ZKW 0.01084 0.42043 3.43348
21 3SP6 IL2 0.005236 0.42278 3.50877
22 3KDU NKS 0.002763 0.41864 3.61011
23 2DPY ADP 0.0291 0.41252 3.65297
24 1VPD TLA 0.02282 0.42312 3.67893
25 3SI2 PBD 0.02287 0.40639 3.97554
26 1XZ3 ICF 0.01216 0.4311 4.02299
27 1M48 FRG 0.04227 0.40374 4.51128
28 3B1M KRC 0.001688 0.43758 4.59364
29 2HFP NSI 0.002923 0.42068 4.60993
30 4RW3 PLM 0.01128 0.42538 4.63576
31 4RW3 TDA 0.0222 0.41626 4.63576
32 2HHP FLC 0.000304 0.51938 4.71698
33 5TWO 7MV 0.006955 0.41388 4.77941
34 2PRG BRL 0.008941 0.41555 4.79705
35 3PB9 1BN 0.02312 0.40982 4.84848
36 1TV5 N8E 0.005451 0.45939 4.96614
37 3HP9 CF1 0.01977 0.42925 4.97925
38 5AHS SIN 0.04185 0.40282 4.98753
39 5AHS COA 0.02481 0.40119 4.98753
40 4O4Z N2O 0.01045 0.41171 5.19481
41 1XMY ROL 0.02686 0.41031 5.27638
42 1XM4 PIL 0.02603 0.40357 5.27638
43 5DXE EST 0.01731 0.40883 5.36398
44 4MGA 27L 0.002948 0.47368 5.4902
45 4TUZ 36J 0.01157 0.42114 5.4902
46 4MG8 27J 0.01461 0.41241 5.4902
47 4MGD 27N 0.02016 0.40559 5.4902
48 2BJ4 OHT 0.004518 0.42223 5.55556
49 4TV1 36M 0.005244 0.45238 5.57769
50 3UUA 0CZ 0.013 0.42258 5.57769
51 3UUD EST 0.01211 0.41638 5.57769
52 3SHZ 5CO 0.01977 0.41329 6.05187
53 3G4Q MCH 0.001598 0.46374 6.16438
54 4UA3 COA 0.01231 0.40281 6.18557
55 4OAR 2S0 0.008922 0.40905 6.20155
56 1U3R 338 0.01456 0.40569 6.22407
57 4J26 EST 0.0205 0.40876 6.25
58 3IX9 MTX 0.02481 0.40461 6.31579
59 3KP6 SAL 0.01054 0.43352 6.62252
60 2UXI G50 0.01105 0.40801 6.66667
61 4HBM 0Y7 0.01966 0.40278 6.66667
62 5LX9 OLB 0.02177 0.40396 7.04225
63 2BP1 FLC 0.04796 0.4076 7.22222
64 4EIL FOL 0.0137 0.40692 7.24382
65 5HCN DAO 0.01886 0.42266 7.27969
66 5K53 STE 0.0107 0.40552 8.01527
67 4OAS 2SW 0.003268 0.44396 8.33333
68 1L0I PSR 0.0103 0.44017 8.97436
69 5LWY OLB 0.02018 0.40558 9.34579
70 3OGN 3OG 0.01157 0.41034 9.67742
71 1YC4 43P 0.02131 0.40791 9.84848
72 3TL1 JRO 0.04682 0.40132 10.0629
73 3N7S 3N7 0.048 0.40835 10.4167
74 4ZGM 32M 0.01907 0.42094 10.6557
75 1RTW MP5 0.02921 0.41243 11.3636
76 1SQL GUN 0.04109 0.40447 11.6438
77 2HFK E4H 0.03745 0.4066 12.2257
78 4I67 G G G RPC 0.01089 0.4265 12.6437
79 1TMX HGX 0.002905 0.4273 13.3106
80 3RLF MAL 0.03735 0.40277 13.4211
81 4XBT 3ZQ 0.0297 0.4007 14.8387
82 5CHR 4NC 0.002324 0.47499 16.7883
83 1XVB 3BR 0.007901 0.43358 18.2353
84 5OCA 9QZ 0.0001293 0.55903 20.6349
85 4IBF 1D5 0.008555 0.42371 26.3566
86 1J78 VDY 0.008666 0.43599 42.7948
87 1J78 OLA 0.03317 0.40701 42.7948
Pocket No.: 2; Query (leader) PDB : 4ZBR; Ligand: NPS; 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: 4zbr.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4ZBR; Ligand: DIF; Similar sites found: 90
This union binding pocket(no: 3) in the query (biounit: 4zbr.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4LWU 20U 0.004619 0.43795 None
2 1LNX URI 0.03297 0.41378 None
3 4MRP GSH 0.0165 0.41473 2.05832
4 3HKW IX6 0.01289 0.41624 2.0654
5 4RQL SNE 0.03126 0.40796 2.10084
6 5EE7 5MV 0.01882 0.41874 2.21239
7 1INN MET 0.03034 0.41387 2.40964
8 1K2V DEF 0.02642 0.40798 2.63158
9 4UMJ BFQ 0.03461 0.41156 2.7027
10 1LQY BB2 0.01459 0.40683 2.71739
11 3G58 988 0.01937 0.4149 2.88714
12 4NB5 2JT 0.009506 0.4122 2.92398
13 4URN NOV 0.03668 0.40824 3.11111
14 3SQP 3J8 0.001174 0.49632 3.13808
15 3HYW DCQ 0.03414 0.41446 3.25581
16 3FAL REA 0.02527 0.40193 3.30579
17 3ER9 3AT 0.01884 0.40482 3.34029
18 1QY8 RDI 0.01705 0.40689 3.34572
19 3TDC 0EU 0.0001967 0.46486 3.43053
20 4UCC ZKW 0.01131 0.42043 3.43348
21 3SP6 IL2 0.005578 0.42278 3.50877
22 3KDU NKS 0.003191 0.4138 3.61011
23 2DPY ADP 0.03053 0.41252 3.65297
24 1VPD TLA 0.04347 0.40823 3.67893
25 3SI2 PBD 0.0241 0.40639 3.97554
26 1XZ3 ICF 0.01268 0.4311 4.02299
27 1Q1Y BB2 0.02417 0.40289 4.18848
28 1M48 FRG 0.04427 0.40374 4.51128
29 3B1M KRC 0.001812 0.43758 4.59364
30 2HFP NSI 0.003138 0.42068 4.60993
31 4RW3 PLM 0.02361 0.43536 4.63576
32 4RW3 TDA 0.02309 0.41626 4.63576
33 4RW3 DKA 0.02378 0.40006 4.63576
34 2HHP FLC 0.0003192 0.51938 4.71698
35 5TWO 7MV 0.00741 0.41388 4.77941
36 2PRG BRL 0.009493 0.41555 4.79705
37 3PB9 1BN 0.02433 0.40982 4.84848
38 1TV5 N8E 0.005728 0.45939 4.96614
39 5AHS COA 0.02616 0.40119 4.98753
40 4O4Z N2O 0.01091 0.41171 5.19481
41 1XMY ROL 0.02822 0.41031 5.27638
42 1XM4 PIL 0.02741 0.40357 5.27638
43 5DXE EST 0.01828 0.40883 5.36398
44 4MGA 27L 0.003104 0.47368 5.4902
45 4TUZ 36J 0.009232 0.42722 5.4902
46 4MG8 27J 0.01025 0.42109 5.4902
47 4MGD 27N 0.02128 0.40559 5.4902
48 2BJ4 OHT 0.004582 0.42322 5.55556
49 4TV1 36M 0.002349 0.47228 5.57769
50 3UUA 0CZ 0.01372 0.42258 5.57769
51 3UUD EST 0.01281 0.41638 5.57769
52 1IYB 5GP 0.02141 0.41662 5.76923
53 3SHZ 5CO 0.02082 0.41329 6.05187
54 3E3U NVC 0.01329 0.41559 6.09137
55 3G4Q MCH 0.001701 0.46374 6.16438
56 4UA3 COA 0.01308 0.40281 6.18557
57 4OAR 2S0 0.008074 0.41221 6.20155
58 1U3R 338 0.01543 0.40569 6.22407
59 4J26 EST 0.02161 0.40876 6.25
60 3KP6 SAL 0.01103 0.43352 6.62252
61 2UXI G50 0.01174 0.40801 6.66667
62 4HBM 0Y7 0.01996 0.40361 6.66667
63 5LX9 OLB 0.02298 0.40396 7.04225
64 2BP1 FLC 0.04995 0.4076 7.22222
65 4EIL FOL 0.01452 0.40692 7.24382
66 5HCN DAO 0.01981 0.42266 7.27969
67 5K53 STE 0.01138 0.40552 8.01527
68 4OAS 2SW 0.003338 0.4448 8.33333
69 1L0I PSR 0.0108 0.44017 8.97436
70 2CB8 MYA 0.02341 0.42232 9.1954
71 5LWY OLB 0.0213 0.40558 9.34579
72 3OGN 3OG 0.01227 0.41034 9.67742
73 1YC4 43P 0.02247 0.40791 9.84848
74 3TL1 JRO 0.04901 0.40132 10.0629
75 3N7S 3N7 0.01284 0.43866 10.4167
76 4ZGM 32M 0.01993 0.42094 10.6557
77 1RTW MP5 0.03064 0.41243 11.3636
78 1SQL GUN 0.04293 0.40447 11.6438
79 2HFK E4H 0.03924 0.4066 12.2257
80 4I67 G G G RPC 0.004611 0.44672 12.6437
81 1TMX HGX 0.002935 0.42841 13.3106
82 3RLF MAL 0.03918 0.40277 13.4211
83 4XBT 3ZQ 0.03126 0.4007 14.8387
84 5CHR 4NC 0.002456 0.47499 16.7883
85 1XVB 3BR 0.02319 0.4109 18.2353
86 2GBB CIT 0.03813 0.40727 20.5128
87 5OCA 9QZ 0.0001369 0.55903 20.6349
88 4IBF 1D5 0.009062 0.42371 26.3566
89 1J78 VDY 0.009143 0.43599 42.7948
90 1J78 OLA 0.03993 0.41662 42.7948
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