Receptor
PDB id Resolution Class Description Source Keywords
3B99 2.5 Å EC: 5.3.99.4 CRYSTAL STRUCTURE OF ZEBRAFISH PROSTACYCLIN SYNTHASE (CYTOCH 8A1) IN COMPLEX WITH SUBSTRATE ANALOG U51605 DANIO RERIO PROSTACYCLIN SYNTHASE CYTOCHROME P450 8A1 CYP8A1 SUBSTRATENZYME COMPLEX ISOMERASE
Ref.: STRUCTURES OF PROSTACYCLIN SYNTHASE AND ITS COMPLEX SUBSTRATE ANALOG AND INHIBITOR REVEAL A LIGAND-SPEC CONFORMATION CHANGE J.BIOL.CHEM. V. 283 2917 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:600;
B:600;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
U51 A:700;
A:701;
A:702;
B:700;
B:701;
B:702;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
Kd = 1.9 uM
332.48 C20 H32 N2 O2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3B99 2.5 Å EC: 5.3.99.4 CRYSTAL STRUCTURE OF ZEBRAFISH PROSTACYCLIN SYNTHASE (CYTOCH 8A1) IN COMPLEX WITH SUBSTRATE ANALOG U51605 DANIO RERIO PROSTACYCLIN SYNTHASE CYTOCHROME P450 8A1 CYP8A1 SUBSTRATENZYME COMPLEX ISOMERASE
Ref.: STRUCTURES OF PROSTACYCLIN SYNTHASE AND ITS COMPLEX SUBSTRATE ANALOG AND INHIBITOR REVEAL A LIGAND-SPEC CONFORMATION CHANGE J.BIOL.CHEM. V. 283 2917 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3B99 Kd = 1.9 uM U51 C20 H32 N2 O2 CCCCCC/C=C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3B99 Kd = 1.9 uM U51 C20 H32 N2 O2 CCCCCC/C=C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3B6H Kd = 3.4 uM MXD C9 H15 N5 O c1c([n+](c....
2 3B99 Kd = 1.9 uM U51 C20 H32 N2 O2 CCCCCC/C=C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: U51; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 U51 1 1
2 U46 0.43956 0.64
3 PWZ 0.419355 0.64
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3B99; Ligand: U51; Similar sites found: 16
This union binding pocket(no: 1) in the query (biounit: 3b99.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4FFG LBS 0.002219 0.42032 1.26316
2 1RX0 2MC 0.02556 0.40133 2.03562
3 3KV5 OGA 0.01348 0.40383 2.10526
4 2J62 GSZ 0.004961 0.43534 2.52632
5 1F76 FMN 0.02353 0.40314 2.67857
6 2C91 TLA 0.008775 0.40951 2.95858
7 4AIA ADK 0.003914 0.4057 3.19149
8 3VMF GTP 0.0211 0.40411 3.36842
9 4PIO AVI 0.0268 0.40876 4.02477
10 4PIO SAH 0.0281 0.40876 4.02477
11 4OMJ 2TX 0.02909 0.40582 4.31655
12 3JRS A8S 0.0045 0.43238 5.76923
13 5JNN 6LM 0.01136 0.41598 5.78947
14 1ZOA 140 0.01278 0.4275 9.72516
15 4P7X AKG 0.01539 0.40093 10.274
16 5FS0 5JC 0.009116 0.40751 14.6919
Pocket No.: 2; Query (leader) PDB : 3B99; Ligand: U51; 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: 3b99.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3B99; Ligand: U51; 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: 3b99.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3B99; Ligand: U51; 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: 3b99.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3B99; Ligand: U51; Similar sites found: 69
This union binding pocket(no: 5) in the query (biounit: 3b99.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5AZC PGT 0.03974 0.42427 1.33333
2 1SO2 666 0.006209 0.4135 1.42857
3 1M13 HYF 0.008519 0.42774 1.58228
4 3RY9 1CA 0.002754 0.40151 1.6
5 1TV5 N8E 0.01492 0.40396 1.80587
6 1DB1 VDX 0.003439 0.44855 1.9305
7 4P6X HCY 0.00324 0.4328 1.96078
8 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.01585 0.41098 2.04082
9 2Q1H AS4 0.002114 0.43957 2.4
10 2XVD AS6 0.0155 0.41106 2.64901
11 1N46 PFA 0.02245 0.40047 2.71318
12 5UIU 8CG 0.02113 0.40569 2.78638
13 5E7V M7E 0.002952 0.44782 3.33333
14 1EM6 CP4 0.04183 0.42921 3.78947
15 1NP7 FAD 0.01354 0.41395 3.78947
16 4KVX ACO 0.009219 0.42077 3.84615
17 3ER9 3AT 0.005147 0.41729 4
18 2HHP FLC 0.0004047 0.40332 4
19 3G9E RO7 0.009168 0.42855 4.05904
20 1YMT DR9 0.0131 0.41465 4.06504
21 5EOB 5QQ 0.02846 0.41867 4.07523
22 1SR7 MOF 0.004685 0.44061 4.6332
23 4V3I ASP LEU THR ARG PRO 0.01583 0.40752 4.66926
24 3KDU NKS 0.0249 0.41872 4.69314
25 1YYE 196 0.004288 0.41047 4.85075
26 3OLL EST 0.007739 0.40904 5
27 4POJ 2VP 0.004531 0.43116 5.19481
28 4PFC 2QX 0.01731 0.406 5.26316
29 4XB4 45D 0.01687 0.40208 5.26316
30 2E2R 2OH 0.00555 0.44062 5.32787
31 4LSJ LSJ 0.005146 0.4251 5.42636
32 1M2Z BOG 0.0009061 0.49163 5.44747
33 3BQD DAY 0.001421 0.45169 5.4902
34 4F4P 0SB 0.005474 0.45932 5.49451
35 4G86 BNT 0.003957 0.44806 5.6338
36 5DYO FLU 0.00916 0.41966 5.66038
37 3MBG FAD 0.01951 0.40346 5.7554
38 2I0G I0G 0.01954 0.42579 5.83658
39 1I0B PEL 0.027 0.40407 6.0241
40 4ZOM 4Q3 0.04915 0.41618 6.22222
41 3O55 FAD 0.01132 0.41499 6.4
42 4IGH ORO 0.04092 0.41727 6.45161
43 4IGH FMN 0.04092 0.41727 6.45161
44 4IGH 1EA 0.04092 0.41727 6.45161
45 5B25 4QJ 0.001705 0.4179 6.50888
46 4HIA FMN 0.02408 0.40858 7.95455
47 5U98 1KX 0.03785 0.41546 8.08081
48 5XDT ZI7 0.01203 0.41512 8.11688
49 5OCA 9QZ 0.01226 0.40459 8.29493
50 3E7O 35F 0.0153 0.4151 9.16667
51 1NF8 BOG 0.002956 0.43892 9.66184
52 2ALG DAO 0.01423 0.40699 9.78261
53 3DTU DXC 0.004508 0.43638 10.3158
54 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.009187 0.41962 10.4603
55 3HR1 PF9 0.0008113 0.40394 11.8421
56 5DXE EST 0.003995 0.41184 14.9425
57 4MG7 27H 0.00207 0.4379 15.2941
58 4MGB XDH 0.004195 0.42354 15.2941
59 4MGA 27L 0.008414 0.42249 15.2941
60 4MGD 27N 0.002308 0.42084 15.2941
61 4MG8 27J 0.00536 0.40525 15.2941
62 4TUZ 36J 0.008286 0.40324 15.2941
63 2BJ4 OHT 0.002655 0.43689 15.4762
64 4TV1 36M 0.002069 0.4466 15.5378
65 3UUD EST 0.003222 0.42448 15.5378
66 3UU7 2OH 0.01296 0.407 15.5378
67 1FM9 9CR 0.003632 0.43045 16
68 3BEJ MUF 0.008258 0.41699 16
69 3G08 FEE 0.02125 0.42609 19.1919
Pocket No.: 6; Query (leader) PDB : 3B99; Ligand: U51; 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: 3b99.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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