Receptor
PDB id Resolution Class Description Source Keywords
3RDE 1.89 Å EC: 1.13.11.31 CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF PORCINE LEUKOCY LIPOXYGENASE SUS SCROFA LIPOXYGENASE C-TERMINAL DOMAIN PROTEIN-INHIBITOR COMPLEX OXAPENTADECA-4-YNE)PHENYLPROPANOIC ACID LIPOXYGENASE CATALDOMAIN DIOXYGENASE FE LEUKOCYTE OXIDOREDUCTASE-OXIDOREDINHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURE OF 12-LIPOXYGENASE CATALYTIC-DOMAIN-INHIBITOR COMPLEX IDENTIFIES A SUBSTRATE-BINDING CHANNEL FOR CATALYSIS. STRUCTURE V. 20 1490 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE2 A:1;
B:2;
C:3;
D:4;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
55.845 Fe [Fe+2...
K A:2;
D:1;
Part of Protein;
Part of Protein;
none;
none;
submit data
39.098 K [K+]
OYP A:664;
B:664;
C:664;
D:664;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
358.514 C23 H34 O3 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RDE 1.89 Å EC: 1.13.11.31 CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF PORCINE LEUKOCY LIPOXYGENASE SUS SCROFA LIPOXYGENASE C-TERMINAL DOMAIN PROTEIN-INHIBITOR COMPLEX OXAPENTADECA-4-YNE)PHENYLPROPANOIC ACID LIPOXYGENASE CATALDOMAIN DIOXYGENASE FE LEUKOCYTE OXIDOREDUCTASE-OXIDOREDINHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURE OF 12-LIPOXYGENASE CATALYTIC-DOMAIN-INHIBITOR COMPLEX IDENTIFIES A SUBSTRATE-BINDING CHANNEL FOR CATALYSIS. STRUCTURE V. 20 1490 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3RDE - OYP C23 H34 O3 CCCCCCCCCC....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2P0M - RS7 C17 H20 O2 CCCCCCC#Cc....
2 1LOX Ki = 3 uM RS7 C17 H20 O2 CCCCCCC#Cc....
3 3RDE - OYP C23 H34 O3 CCCCCCCCCC....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3FG4 - ACD C20 H32 O2 CCCCCC=C/C....
2 4QWT - ACD C20 H32 O2 CCCCCC=C/C....
3 2P0M - RS7 C17 H20 O2 CCCCCCC#Cc....
4 1LOX Ki = 3 uM RS7 C17 H20 O2 CCCCCCC#Cc....
5 3RDE - OYP C23 H34 O3 CCCCCCCCCC....
6 3V99 - ACD C20 H32 O2 CCCCCC=C/C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OYP; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 OYP 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RDE; Ligand: OYP; Similar sites found: 64
This union binding pocket(no: 1) in the query (biounit: 3rde.bio2) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3LE7 ADE 0.02737 0.40399 1.53257
2 1TV5 N8E 0.01205 0.42194 1.80587
3 1N46 PFA 0.005906 0.40389 1.93798
4 2BP1 FLC 0.02498 0.40406 1.94444
5 2VDY HCY 0.02088 0.41035 2.14477
6 1J78 OLA 0.007533 0.4292 2.18341
7 1RL4 BL5 0.0005706 0.46172 2.65957
8 2QCX PF1 0.0118 0.42344 2.6616
9 2Q8H TF4 0.01771 0.41135 2.7027
10 2QE4 JJ3 0.01752 0.40733 2.82258
11 5A3Y VAL LYS 0.01418 0.42032 2.91971
12 3FUR Z12 0.002011 0.44555 2.94118
13 1AJ8 CIT 0.02458 0.40531 2.96496
14 5CSD ACD 0.01257 0.40433 3.14465
15 5AZC PGT 0.02033 0.41905 3.4904
16 1M2Z BOG 0.01174 0.42251 3.50195
17 2HHP FLC 0.02284 0.4089 3.58491
18 4AVB CMP 0.01811 0.40059 3.6036
19 3KFF XBT 0.01138 0.42323 3.7037
20 3KFF ZBT 0.01138 0.42323 3.7037
21 2XN5 FUN 0.007148 0.42427 4
22 4X8D AVI 0.02477 0.40569 4.02685
23 3R9V DXC 0.0004035 0.45064 4.1958
24 1DL2 NAG 0.005349 0.40384 4.30528
25 4I9B 1KA 0.001445 0.42751 4.44874
26 5K53 STE 0.00287 0.41883 4.58015
27 3KP6 SAL 0.0108 0.40765 4.63576
28 3AIH BMA MAN MAN 0.02032 0.40756 4.83871
29 3TL1 JRO 0.02797 0.40291 5.03145
30 4JOB TLA 0.006341 0.41505 5.05051
31 3W54 RNB 0.01443 0.40166 5.16717
32 2GN2 C5P 0.01796 0.41908 5.26316
33 3WCA FPS 0.008621 0.40117 5.75342
34 1NF8 BOG 0.001895 0.47457 5.7971
35 4XNV BUR 0.04427 0.40036 6.17577
36 4RC8 STE 0.0005424 0.44178 6.30631
37 2VSU V55 0.02578 0.40066 6.54545
38 1X8D RNS 0.01854 0.41222 6.73077
39 1FUI FOC 0.02289 0.40972 6.80628
40 4RW3 TDA 0.03678 0.42418 6.95364
41 5L2J 6UL 0.01526 0.41766 8.16327
42 5L2J 70E 0.01621 0.41766 8.16327
43 2LBD REA 0.00434 0.40794 8.2397
44 3RGA ILD 0.004948 0.40396 8.48057
45 3FAL REA 0.008873 0.41157 8.64662
46 4IBF 1D5 0.008637 0.41212 9.30233
47 2I0D MUT 0.03436 0.40109 10.101
48 3G08 FEE 0.02652 0.40053 11.1111
49 2IYG FMN 0.01662 0.4024 11.2903
50 5DCH 1YO 0.01369 0.41917 11.4583
51 1YRX FMN 0.01501 0.40085 11.5702
52 2XCM ADP 0.007283 0.41559 12.1622
53 1XVB 3BR 0.01457 0.40906 12.3529
54 4K7O EKZ 0.02677 0.40252 13.0952
55 5V4R MGT 0.01034 0.43006 13.5802
56 3WBG 2AN 0.01066 0.40421 13.7255
57 3L1N PLM 0.01274 0.42069 13.9175
58 2Q4X HMH 0.03435 0.40013 14.0271
59 1JGS SAL 0.0242 0.40422 15.2174
60 1DTL BEP 0.01235 0.40861 21.7391
61 1UO5 PIH 0.01182 0.42727 23.5294
62 2Y0I AKG 0.02383 0.40796 23.8095
63 5IR4 ZPE 0.00000009629 0.63405 38.918
64 1JNQ EGT 0.000001165 0.57766 39.4415
Pocket No.: 2; Query (leader) PDB : 3RDE; Ligand: OYP; Similar sites found: 17
This union binding pocket(no: 2) in the query (biounit: 3rde.bio4) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1FC4 AKB PLP 0.00826 0.40067 2.24439
2 2EVL GAL SPH EIC 0.01089 0.42038 2.39234
3 3H0A D30 0.004887 0.41196 2.94118
4 3G9E RO7 0.01109 0.40423 2.95203
5 3KO0 TFP 0.02681 0.40697 2.9703
6 3Q8G PEE 0.0245 0.40467 3.125
7 5LGA 6VH 0.008958 0.40946 3.33333
8 4MNS 2AX 0.02292 0.40228 3.77358
9 4ZOM 4Q3 0.03537 0.40682 4
10 3PEV IHP 0.007658 0.42591 4.3771
11 5AAV GW5 0.02172 0.40783 4.7619
12 2PW0 TRC 0.01331 0.42175 5.54156
13 4HIA FMN 0.01378 0.40117 5.68182
14 3P9T TCL 0.01885 0.40193 5.93607
15 3KDU NKS 0.02403 0.40133 6.13718
16 3AQT RCO 0.02621 0.40413 8.57143
17 1TUV VK3 0.01192 0.40319 17.5439
Pocket No.: 3; Query (leader) PDB : 3RDE; Ligand: OYP; Similar sites found: 9
This union binding pocket(no: 3) in the query (biounit: 3rde.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5B4B LP5 0.007498 0.40375 3.62903
2 5UC9 MYR 0.02555 0.40523 5.30973
3 4B7P 9UN 0.01912 0.40164 6.08696
4 1ZGA HMK 0.01327 0.4071 6.72269
5 4F4S EFO 0.0222 0.40815 9.21053
6 2IOR ADP 0.02229 0.40806 9.3617
7 3GXO MQA 0.0191 0.40726 10.0271
8 4CYD CMP 0.01169 0.40238 14.6667
9 4MA7 P2Z 0.0219 0.40428 16.4319
Pocket No.: 4; Query (leader) PDB : 3RDE; Ligand: OYP; 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: 3rde.bio5) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3RDE; Ligand: OYP; 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: 3rde.bio5) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3RDE; Ligand: OYP; 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: 3rde.bio5) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3RDE; Ligand: OYP; 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: 3rde.bio5) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3RDE; Ligand: OYP; Similar sites found: 5
This union binding pocket(no: 8) in the query (biounit: 3rde.bio3) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3V1S 0LH 0.01445 0.41431 1.7452
2 5EW9 5VC 0.04625 0.4087 3.32103
3 2CB8 MYA 0.03295 0.40239 4.5977
4 4URG C2E 0.01628 0.41476 7.78443
5 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.03325 0.40055 8.16327
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