Receptor
PDB id Resolution Class Description Source Keywords
5CSD 1.45 Å NON-ENZYME: OTHER LIGAND BINDING DOMAIN 2 OF PENICILLIUM MARNEFFEI MP1 PROTEIN COMPLEX WITH ARACHIDONIC ACIDS TALAROMYCES MARNEFFEI PM1 ARACHIDONIC ACID LIGAND BINDING DOMAIN LIPID BINDING PROTE
Ref.: TALAROMYCES MARNEFFEI MP1P IS A VIRULENCE FACTOR TH AND SEQUESTERS A KEY PROINFLAMMATORY LIPID TO DAMPE INNATE IMMUNE RESPONSE CELL CHEM BIOL V. 24 182 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACD D:201;
B:202;
A:201;
B:201;
A:202;
C:201;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
Kd = 2.3 uM
304.467 C20 H32 O2 CCCCC...
GOL D:200;
C:200;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5CSD 1.45 Å NON-ENZYME: OTHER LIGAND BINDING DOMAIN 2 OF PENICILLIUM MARNEFFEI MP1 PROTEIN COMPLEX WITH ARACHIDONIC ACIDS TALAROMYCES MARNEFFEI PM1 ARACHIDONIC ACID LIGAND BINDING DOMAIN LIPID BINDING PROTE
Ref.: TALAROMYCES MARNEFFEI MP1P IS A VIRULENCE FACTOR TH AND SEQUESTERS A KEY PROINFLAMMATORY LIPID TO DAMPE INNATE IMMUNE RESPONSE CELL CHEM BIOL V. 24 182 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5CSD Kd = 2.3 uM ACD C20 H32 O2 CCCCCC=C/C....
2 5FB7 Kd = 2.3 uM ACD C20 H32 O2 CCCCCC=C/C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5CSD Kd = 2.3 uM ACD C20 H32 O2 CCCCCC=C/C....
2 5FB7 Kd = 2.3 uM ACD C20 H32 O2 CCCCCC=C/C....
3 3L1N Kd = 6.34 uM PLM C16 H32 O2 CCCCCCCCCC....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5CSD Kd = 2.3 uM ACD C20 H32 O2 CCCCCC=C/C....
2 5FB7 Kd = 2.3 uM ACD C20 H32 O2 CCCCCC=C/C....
3 3L1N Kd = 6.34 uM PLM C16 H32 O2 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACD; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 ACD 1 1
2 EPA 0.725 0.869565
3 EIC 0.714286 1
4 LM8 0.68 0.958333
5 OCR 0.584906 0.884615
6 LNL 0.574468 0.913043
7 1AG 0.54717 0.647059
8 EAH 0.491525 0.884615
9 OLA 0.488889 0.956522
10 VCA 0.488889 0.956522
11 ELA 0.488889 0.956522
12 NER 0.488889 0.956522
13 PAM 0.488889 0.956522
14 MYZ 0.466667 0.913043
15 HXA 0.466667 0.782609
16 DJ3 0.460317 0.741935
17 ODD 0.458333 1
18 PTG 0.411765 0.69697
19 6NA 0.410256 0.826087
20 LEA 0.405405 0.73913
21 SHV 0.4 0.869565
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5CSD; Ligand: ACD; Similar sites found: 78
This union binding pocket(no: 1) in the query (biounit: 5csd.bio4) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ZEI CRS 0.004601 0.46025 None
2 2YJD YJD 0.003612 0.44265 None
3 1ECM TSA 0.01318 0.43103 None
4 3V2Q PLM 0.001466 0.42317 None
5 3RET PYR 0.01273 0.41987 None
6 3RET SAL 0.01273 0.41987 None
7 4E2J MOF 0.006907 0.41559 None
8 1U3R 338 0.01314 0.41231 None
9 5UFS 1TA 0.01168 0.40263 None
10 4HBM 0Y7 0.03968 0.40197 None
11 2GBB CIT 0.04746 0.4014 None
12 2UXI G50 0.01936 0.4013 None
13 1FK5 OLA 0.01326 0.40023 None
14 4MG9 27K 0.002683 0.47289 1.88679
15 4MGA 27L 0.003411 0.46926 1.88679
16 5DX3 EST 0.001776 0.46659 1.88679
17 3UUD EST 0.002065 0.45868 1.88679
18 4MGB XDH 0.002428 0.44685 1.88679
19 4RW3 PLM 0.02314 0.43613 1.88679
20 3UUA 0CZ 0.01673 0.42146 1.88679
21 4TUZ 36J 0.01438 0.42095 1.88679
22 3UU7 2OH 0.04092 0.4087 1.88679
23 4RW3 TDA 0.01351 0.40638 1.88679
24 5DXE EST 0.02432 0.40597 1.88679
25 5HYR EST 0.02536 0.40507 1.88679
26 4YEE 4CQ 0.04269 0.40942 2.22222
27 1J78 VDY 0.01461 0.42866 2.51572
28 3SQP 3J8 0.04313 0.40949 2.51572
29 3P9T TCL 0.0232 0.41411 3.14465
30 1Q1Y BB2 0.01791 0.41255 3.14465
31 2PRG BRL 0.01893 0.4048 3.14465
32 4UCC ZKW 0.008977 0.43377 3.77358
33 2F7A BEZ 0.03257 0.41826 3.77358
34 5CHR 4NC 0.01645 0.43245 4.37956
35 1JPA ANP 0.0204 0.40627 4.40252
36 3WFD AXO 0.002469 0.46336 4.79452
37 1KYZ FER 0.02145 0.42624 5.03145
38 5HCV 60R 0.01092 0.40972 5.03145
39 3KP6 SAL 0.001969 0.47304 5.29801
40 5VRH OLB 0.01212 0.43998 5.66038
41 4YMU ARG 0.03178 0.41247 5.66038
42 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.007966 0.43808 5.71429
43 5AHS SIN 0.006644 0.45157 6.28931
44 1U25 IHS 0.03112 0.41951 6.28931
45 1CZA ADP 0.02828 0.41894 6.28931
46 3KYQ DPV 0.006497 0.45216 6.91824
47 1M2Z DEX 0.005438 0.42344 6.91824
48 3BZF VAL MET ALA PRO ARG ALA LEU LEU LEU 0.001996 0.40776 6.91824
49 3B6O TMP 0.04372 0.40712 6.91824
50 5OCA 9QZ 0.001075 0.51754 7.54717
51 3OKI OKI 0.01566 0.40261 7.54717
52 5UC9 MYR 0.04512 0.40259 7.54717
53 3RY9 1CA 0.007769 0.42308 8.1761
54 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.006412 0.40048 8.40336
55 1GUX ASP LEU TYR CYS TYR GLU GLN LEU ASN 0.01921 0.40768 8.55263
56 4INW 1EY 0.01225 0.41374 8.57143
57 1J1R ADE 0.03286 0.41564 8.80503
58 4UBS DIF 0.0352 0.41191 8.80503
59 5K53 STE 0.004763 0.42604 9.43396
60 2QJY UQ2 0.04514 0.40842 9.43396
61 5A86 D7E 0.04713 0.40156 9.43396
62 1A05 IPM 0.003321 0.47092 10.0629
63 2IBZ UQ6 0.01033 0.41081 10.0629
64 1Y75 NAG 0.0373 0.40702 11.0169
65 2GTE VA 0.008806 0.40518 12.9032
66 5L0R UDP 0.01144 0.4119 13.2075
67 5EE7 5MV 0.0394 0.41036 13.2075
68 4MRP GSH 0.04568 0.40852 13.2075
69 3HP9 CF1 0.0102 0.4423 13.8365
70 5DMM HCS 0.0358 0.41519 14.4654
71 1DKF OLA 0.02124 0.40888 14.4654
72 3OBT SLB 0.01733 0.40112 15.0943
73 2YFB SIN 0.0018 0.44735 15.7233
74 1T0S BML 0.01732 0.4311 15.7233
75 3G58 988 0.03104 0.40754 16.3522
76 2Y69 CHD 0.04358 0.40745 17.4603
77 5J32 IPM 0.004782 0.46193 17.6101
78 4YSX E23 0.02835 0.41744 18.239
Pocket No.: 2; Query (leader) PDB : 5CSD; Ligand: ACD; Similar sites found: 72
This union binding pocket(no: 2) in the query (biounit: 5csd.bio1) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5UGW GSH 0.001973 0.51365 None
2 4WG0 CHD 0.01024 0.43466 None
3 1P0Z FLC 0.0179 0.43287 None
4 4XCP PLM 0.02141 0.42316 None
5 1RTW MP5 0.02927 0.41961 None
6 5TPX 7H7 0.03092 0.41883 None
7 3ECN IBM 0.02266 0.41621 None
8 4UY1 TJM 0.02664 0.41393 None
9 3TL1 JRO 0.03914 0.41263 None
10 2Q1H AS4 0.01408 0.41079 None
11 2WH8 II2 0.03033 0.40745 None
12 3G5K BB2 0.02628 0.40403 None
13 4JZB P2H 0.03614 0.40353 None
14 1TW4 CHD 0.03821 0.40229 None
15 1OW4 2AN 0.03964 0.40146 None
16 4MG7 27H 0.00582 0.43224 1.88679
17 2Z9I GLY ALA THR VAL 0.01966 0.43127 1.88679
18 5BQS 4VN 0.01209 0.4171 1.88679
19 2QZO KN1 0.01138 0.41512 1.88679
20 3DBX PLM 0.02892 0.4085 1.88679
21 1J78 OLA 0.02553 0.4159 2.51572
22 5U9J GER 0.02043 0.42819 3.14465
23 3HX3 RET 0.0194 0.4073 3.14465
24 3RDE OYP 0.01257 0.40433 3.14465
25 3E3U NVC 0.03057 0.40394 3.14465
26 1FM9 9CR 0.01988 0.4009 3.14465
27 5JF2 SF7 0.01474 0.40986 3.77358
28 1S17 GNR 0.01978 0.40388 3.77358
29 5FUS DAO 0.01679 0.42059 4.40252
30 1MRH FMC 0.03724 0.41382 4.40252
31 1SBR VIB 0.04496 0.40929 4.40252
32 3KU0 ADE 0.009621 0.44824 5.03145
33 5LX9 OLB 0.008453 0.4318 5.03145
34 2O1O RIS 0.02287 0.4258 5.03145
35 1QCI ADE 0.03639 0.41438 5.03145
36 5LWY OLB 0.02045 0.41269 5.03145
37 4UDB CV7 0.006276 0.4119 5.03145
38 5IXK 6EW 0.01605 0.40516 5.03145
39 2A3I C0R 0.01552 0.403 5.03145
40 3TDC 0EU 0.02865 0.43912 5.66038
41 2QQD AG2 0.03248 0.41711 5.66038
42 4B1X LAB 0.03645 0.41043 5.66038
43 2BJ4 OHT 0.01481 0.40678 5.66038
44 1YRX FMN 0.02164 0.40816 5.78512
45 3N7S 3N7 0.02624 0.43036 6.08696
46 3SHZ 5CO 0.006646 0.44536 6.28931
47 2QES ADE 0.01226 0.4401 6.28931
48 3CHT 4NB 0.04221 0.41277 6.28931
49 4X7Q 3YR 0.0258 0.40764 6.28931
50 2ZV2 609 0.04226 0.40338 6.28931
51 5EZ1 ICB 0.03541 0.41779 6.91824
52 5F5N 5VD 0.03305 0.40553 6.91824
53 4OUE IPT 0.01676 0.42942 7.54717
54 1DL2 NAG NAG BMA 0.01135 0.42767 7.54717
55 3BF8 MLA 0.03 0.417 7.54717
56 4Q9M 2ZW 0.009714 0.41517 7.54717
57 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.001433 0.41413 7.54717
58 5ICK FEZ 0.02359 0.40028 7.54717
59 3OGN 3OG 0.01803 0.41204 8.06452
60 4DK7 0KS 0.0159 0.40832 8.1761
61 3LE7 ADE 0.02059 0.43057 8.80503
62 5UTQ OAN 0.02763 0.40296 8.80503
63 3ETG GWD 0.02785 0.40279 9.43396
64 2HFK E4H 0.01242 0.44003 10.0629
65 1BRW URA 0.02596 0.42371 10.0629
66 4Y8D 49J 0.03665 0.41421 10.0629
67 1TV5 N8E 0.02085 0.43024 10.6918
68 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 0.004305 0.4057 11.3208
69 4Q0A 4OA 0.02237 0.40137 14.4654
70 2OKL BB2 0.02575 0.4014 16.3522
71 1VG0 GER 0.0379 0.40246 17.6101
72 5MBC FMN 0.03142 0.40021 18.8679
Pocket No.: 3; Query (leader) PDB : 5CSD; Ligand: ACD; 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: 5csd.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5CSD; Ligand: ACD; Similar sites found: 6
This union binding pocket(no: 4) in the query (biounit: 5csd.bio2) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3O94 NCA 0.03079 0.41659 1.25786
2 1JNQ EGT 0.02711 0.40033 5.03145
3 3G4Q MCH 0.02245 0.41414 6.16438
4 1NHZ 486 0.0208 0.4 6.91824
5 1VPD TLA 0.03142 0.41824 7.54717
6 5L0S UDP 0.01097 0.41276 13.2075
Pocket No.: 5; Query (leader) PDB : 5CSD; Ligand: ACD; 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: 5csd.bio2) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5CSD; Ligand: ACD; Similar sites found: 15
This union binding pocket(no: 6) in the query (biounit: 5csd.bio3) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WH9 3M8 0.01023 0.44614 None
2 1X0P FAD 0.01977 0.41145 None
3 4GGZ BTN 0.03136 0.40479 None
4 4M8E 29V 0.01191 0.40332 None
5 4POJ 2VP 0.01139 0.40145 None
6 3SP6 IL2 0.01048 0.41474 2.51572
7 1RDT L79 0.00529 0.4251 3.14465
8 3WBG 2AN 0.02613 0.40221 3.92157
9 2W3L DRO 0.03923 0.41157 4.16667
10 2JAP J01 0.04851 0.40186 5.03145
11 1G27 BB1 0.0236 0.40126 5.03145
12 1S9D AFB 0.0175 0.42149 5.66038
13 4C6H HE2 0.01601 0.43199 10.0629
14 4WKI 3PW 0.02298 0.41166 13.2075
15 4V2O CLQ 0.04671 0.40274 18.2927
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