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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 1443 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 1205 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 1039 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 PAM 0.488889 0.956522
11 NER 0.488889 0.956522
12 VCA 0.488889 0.956522
13 ELA 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 with APoc: 205
This union binding pocket(no: 1) in the query (biounit: 5csd.bio4) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 1UO4 PIH None
3 5XJ7 87O None
4 3F8C HT1 None
5 4J24 EST None
6 3GF2 SAL None
7 4J26 EST None
8 1XQP 8HG None
9 1ZEI CRS None
10 5X13 HC4 None
11 4O4Z N2O None
12 2YJD YJD None
13 4WG0 CHD None
14 3OLL EST None
15 4XCP PLM None
16 5XJD 87L None
17 4V1F BQ1 None
18 1ECM TSA None
19 1YYE 196 None
20 3RET SAL None
21 5Y02 HBX None
22 5C1M OLC None
23 3RET PYR None
24 1RV1 IMZ None
25 1L0I PSR None
26 2UXI G50 None
27 6AYH C3G None
28 3GN8 DEX None
29 1OYF MHN None
30 5Y02 MXN None
31 3V2Q PLM None
32 1U3R 338 None
33 6BJO DUY None
34 2GBB CIT None
35 5UFS 1TA None
36 3G5K BB2 None
37 4HBM 0Y7 None
38 1MID LAP None
39 1Q3A NGH None
40 4M51 BEZ 1.25786
41 4MGA 27L 1.88679
42 4MG9 27K 1.88679
43 4TV1 36M 1.88679
44 4MGD 27N 1.88679
45 5DX3 EST 1.88679
46 5DXG EST 1.88679
47 3UUD EST 1.88679
48 5HYR EST 1.88679
49 5WGD EST 1.88679
50 2QCX PF1 1.88679
51 4MGB XDH 1.88679
52 2QA8 GEN 1.88679
53 2GWH PCI 1.88679
54 4RW3 PLM 1.88679
55 4MG8 27J 1.88679
56 3UUA 0CZ 1.88679
57 4TUZ 36J 1.88679
58 1TO9 HMH 1.88679
59 3UU7 2OH 1.88679
60 5K52 OCD 1.88679
61 3FAL REA 1.88679
62 4EKQ NPO 1.88679
63 2QZO KN1 1.88679
64 4RW3 TDA 1.88679
65 5DXE EST 1.88679
66 5WGQ EST 1.88679
67 4YEE 4CQ 2.22222
68 1J78 VDY 2.51572
69 3TKY N7I 2.51572
70 3SQP 3J8 2.51572
71 2YVE MBT 2.51572
72 2OHV NHL 3.14465
73 4Z9D NAD 3.14465
74 3T03 3T0 3.14465
75 3W54 RNB 3.14465
76 3P9T TCL 3.14465
77 1Q1Y BB2 3.14465
78 5Y24 GLY MET PRO ARG GLY ALA 3.14465
79 2PRG BRL 3.14465
80 4UCC ZKW 3.77358
81 5X80 SAL 3.77358
82 1RE0 AFB 3.77358
83 2F7A BEZ 3.77358
84 3RS8 ALA TRP LEU PHE GLU ALA 3.77358
85 6BYM HC3 3.77358
86 5CHR 4NC 4.37956
87 6BVM EBV 4.40252
88 5N7O 69Y 4.40252
89 3O7U O7U 4.40252
90 4UMJ BFQ 4.40252
91 6BVK EAV 4.40252
92 1JPA ANP 4.40252
93 4URX FK1 4.40252
94 3BEO UDP 4.40252
95 5V3Y 5V8 4.40252
96 3WFD AXO 4.79452
97 3QDW NDG 4.8951
98 3QDY CBS 4.8951
99 3QDX CBS 4.8951
100 3QDU CBS CBS 4.8951
101 3QDV NDG 4.8951
102 5LWY OLB 5.03145
103 1KYZ FER 5.03145
104 5A4W QCT 5.03145
105 2BOY BHO 5.03145
106 5HCV 60R 5.03145
107 5LX9 OLB 5.03145
108 4F4S EFO 5.26316
109 3KP6 SAL 5.29801
110 2IYG FMN 5.64516
111 5VRH OLB 5.66038
112 4YMU ARG 5.66038
113 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 5.71429
114 1MT1 AG2 5.76923
115 1YRX FMN 5.78512
116 1JGS SAL 5.7971
117 5AZC PGT 6.28931
118 5AHS SIN 6.28931
119 4WGF HX2 6.28931
120 1U25 IHS 6.28931
121 1CZA ADP 6.28931
122 4NKW PLO 6.28931
123 1DTL BEP 6.28931
124 1HSL HIS 6.28931
125 3AWJ COA 6.28931
126 1Q7E MET 6.28931
127 6BMS PLM 6.28931
128 3KYQ DPV 6.91824
129 2Q8G AZX 6.91824
130 1M2Z DEX 6.91824
131 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 6.91824
132 3B6O TMP 6.91824
133 5TDU PCR 7.14286
134 3RMK BML 7.22892
135 5OCA 9QZ 7.54717
136 3UG4 AHR 7.54717
137 6BMM OLB 7.54717
138 6A5Y 9CR 7.54717
139 5IM3 DTP 7.54717
140 3OKI OKI 7.54717
141 5UC9 MYR 7.54717
142 3RY9 1CA 8.1761
143 1GVE CIT 8.1761
144 2XN3 ID8 8.1761
145 6AP8 BNY 8.1761
146 3WGC PLG 8.1761
147 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 8.40336
148 1GUX ASP LEU TYR CYS TYR GLU GLN LEU ASN 8.55263
149 4INW 1EY 8.57143
150 1J1R ADE 8.80503
151 4UBS DIF 8.80503
152 4S00 AKR 8.80503
153 4OAR 2S0 9.43396
154 5K53 STE 9.43396
155 4DE2 DN3 9.43396
156 2QJY UQ2 9.43396
157 1AJ8 CIT 9.43396
158 3DLS ADP 9.43396
159 5A86 D7E 9.43396
160 1A05 IPM 10.0629
161 2HFK E4H 10.0629
162 2IBZ UQ6 10.0629
163 5NM7 GLY 10.6918
164 5OPM DTP 10.6918
165 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 10.6918
166 1Y75 NAG 11.0169
167 4F06 PHB 11.9497
168 2CDC XYS 12.5786
169 1ZED PNP 12.5786
170 6CB2 OLC 12.5786
171 4OB6 S2T 12.5786
172 5W7B MYR 12.766
173 2VDY HCY 13.2075
174 5L0R UDP 13.2075
175 5EE7 5MV 13.2075
176 4MRP GSH 13.2075
177 3HP9 CF1 13.8365
178 2UW1 GVM 13.8365
179 2CHT TSA 14.1732
180 4Q0A 4OA 14.4654
181 1JAY F42 14.4654
182 5DMM HCS 14.4654
183 1DKF OLA 14.4654
184 3OBT SLB 15.0943
185 2YFB SIN 15.7233
186 1T0S BML 15.7233
187 3G58 988 16.3522
188 5ZCO CHD 17.3469
189 5W97 CHD 17.3469
190 5ZCO PGV 17.3469
191 5ZCO PEK 17.3469
192 5Z84 CHD 17.3469
193 5Z84 PEK 17.3469
194 2DYR PGV 17.3469
195 2Y69 CHD 17.4603
196 5J32 IPM 17.6101
197 4YSX E23 18.239
198 2O5L MNR 18.3007
199 5FPE 3TR 18.8679
200 1I0B PEL 19.4969
201 2BCG GER 22.0126
202 5OLK DTP 22.6415
203 1XMY ROL 25.7862
204 4OGQ 7PH 29.0323
205 4OGQ 2WD 29.0323
Pocket No.: 2; Query (leader) PDB : 5CSD; Ligand: ACD; Similar sites found with APoc: 168
This union binding pocket(no: 2) in the query (biounit: 5csd.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 5UGW GSH None
2 6C1R EFD None
3 1FK5 OLA None
4 5C1M CLR None
5 1P0Z FLC None
6 3ECN IBM None
7 1UVC STE None
8 4E2J MOF None
9 1RTW MP5 None
10 4ZGM 32M None
11 3T2W BTN None
12 3TL1 JRO None
13 1ELW GLY PRO THR ILE GLU GLU VAL ASP None
14 4JZB P2H None
15 2PX6 DH9 None
16 2Q1H AS4 None
17 5UC1 486 None
18 2WH8 II2 None
19 5CYV WCA None
20 1TW4 CHD None
21 3FS1 MYR None
22 1X0P FAD None
23 1OW4 2AN None
24 5C1M 4VO None
25 3O94 NCA 1.25786
26 4OIT MAN 1.76991
27 5M36 9SZ 1.88679
28 3ROE THM 1.88679
29 4MG7 27H 1.88679
30 2Z9I GLY ALA THR VAL 1.88679
31 5BQS 4VN 1.88679
32 5M37 9SZ 1.88679
33 5EY0 ILE 1.88679
34 2Y7P SAL 1.88679
35 3DBX PLM 1.88679
36 1L6O SER LEU LYS LEU MET THR THR VAL 2.10526
37 2BHW NEX 2.51572
38 1J78 OLA 2.51572
39 3NB0 G6P 2.51572
40 3ET1 ET1 2.51572
41 3V78 ET 2.88462
42 2HFP NSI 3.14465
43 5U9J GER 3.14465
44 1GJW GLC 3.14465
45 3HX3 RET 3.14465
46 3G9E RO7 3.14465
47 3RDE OYP 3.14465
48 3E3U NVC 3.14465
49 2X2M X2M 3.14465
50 1FM9 9CR 3.14465
51 3E70 GDP 3.77358
52 1ZPD CIT 3.77358
53 5JF2 SF7 3.77358
54 4EOX 0S5 3.77358
55 1S17 GNR 3.77358
56 6BVI EC4 4.40252
57 6BVJ EAS 4.40252
58 6BVL EBY 4.40252
59 5FUS DAO 4.40252
60 4DC2 ADE 4.40252
61 3F7Z 34O 4.40252
62 3HLX PQQ 4.40252
63 3B9Z CO2 4.40252
64 1MRH FMC 4.40252
65 4AIG FLX 4.40252
66 2XN2 GLA 4.40252
67 1SBR VIB 4.40252
68 6D5H FV7 4.40252
69 6AYI C3G 4.40252
70 4QOM PYG 4.40252
71 5V03 658 4.69799
72 3KU0 ADE 5.03145
73 2O1O RIS 5.03145
74 1EBL COA 5.03145
75 1QCI ADE 5.03145
76 6GSG RCO 5.03145
77 4UDB CV7 5.03145
78 1VR0 3SL 5.03145
79 5IXK 6EW 5.03145
80 2A3I C0R 5.03145
81 4RC8 STE 5.66038
82 3TDC 0EU 5.66038
83 2QQD AG2 5.66038
84 4B1X LAB 5.66038
85 5ZZB LAB 5.66038
86 2BJ4 OHT 5.66038
87 2QQC AG2 5.66038
88 6C4A PYR 5.66038
89 1N13 AG2 5.76923
90 3N7S 3N7 6.08696
91 3BJC WAN 6.28931
92 3SHZ 5CO 6.28931
93 4IA6 EIC 6.28931
94 2QES ADE 6.28931
95 4COL DTP 6.28931
96 2WEL K88 6.28931
97 3CHT 4NB 6.28931
98 6FS8 E4Z 6.28931
99 4DR9 BB2 6.28931
100 4X7Q 3YR 6.28931
101 2ZV2 609 6.28931
102 5EZ1 ICB 6.91824
103 5ZYN FMN 6.91824
104 1M2Z BOG 6.91824
105 4IP7 FLC 6.91824
106 4LSJ LSJ 6.91824
107 5F5N 5VD 6.91824
108 5CXI 5TW 6.91824
109 4P6X HCY 6.91824
110 1XZ3 ICF 7.54717
111 4OUE IPT 7.54717
112 1DL2 NAG NAG BMA 7.54717
113 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 7.54717
114 4Q9M 2ZW 7.54717
115 3BF8 MLA 7.54717
116 1LSH PLD 7.54717
117 3RE4 TO1 7.54717
118 3R9C ECL 7.54717
119 5ICK FEZ 7.54717
120 3ZDS OMD 8.1761
121 6AP6 TLF 8.1761
122 4DK7 0KS 8.1761
123 5U98 1KX 8.1761
124 1XVB 3BR 8.80503
125 3LE7 ADE 8.80503
126 1LOX RS7 8.80503
127 1O6U PLM 8.80503
128 1P72 THM 8.80503
129 1RZM E4P 8.80503
130 4BHN BH9 8.80503
131 5UTQ OAN 8.80503
132 1NU4 MLA 9.27835
133 4DDY DN6 9.43396
134 3ETG GWD 9.43396
135 1BRW URA 10.0629
136 4Y8D 49J 10.0629
137 1EZV UQ6 10.0629
138 5K21 6QF 10.6383
139 1TV5 N8E 10.6918
140 3BXD INS 10.6918
141 1FCH TYR GLN SER LYS LEU 11.3208
142 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 11.3208
143 1R6N 434 11.9497
144 2HZL PYR 11.9497
145 4YC9 4C1 11.9497
146 3GUZ PAF 12.5786
147 2GTE VA 12.9032
148 1V6A TRE 13.2075
149 3WUC GLC GAL 13.8686
150 1NF8 BOG 14.4654
151 3AI3 SOE 14.4654
152 1SJD NPG 14.4654
153 5K13 6Q7 14.4654
154 6AZQ C5J 15.0943
155 2OKL BB2 16.3522
156 6C0B PAM 16.6667
157 2DYS PGV 17.3469
158 5Z84 TGL 17.3469
159 1VG0 GER 17.6101
160 3RLF MAL 18.239
161 4V2O CLQ 18.2927
162 6MVU K4V 18.8679
163 5MBC FMN 18.8679
164 4DM8 REA 20.7547
165 1B4B ARG 22.5352
166 5YEE LAB 27.2059
167 4OGQ 1O2 29.0323
168 2RH1 CLR 37.1069
Pocket No.: 3; Query (leader) PDB : 5CSD; Ligand: ACD; Similar sites found with APoc: 35
This union binding pocket(no: 3) in the query (biounit: 5csd.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 4WH9 3M8 None
2 4K10 NI9 None
3 2Z9V PXM None
4 5MT9 SRO None
5 4MC3 28U None
6 6HDT BTN None
7 3SFI 3SF 1.25786
8 4HEE 14R 3.14465
9 4XDY HIO 3.14465
10 1RDT L79 3.14465
11 6IIU A8X 3.14465
12 4Q86 AMP 3.77358
13 5B4B LP5 3.77358
14 6F8A HIS 3.77358
15 4GNC ASO 4.40252
16 6B9T 2HE 4.40252
17 5U5G 7VD 4.40252
18 5LWY OLA 5.03145
19 2DUA OXL 5.66038
20 3MDV CL6 5.66038
21 3G4Q MCH 6.16438
22 1LNX URI 6.17284
23 3G5N PB2 6.28931
24 1ESW ACR 6.91824
25 3HYW DCQ 6.91824
26 1NHZ 486 6.91824
27 4IN9 SER TRP PHE PRO 7.54717
28 3I7S PYR 8.1761
29 1XVB BHL 8.80503
30 4ZVC BEZ 11.1111
31 3VMG 9CA 11.3208
32 6F3G CJN 13.8365
33 5Z84 PGV 17.3469
34 5XXH E0D 18.0451
35 5Y86 HRM 22.0126
Pocket No.: 4; Query (leader) PDB : 5CSD; Ligand: ACD; Similar sites found with APoc: 10
This union binding pocket(no: 4) in the query (biounit: 5csd.bio2) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 4E70 N7I None
2 5B0I BOG 1.88679
3 5ERM 210 3.77358
4 1O9U ADZ 4.40252
5 1JNQ EGT 5.03145
6 1N2A GTS 6.91824
7 6FBA D48 7.54717
8 1I7Q BEZ 7.54717
9 5L0S UDP 13.2075
10 3JZB 4HY 24.5283
Pocket No.: 5; Query (leader) PDB : 5CSD; Ligand: ACD; Similar sites found with APoc: 6
This union binding pocket(no: 5) in the query (biounit: 5csd.bio2) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 2F99 AKV None
2 5EY0 GTP 1.88679
3 5VGS 9A4 2.54777
4 1ZGA HMK 3.14465
5 4CCW VKC 11.9497
6 3KDJ A8S 13.8365
Pocket No.: 6; Query (leader) PDB : 5CSD; Ligand: ACD; Similar sites found with APoc: 24
This union binding pocket(no: 6) in the query (biounit: 5csd.bio3) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 2Z77 NCA None
2 4GGZ BTN None
3 3SP6 IL2 2.51572
4 3ET3 ET1 3.14465
5 5WAN URA 3.77358
6 3WBG 2AN 3.92157
7 2W3L DRO 4.16667
8 1KUK PCA LYS TRP 4.40252
9 5L7G 6QE 5.03145
10 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 5.03145
11 2JAP J01 5.03145
12 1G27 BB1 5.03145
13 1S9D AFB 5.66038
14 1M2X MCO 6.28931
15 4DYO SD4 6.28931
16 1UOU CMU 6.91824
17 4A38 BZS 7.54717
18 2YIV YIV 7.54717
19 6FEA HCA 8.1761
20 4YUS FMN 8.80503
21 4C6H HE2 10.0629
22 4WKI 3PW 13.2075
23 3TTM PUT 15.0943
24 3OF1 CMP 16.9811
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