Receptor
PDB id Resolution Class Description Source Keywords
1L0I 1.2 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF BUTYRYL-ACP I62M MUTANT ESCHERICHIA COLI ACYL CARRIER PROTEIN ACYL CHAIN BINDING FATTY ACID BIOSYNTLIPID TRANSPORT
Ref.: X-RAY CRYSTALLOGRAPHIC STUDIES ON BUTYRYL-ACP REVEA FLEXIBILITY OF THE STRUCTURE AROUND A PUTATIVE ACYL BINDING SITE STRUCTURE V. 10 825 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CAC A:1003;
Invalid;
none;
submit data
136.989 C2 H6 As O2 C[As]...
NA A:1001;
Invalid;
none;
submit data
22.99 Na [Na+]
PSR A:78;
Valid;
none;
submit data
428.438 C15 H29 N2 O8 P S CCCC(...
ZN A:1002;
A:1004;
A:1005;
A:1006;
A:1007;
A:1008;
A:1009;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1L0I 1.2 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF BUTYRYL-ACP I62M MUTANT ESCHERICHIA COLI ACYL CARRIER PROTEIN ACYL CHAIN BINDING FATTY ACID BIOSYNTLIPID TRANSPORT
Ref.: X-RAY CRYSTALLOGRAPHIC STUDIES ON BUTYRYL-ACP REVEA FLEXIBILITY OF THE STRUCTURE AROUND A PUTATIVE ACYL BINDING SITE STRUCTURE V. 10 825 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 1L0I - PSR C15 H29 N2 O8 P S CCCC(=O)SC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 1L0I - PSR C15 H29 N2 O8 P S CCCC(=O)SC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 141 families.
1 1L0I - PSR C15 H29 N2 O8 P S CCCC(=O)SC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PSR; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 PSR 1 1
2 H2V 0.779412 0.967213
3 PNS 0.647059 0.966667
4 N7E 0.571429 0.876923
5 PAZ 0.567164 0.852459
6 S2N 0.561798 0.921875
7 4PS 0.519481 0.966667
8 SH3 0.511364 0.77027
9 BCO 0.463415 0.689655
10 3B2 0.446602 0.763158
11 OPI 0.428571 0.774194
12 PN4 0.407895 0.774194
13 HXC 0.401515 0.674157
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1L0I; Ligand: PSR; Similar sites found: 118
This union binding pocket(no: 1) in the query (biounit: 1l0i.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3GWT 066 0.0005646 0.51301 None
2 1XMY ROL 0.001958 0.45282 None
3 3FRH SAH 0.003161 0.45103 None
4 2QE4 JJ3 0.01512 0.44565 None
5 5L2J 70E 0.01742 0.44555 None
6 5L2J 6UL 0.01665 0.44555 None
7 2AX9 BHM 0.01593 0.43858 None
8 3W68 VIV 0.009559 0.43256 None
9 5IR4 ZPE 0.02509 0.43076 None
10 3KV8 FAH 0.03101 0.42817 None
11 4MNS 2AX 0.0413 0.41986 None
12 3GYT DL4 0.01002 0.41916 None
13 3LCV SAM 0.01538 0.41545 None
14 2Z6D FMN 0.01254 0.41492 None
15 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.02111 0.41483 None
16 3ZS7 ATP 0.02323 0.41305 None
17 2VWA PTY 0.01284 0.411 None
18 3LEO GSH 0.02656 0.40928 None
19 5N7O 69Y 0.01335 0.40871 None
20 5IF4 6AK 0.02964 0.40795 None
21 3FS1 MYR 0.01843 0.40641 None
22 5N8V KZZ 0.01419 0.40523 None
23 1TW4 CHD 0.02128 0.40516 None
24 3V49 PK0 0.04031 0.40493 None
25 1WUR 8DG 0.02619 0.40354 None
26 4AZP A9M 0.03312 0.40336 None
27 2FKW RG1 0.04253 0.40261 None
28 3OLL EST 0.03135 0.40156 None
29 2BJ4 OHT 0.02081 0.401 None
30 2Z6C FMN 0.03622 0.40099 None
31 1BWO LPC 0.02932 0.40081 None
32 1XDY MTE 0.02591 0.40052 None
33 1ZEI CRS 0.01544 0.40013 None
34 2BLF MSS 0.007437 0.43105 2.5641
35 3EWK FAD 0.02407 0.40953 2.5641
36 1ZVX FIN 0.03421 0.40626 2.5641
37 3A51 VDY 0.01835 0.40252 2.5641
38 1M48 FRG 0.01488 0.40467 3.7594
39 3OTX AP5 0.01655 0.4319 3.84615
40 3RV5 DXC 0.009291 0.41978 3.84615
41 1XAP TTB 0.02838 0.40678 3.84615
42 4DM8 REA 0.03073 0.40546 3.84615
43 3ET1 ET1 0.01456 0.41546 5.12821
44 1JF0 CZH 0.0288 0.41269 5.12821
45 5DJT FMN 0.01813 0.4076 5.12821
46 5KOR GDP 0.03156 0.40308 5.12821
47 1P0H ACO 0.03842 0.42823 6.41026
48 2DYR TGL 0.02816 0.41675 6.41026
49 3U5S FAD 0.014 0.41583 6.41026
50 5K13 6Q7 0.02581 0.41013 6.41026
51 4V24 GYR 0.04749 0.40746 6.41026
52 1DKF BMS 0.03339 0.40502 6.41026
53 3KMZ EQO 0.02233 0.40286 6.41026
54 4R38 RBF 0.02189 0.40267 6.41026
55 3KFC 61X 0.008059 0.4352 7.69231
56 3G58 988 0.005361 0.42951 7.69231
57 3G4G D71 0.01286 0.41968 7.69231
58 2QE0 NAP 0.04355 0.41509 7.69231
59 1YMT DR9 0.03303 0.41346 7.69231
60 2NVK FAD 0.04788 0.40987 7.69231
61 1LOX RS7 0.019 0.40611 7.69231
62 3ZVS MLI 0.01382 0.40015 7.69231
63 4YNU FAD 0.008002 0.46143 8.97436
64 4ZBR DIF 0.0108 0.44017 8.97436
65 4ZBR NPS 0.0103 0.44017 8.97436
66 2VZZ SCA 0.009685 0.43884 8.97436
67 4PNE SAH 0.006353 0.43196 8.97436
68 4CS4 ANP 0.02813 0.41864 8.97436
69 4CS4 AXZ 0.03564 0.41792 8.97436
70 1YOK P6L 0.04318 0.41563 8.97436
71 3LOO B4P 0.03973 0.41235 8.97436
72 3JUK UPG 0.0288 0.40953 8.97436
73 5X80 SAL 0.02546 0.40647 8.97436
74 3AHQ FAD 0.03936 0.4022 8.97436
75 3QQA TCH 0.01195 0.42958 10.2564
76 2J7T 274 0.01772 0.42537 10.2564
77 1UBY DMA 0.01289 0.41855 10.2564
78 2R75 01G 0.03145 0.41281 10.2564
79 5CXI 5TW 0.01744 0.41151 10.2564
80 4M73 M72 0.04207 0.41151 10.2564
81 3BEJ MUF 0.02227 0.41118 10.2564
82 1IID NHM 0.03278 0.40665 10.2564
83 1VR0 3SL 0.01971 0.40334 10.2564
84 4P42 PEE 0.02713 0.40026 10.2564
85 2PX6 DH9 0.01845 0.4 10.2564
86 2OBD PCW 0.01701 0.42302 11.5385
87 3PE2 E1B 0.03139 0.40987 11.5385
88 3BJC WAN 0.0007709 0.46619 12.8205
89 3TGE TGE 0.02634 0.43296 12.8205
90 5K7K 6RJ 0.01319 0.432 12.8205
91 2QM9 TDZ 0.01959 0.41532 12.8205
92 1N6B DMZ 0.01873 0.41168 12.8205
93 1G2N EPH 0.03631 0.40683 12.8205
94 4A62 ANP 0.03002 0.40416 12.8205
95 4E90 7RG 0.007943 0.43094 14.1026
96 4O4K 2PK 0.04807 0.4013 14.1026
97 2OQ2 A3P 0.01835 0.41049 15.3846
98 1WF3 GNP 0.0311 0.40299 15.3846
99 2QJY SMA 0.01185 0.42833 16.6667
100 4NKW PLO 0.01467 0.41353 16.6667
101 4B52 RDF 0.02045 0.40203 16.6667
102 4PJT 2YQ 0.02437 0.41718 17.9487
103 2IBZ UQ6 0.003794 0.45463 19.2308
104 2IBZ SMA 0.01184 0.43358 19.2308
105 3CX5 SMA 0.03256 0.40976 19.2308
106 1SR7 MOF 0.03748 0.40729 20.5128
107 3QXV MTX 0.01566 0.40527 20.5128
108 4LSJ LSJ 0.02821 0.40431 20.5128
109 4OAR 2S0 0.02251 0.40156 20.5128
110 1NJJ GET 0.004087 0.4341 21.7949
111 1XVB 3BR 0.0212 0.4001 25.641
112 1UO5 PIH 0.00178 0.40657 26.4706
113 1ZOA 140 0.02951 0.41654 26.9231
114 1JAY F42 0.003548 0.43342 28.2051
115 1V7Z CRN 0.009567 0.42062 28.2051
116 2BW7 ECS 0.04687 0.40876 28.2051
117 1FM9 9CR 0.004697 0.44351 29.4872
118 1FM9 570 0.01792 0.42853 29.4872
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