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Receptor
PDB id Resolution Class Description Source Keywords
1TW4 2 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF CHICKEN LIVER BASIC FATTY ACID BINDING (BILE ACID BINDING PROTEIN) COMPLEXED WITH CHOLIC ACID GALLUS GALLUS LB-FABP FABP BABP INTRACELLULAR BILE ACID-BINDING PROTEINACID BILE ACID LIPID BINDING PROTEIN
Ref.: CRYSTAL STRUCTURE OF CHICKEN LIVER BASIC FATTY ACID PROTEIN COMPLEXED WITH CHOLIC ACID BIOCHEMISTRY V. 43 14072 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CHD A:130;
A:131;
B:1130;
B:1131;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
408.571 C24 H40 O5 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TW4 2 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF CHICKEN LIVER BASIC FATTY ACID BINDING (BILE ACID BINDING PROTEIN) COMPLEXED WITH CHOLIC ACID GALLUS GALLUS LB-FABP FABP BABP INTRACELLULAR BILE ACID-BINDING PROTEINACID BILE ACID LIPID BINDING PROTEIN
Ref.: CRYSTAL STRUCTURE OF CHICKEN LIVER BASIC FATTY ACID PROTEIN COMPLEXED WITH CHOLIC ACID BIOCHEMISTRY V. 43 14072 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 1TW4 - CHD C24 H40 O5 C[C@H](CCC....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 2QO4 - CHD C24 H40 O5 C[C@H](CCC....
2 2QO6 - CHD C24 H40 O5 C[C@H](CCC....
3 2QO5 - CHD C24 H40 O5 C[C@H](CCC....
4 1TW4 - CHD C24 H40 O5 C[C@H](CCC....
5 2FT9 - CHD C24 H40 O5 C[C@H](CCC....
6 2FTB - OLA C18 H34 O2 CCCCCCCCC=....
50% Homology Family (113)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 1G74 Kd = 0.3 uM OLA C18 H34 O2 CCCCCCCCC=....
2 3FR5 ic50 = 0.069 uM I4A C22 H22 N2 O3 c1cc(cc(c1....
3 1LIE - PPI C3 H6 O2 CCC(=O)O
4 3FR4 ic50 = 0.049 uM F8A C21 H18 F3 N O2 c1ccc(c(c1....
5 2HNX - PLM C16 H32 O2 CCCCCCCCCC....
6 1ADL Kd = 4.4 uM ACD C20 H32 O2 CCCCCC=C/C....
7 5EDB Ki = 0.1 uM 5M8 C17 H12 Cl N O2 Cc1c(c(c2c....
8 1TOU ic50 = 1 uM B1V C12 H14 F3 N3 O2 S c1c(nc(nc1....
9 1LID - OLA C18 H34 O2 CCCCCCCCC=....
10 1LIF - STE C18 H36 O2 CCCCCCCCCC....
11 3JSQ - HNE C9 H16 O2 CCCCC[C@H]....
12 1TOW ic50 = 0.57 uM CRZ C16 H15 N O2 c1ccc2c(c1....
13 5EDC Ki = 0.022 uM 5M7 C21 H19 Cl N2 O2 c1ccc(cc1)....
14 5HZ8 Ki = 0.016 uM 65Z C21 H18 Cl2 N2 O2 c1ccc(cc1)....
15 3HK1 Ki = 0.67 uM B64 C14 H11 N O5 S2 COC(=O)c1c....
16 1LIC - PPI C3 H6 O2 CCC(=O)O
17 2NNQ Ki < 2 nM T4B C31 H26 N2 O3 CCc1c(c(nn....
18 3FR2 ic50 = 0.59 uM 8CA C20 H19 N O2 c1ccc(cc1)....
19 2ANS Kd = 1.2 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
20 5HZ6 Ki = 0.016 uM 65Y C22 H22 Cl N O2 CC(C)c1ccc....
21 5L8O - CHD C24 H40 O5 C[C@H](CCC....
22 5L8N Kd = 31 uM 6RQ C9 H11 N3 Cc1cc2c(cc....
23 3WBG - 2AN C16 H13 N O3 S c1ccc(cc1)....
24 5HZ5 Ki = 0.086 uM 65X C21 H19 Cl N6 c1ccc(cc1)....
25 5UR9 Ki = 0.9 uM 8KS C28 H22 O4 c1ccc(cc1)....
26 1B56 - PLM C16 H32 O2 CCCCCCCCCC....
27 5D4A - 57Q C17 H15 N O2 c1ccc(cc1)....
28 5Y0F Ki = 0.21 uM 8JO C18 H14 F N O5 S COc1ccc(c2....
29 5D47 Ki = 0.1 uM L19 C26 H24 N2 O3 COc1cnccc1....
30 5Y12 Ki = 0.59 uM 8JX C16 H19 N O5 S COc1ccc(c2....
31 5D48 Ki = 0.03 uM L96 C28 H31 N3 O3 Cc1c(c(n[n....
32 5D45 Ki = 0.12 uM 57P C26 H23 N O2 c1ccc(cc1)....
33 5Y0X Ki = 7.75 uM 8JR C18 H14 F N O5 S COc1ccc(c2....
34 5Y0G Ki = 0.2 uM 8JL C18 H14 F N O5 S COc1ccc(c2....
35 5Y13 Ki = 1.16 uM 8K0 C15 H16 Br N O4 S c1ccc2c(c1....
36 5URA Ki = 0.4 uM 8KS C28 H22 O4 c1ccc(cc1)....
37 1FDQ Kd = 53.4 nM HXA C22 H32 O2 CCC=C/CC=C....
38 2G78 - REA C20 H28 O2 CC1=C(C(CC....
39 2CBS Ki = 6 nM R13 C23 H30 O2 CC(=C/C(=O....
40 1CBS - REA C20 H28 O2 CC1=C(C(CC....
41 2FR3 Kd = 2 nM REA C20 H28 O2 CC1=C(C(CC....
42 3CWK Kd = 250 nM REA C20 H28 O2 CC1=C(C(CC....
43 3CBS Ki = 58 nM R12 C20 H24 O3 Cc1cc(c(c(....
44 2G79 Kd = 120 nM RET C20 H28 O CC1=C(C(CC....
45 2G7B - AZE C20 H30 CC=C(/C)C=....
46 1CBQ - RE9 C20 H28 O2 CC(=C/C(=O....
47 4TKB - DAO C12 H24 O2 CCCCCCCCCC....
48 4TJZ - DKA C10 H20 O2 CCCCCCCCCC....
49 1HMT Kd = 1.64 uM STE C18 H36 O2 CCCCCCCCCC....
50 4TKJ - PLM C16 H32 O2 CCCCCCCCCC....
51 5HZ9 Ki = 0.093 uM 5M8 C17 H12 Cl N O2 Cc1c(c(c2c....
52 4WBK - STE C18 H36 O2 CCCCCCCCCC....
53 3WVM - STE C18 H36 O2 CCCCCCCCCC....
54 4TKH - MYR C14 H28 O2 CCCCCCCCCC....
55 1HMR Kd = 0.28 uM ELA C18 H34 O2 CCCCCCCCC=....
56 1HMS Kd = 0.43 uM OLA C18 H34 O2 CCCCCCCCC=....
57 2HMB - PLM C16 H32 O2 CCCCCCCCCC....
58 3VG3 - PLM C16 H32 O2 CCCCCCCCCC....
59 3B2H - PLM C16 H32 O2 CCCCCCCCCC....
60 3B2K - PLM C16 H32 O2 CCCCCCCCCC....
61 3VG6 - PLM C16 H32 O2 CCCCCCCCCC....
62 3VG5 - PLM C16 H32 O2 CCCCCCCCCC....
63 3VG7 - PLM C16 H32 O2 CCCCCCCCCC....
64 3STM - PLM C16 H32 O2 CCCCCCCCCC....
65 3VG2 - PLM C16 H32 O2 CCCCCCCCCC....
66 3B2I - PLM C16 H32 O2 CCCCCCCCCC....
67 3B2L - PLM C16 H32 O2 CCCCCCCCCC....
68 3B2J - PLM C16 H32 O2 CCCCCCCCCC....
69 3VG4 - PLM C16 H32 O2 CCCCCCCCCC....
70 1OPB Kd = 50 nM RET C20 H28 O CC1=C(C(CC....
71 2Q9S - EIC C18 H32 O2 CCCCCC=C/C....
72 2QM9 Kd = 17 nM TDZ C24 H27 N O5 S Cc1c(c2c(c....
73 2QO4 - CHD C24 H40 O5 C[C@H](CCC....
74 2QO6 - CHD C24 H40 O5 C[C@H](CCC....
75 2QO5 - CHD C24 H40 O5 C[C@H](CCC....
76 1TW4 - CHD C24 H40 O5 C[C@H](CCC....
77 5BVT - PAM C16 H30 O2 CCCCCCC=C/....
78 3ELZ - CHD C24 H40 O5 C[C@H](CCC....
79 3EM0 - CHD C24 H40 O5 C[C@H](CCC....
80 4AZQ - G2A C23 H46 O4 CCCCCCCCCC....
81 4AZP Ki = 1.26 uM A9M C22 H45 N O2 CCCCCCCCCC....
82 5LJG - PLM C16 H32 O2 CCCCCCCCCC....
83 5LJC Kd = 65 nM RTL C20 H30 O CC1=C(C(CC....
84 5HBS Kd = 18.5 nM RTL C20 H30 O CC1=C(C(CC....
85 5H8T Kd = 18.5 nM RTL C20 H30 O CC1=C(C(CC....
86 5LJE Kd = 250 nM RTL C20 H30 O CC1=C(C(CC....
87 5LJD Kd = 70 nM RTL C20 H30 O CC1=C(C(CC....
88 5LJB Kd = 4.5 nM RTL C20 H30 O CC1=C(C(CC....
89 1CRB - RTL C20 H30 O CC1=C(C(CC....
90 5HA1 Kd = 64.1 nM RNE C20 H31 N CC1=C(C(CC....
91 4QZU Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
92 4QYN Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
93 2RCT - RTL C20 H30 O CC1=C(C(CC....
94 4QZT Kd = 2 nM RTL C20 H30 O CC1=C(C(CC....
95 1VYF Kd = 9 nM OLA C18 H34 O2 CCCCCCCCC=....
96 1VYG Kd = 10 nM ACD C20 H32 O2 CCCCCC=C/C....
97 2FT9 - CHD C24 H40 O5 C[C@H](CCC....
98 2FTB - OLA C18 H34 O2 CCCCCCCCC=....
99 1ICM - MYR C14 H28 O2 CCCCCCCCCC....
100 1ICN - OLA C18 H34 O2 CCCCCCCCC=....
101 2IFB Ki = 3.6 uM PLM C16 H32 O2 CCCCCCCCCC....
102 5BVS - EIC C18 H32 O2 CCCCCC=C/C....
103 6EW4 - PLM C16 H32 O2 CCCCCCCCCC....
104 2WUT - PLM C16 H32 O2 CCCCCCCCCC....
105 4BVM - PLM C16 H32 O2 CCCCCCCCCC....
106 6EW2 - PLM C16 H32 O2 CCCCCCCCCC....
107 4D6B - PLM C16 H32 O2 CCCCCCCCCC....
108 6EW5 - PLM C16 H32 O2 CCCCCCCCCC....
109 5N4Q - PLM C16 H32 O2 CCCCCCCCCC....
110 4D6A - PLM C16 H32 O2 CCCCCCCCCC....
111 5N4P - PLM C16 H32 O2 CCCCCCCCCC....
112 5N4M - PLM C16 H32 O2 CCCCCCCCCC....
113 1KQW - RTL C20 H30 O CC1=C(C(CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CHD; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 CHD 1 1
2 GCH 0.785714 0.714286
3 DXC 0.609195 1
4 JN3 0.6 1
5 4OA 0.478261 0.972222
6 CHO 0.474747 0.714286
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TW4; Ligand: CHD; Similar sites found with APoc: 68
This union binding pocket(no: 1) in the query (biounit: 1tw4.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5Y02 MXN None
2 5Y02 HBX None
3 1G2N EPH None
4 4WG0 CHD None
5 5X80 SAL None
6 4UMJ BFQ None
7 1L0I PSR None
8 2ALG DAO None
9 2ALG HP6 None
10 2A3I C0R None
11 4OAR 2S0 None
12 5X3R 7Y3 None
13 5CSD ACD None
14 3HB5 E2B None
15 5D9J 0N8 1.6
16 4WGF HX2 2.4
17 6F6E PLM 2.4
18 3WXL ADP 2.4
19 4Q0A 4OA 2.4
20 5BYK OAQ 3.0888
21 5BYK A3P 3.0888
22 5W7B MYR 3.2
23 5OSW DIU 3.2
24 2X5W K2B 4
25 6MPT C30 4
26 4EKQ NPO 4
27 5L7G 6QE 4.8
28 3CV9 VDX 4.8
29 5N1X 8HH 5.08475
30 5CHR 4NC 5.6
31 3FAL LO2 6.4
32 3GN8 DEX 6.4
33 4LSJ LSJ 6.4
34 2BP1 FLC 7.2
35 4M52 M52 7.2
36 5M37 9SZ 7.2
37 1V35 NAI 7.2
38 3KP6 SAL 8
39 3ZQE DXC 8
40 3ITJ FAD 8
41 2YOO K2B 8
42 5LXB 7A9 8
43 5OLK DTP 8.8
44 1UO5 PIH 8.82353
45 4OGQ 7PH 9.6
46 1VDC FAD 9.6
47 5IM3 DTP 9.6
48 1HG4 LPP 10.4
49 3G08 FEE 10.4
50 4O4K 2PK 11.2
51 3AI3 SOE 11.2
52 5OLR RAM ADA RAM 11.2
53 3FU7 3DM 12
54 4UBS DIF 12.8
55 5FPN KYD 13.6
56 2XTS MTE 13.6
57 6GN6 MAL 13.6
58 3NJQ NJQ 14.4
59 3KB9 BTM 14.4
60 4YSX E23 15.2
61 6CB2 OLC 15.2
62 1M2Z DEX 16
63 4P6X HCY 16
64 2E2R 2OH 16
65 1ZOY UQ1 20
66 4URG C2E 28
67 3V66 D3A 33.6
68 5XNA SHV 49.6
Pocket No.: 2; Query (leader) PDB : 1TW4; Ligand: CHD; Similar sites found with APoc: 94
This union binding pocket(no: 2) in the query (biounit: 1tw4.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2Z77 HE7 None
2 4XIZ LPP None
3 4K55 H6P None
4 4WN5 MVC None
5 5V3D FCN None
6 3VEH 0GA None
7 3IS2 FAD None
8 2Z6D FMN None
9 5EZU MYR None
10 5DQ8 FLF None
11 3D72 FAD None
12 5SVV FMN None
13 1EWF PC1 2.4
14 2HFN FMN 2.4
15 6GIN IR2 2.4
16 5B0W 22B 2.4
17 6GNO XDI 2.4
18 2NVA PL2 2.4
19 1URX AAL GAL AAL GLA 4
20 6G9I CXX 4
21 5DEY 59T 4.8
22 3E85 BSU 4.8
23 1NWW HPN 4.8
24 4BVA T3 4.8
25 1F5F DHT 4.8
26 1KDK DHT 4.8
27 1K0E TRP 4.8
28 6CDG PRO GLY LEU TRP LYS SER 5.6
29 5N0L ILE 5.6
30 2YG2 S1P 5.6
31 2YG2 FLC 5.6
32 1QIN GIP 5.6
33 1UNB AKG 5.6
34 1UNB PN1 5.6
35 5OKG BG6 5.6
36 3T50 FMN 5.6
37 5OKG XYT 5.6
38 2VQ5 HBA 5.6
39 3L9R L9Q 5.6
40 5GZK BGC BGC BGC 5.6
41 4LA7 A1O 5.6
42 4ZAC 4LU 5.6
43 4WVO 3UZ 5.6
44 4ZU4 4TG 5.6
45 1QD1 FON 5.6
46 4V24 GYR 5.6
47 2YKL NLD 6.4
48 6FK3 PPI 6.4
49 4WUJ FMN 6.4
50 5N87 N66 6.4
51 1VA6 ADP 7.2
52 2BEK ATP 7.2
53 2GJ5 VD3 8
54 4WUP 3UF 8
55 5AMV ADA ADA ADA 8
56 2CM4 RCL 8
57 4IE6 UN9 8
58 1WUU ANP 8
59 5Y72 DST 8
60 6ES0 BW8 8
61 5HGR 45D 8.8
62 1QY1 PRZ 8.8
63 4R3U 3HC 8.8
64 5EIB GTP 8.8
65 5C9J DAO 9.09091
66 2E56 MYR 9.6
67 2PR5 FMN 9.6
68 5DKK FMN 9.65517
69 4ORR PE3 10.4
70 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 10.4
71 3RUG DB6 10.4
72 3MTX PGT 10.4
73 5U98 1KX 10.4
74 5FKP 6UL 10.4
75 4XCB HY0 12
76 5IXG OTP 12
77 1Z03 OCH 12
78 4XCB AKG 12
79 5H5A 6OU 12.8
80 4IPN 1FT 12.8
81 5YBN AKG 12.8
82 4OCX MT1 12.8
83 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 13.6
84 3P7N FMN 16
85 3VMG 9CA 16.5217
86 5EFW FMN 16.6667
87 5FBN 5WF 16.8
88 5EFQ ADP 16.8
89 1N9L FMN 19.2661
90 1XL8 OCB 21.6
91 3RI1 3RH 23.2
92 4TW7 37K 26.4
93 2OG7 SIN 27.2
94 3PP0 03Q 32
Pocket No.: 3; Query (leader) PDB : 1TW4; Ligand: CHD; Similar sites found with APoc: 59
This union binding pocket(no: 3) in the query (biounit: 1tw4.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2YJ0 420 None
2 3TCT 3MI None
3 5N2D 8J8 None
4 3Q8G PEE 2.4
5 4F7E 0SH 3.06122
6 3QRC SCR 3.2
7 4ZAH T5K 4
8 2AG4 OLA 5.6
9 2AG4 LP3 5.6
10 2P1O IHP 5.6
11 2P1O NLA 5.6
12 1ZB6 DIN 5.6
13 1ZB6 GST 5.6
14 3L9R L9R 5.6
15 3N0Y APC 5.6
16 3IPQ 965 5.6
17 4K5S PM0 6.4
18 3VQ2 LP4 LP5 MYR DAO 6.4
19 5UMY TNN 7.2
20 1VA6 P2S 7.2
21 1GP6 DH2 7.2
22 1GP6 SIN 7.2
23 2V2V V12 7.2
24 5KWY C3S 7.2
25 3LVW GSH 8
26 3ACL 3F1 8
27 5K21 6QF 8
28 3ZXR P3S 8
29 3ZXR IQ1 8
30 4J25 OGA 8
31 3L5R 47X 8.19672
32 4R3U 3KK 8.8
33 4OMJ 2TX 8.8
34 4WO4 JLS 9
35 3HUJ AGH 9.09091
36 5WL1 CUY 9.09091
37 5WL1 D3D 9.09091
38 4X6F 3XU 9.6
39 1ZT1 PHE GLU ALA ASN GLY ASN LEU ILE 9.6
40 3QUZ QUV 10.4
41 3SCM LGN 10.4
42 6EOZ 58K 10.4
43 2P7Q GG6 10.4
44 3PGL RZX 11.2
45 4J7Q B7N 11.2
46 4NG2 OHN 11.5044
47 2A1L PCW 12
48 3PFG SAM 12
49 3PFG TLO 12
50 4W9N TCL 13.6
51 5KOD IAC 14.4
52 1PZO CBT 14.4
53 5X7Q GLC GLC GLC GLC 15.2
54 4OJ8 AKG 16
55 4DXD 9PC 16
56 1ODM ASV 20.8
57 5OX6 A1Z 21.6
58 5IXH OTP 24
59 1S4M LUM 30.4
Pocket No.: 4; Query (leader) PDB : 1TW4; Ligand: CHD; Similar sites found with APoc: 39
This union binding pocket(no: 4) in the query (biounit: 1tw4.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4MGA 27L None
2 5TIV A3P None
3 2VWA PTY None
4 3UUA 0CZ None
5 4KBS PX2 None
6 1SQL GUN None
7 2AE2 NAP 2.4
8 2AE2 PTO 2.4
9 3E8T UQ8 3.2
10 1SZD APR 4
11 1BZL GCG 4.8
12 5ICE SAH 4.8
13 2D5X L35 4.8
14 5G3R 89A 4.8
15 5C1M OLC 5.6
16 3RV5 DXC 5.61798
17 4E2J MOF 6.4
18 4POJ 2VP 6.4
19 4RW3 PLM 6.4
20 1OCU PIB 6.4
21 4QJR PIZ 6.4
22 5XWV 8H6 7.2
23 3WCA FPS 7.2
24 3AQT RCO 8
25 5XFV FMN 8
26 5LUN OGA 8.8
27 5LUN ARG 8.8
28 1OW4 2AN 9.6
29 4OKD GLC GLC GLC 10.4
30 2R40 EPH 11.2
31 1YMT DR9 11.2
32 3NB0 G6P 12
33 5Z84 PSC 13.6986
34 5LX9 OLB 14.4
35 4LED XXR 14.4
36 5LWY OLB 15.126
37 1QM5 PLP 16
38 4KVL PLM 18.4
39 1YOK P6L 23.2
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