Receptor
PDB id Resolution Class Description Source Keywords
3GKJ 1.6 Å NON-ENZYME: OTHER NPC1D(NTD):25HYDROXYCHOLESTEROL HOMO SAPIENS OXYSTEROL CHOLESTEROL CHOLESTEROL TRANSFER DISEASE MUTATIENDOSOME GLYCOPROTEIN LYSOSOME MEMBRANE TRANSMEMBRANE PROTEIN
Ref.: STRUCTURE OF N-TERMINAL DOMAIN OF NPC1 REVEALS DIST SUBDOMAINS FOR BINDING AND TRANSFER OF CHOLESTEROL. CELL(CAMBRIDGE,MASS.) V. 137 1213 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HC3 A:253;
Valid;
none;
submit data
402.653 C27 H46 O2 C[C@H...
NAG A:3;
Invalid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG A:1;
Invalid;
none;
submit data
408.404 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3GKJ 1.6 Å NON-ENZYME: OTHER NPC1D(NTD):25HYDROXYCHOLESTEROL HOMO SAPIENS OXYSTEROL CHOLESTEROL CHOLESTEROL TRANSFER DISEASE MUTATIENDOSOME GLYCOPROTEIN LYSOSOME MEMBRANE TRANSMEMBRANE PROTEIN
Ref.: STRUCTURE OF N-TERMINAL DOMAIN OF NPC1 REVEALS DIST SUBDOMAINS FOR BINDING AND TRANSFER OF CHOLESTEROL. CELL(CAMBRIDGE,MASS.) V. 137 1213 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3GKJ - HC3 C27 H46 O2 C[C@H](CCC....
2 3GKI - CLR C27 H46 O CC(C)CCC[C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3GKJ - HC3 C27 H46 O2 C[C@H](CCC....
2 3GKI - CLR C27 H46 O CC(C)CCC[C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3GKJ - HC3 C27 H46 O2 C[C@H](CCC....
2 3GKI - CLR C27 H46 O CC(C)CCC[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HC3; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 HC3 1 1
2 CLR 0.807692 0.921053
3 HC9 0.62069 0.973684
4 HC2 0.595506 1
5 HCD 0.595506 1
6 C3S 0.580645 0.614035
7 2DC 0.537634 0.902439
8 PLO 0.523256 0.846154
9 Y01 0.519608 0.837209
10 2OB 0.473684 0.785714
11 CLL 0.453782 0.785714
12 HCR 0.453608 1
13 5JK 0.453608 1
14 AND 0.436782 0.846154
15 0T9 0.428571 0.809524
16 XCA 0.427184 0.902439
17 L39 0.424528 0.772727
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3GKJ; Ligand: HC3; Similar sites found: 55
This union binding pocket(no: 1) in the query (biounit: 3gkj.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4F4S EFO 0.01304 0.4168 None
2 4MGA 27L 0.01063 0.41558 None
3 1UO5 PIH 0.02496 0.40479 None
4 5UAV TFB 0.01468 0.40389 None
5 5AAV GW5 0.03157 0.40276 None
6 1SBR VIB 0.0223 0.40482 1.5
7 2EVL GAL SPH EIC 0.008227 0.42913 2.39234
8 5JF2 SF7 0.004425 0.41064 2.45098
9 3G58 988 0.003519 0.43574 2.58621
10 3B9Z CO2 0.03548 0.40674 2.58621
11 1VPD TLA 0.03501 0.40103 2.58621
12 1LQY BB2 0.003969 0.41637 2.71739
13 5J32 IPM 0.01796 0.4119 3.01724
14 1Q1Y BB2 0.002702 0.43203 3.14136
15 4DR9 BB2 0.01086 0.40044 3.64583
16 1RL4 BRR 0.01772 0.40996 3.7234
17 4UBS DIF 0.0133 0.41897 3.87931
18 1IZO PAM 0.01173 0.41459 3.87931
19 4UCC ZKW 0.02446 0.40845 3.87931
20 4D1J DGJ 0.02445 0.40613 3.87931
21 3TDC 0EU 0.007629 0.40953 4.31034
22 4MRP GSH 0.04096 0.40365 4.31034
23 2X1L MET 0.01279 0.41682 4.74138
24 2D5Z L35 0.04553 0.40591 4.79452
25 2OKL BB2 0.005674 0.4095 4.86486
26 3TL1 JRO 0.00943 0.42403 5.03145
27 3G5K BB2 0.004837 0.41635 5.46448
28 2V5E SCR 0.03836 0.40134 5.94059
29 5HCN DAO 0.007283 0.42978 6.03448
30 1XMY ROL 0.01605 0.40778 6.46552
31 1JGS SAL 0.01429 0.43479 6.52174
32 2E2R 2OH 0.01097 0.40854 6.89655
33 2BCG GER 0.01872 0.40444 7.32759
34 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.01862 0.42596 7.75862
35 1A05 IPM 0.02358 0.40611 7.75862
36 2WR1 NAG 0.003034 0.43129 8.18966
37 4FFG 0U8 0.01466 0.4122 8.18966
38 1H82 GZZ 0.04357 0.40041 8.18966
39 1H82 FAD 0.03764 0.40041 8.18966
40 2WH8 II2 0.02287 0.40006 8.18966
41 4HY1 19X 0.02129 0.40163 8.62069
42 1MT1 AG2 0.01181 0.42711 8.84956
43 1N13 AG2 0.01065 0.42493 8.84956
44 2QQC AG2 0.01089 0.42448 8.92857
45 2QQD AG2 0.01369 0.41573 8.92857
46 3KDU NKS 0.009113 0.4238 10.3448
47 1GJW GLC 0.009863 0.42426 12.069
48 1FM9 570 0.01291 0.40066 12.931
49 4RW3 TDA 0.02159 0.43217 14.2241
50 4RW3 PLM 0.04262 0.40013 14.2241
51 5OCA 9QZ 0.02666 0.41009 15.0794
52 4R38 RBF 0.003961 0.40921 15.7143
53 1N9L FMN 0.004624 0.40982 18.3486
54 2DYR PGV 0.01027 0.41201 23.4043
55 3N7S 3N7 0.0272 0.40993 28.6957
Feedback