Receptor
PDB id Resolution Class Description Source Keywords
2HKA 1.81 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF BOVINE NPC2 AND CHOLESTEROL SULFATE COM BOS TAURUS BETA BARREL LIPID BINDING PROTEIN
Ref.: STRUCTURAL BASIS OF STEROL BINDING BY NPC2, A LYSOS PROTEIN DEFICIENT IN NIEMANN-PICK TYPE C2 DISEASE J.BIOL.CHEM. V. 282 23525 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:502;
A:503;
B:504;
B:505;
B:506;
C:501;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
C3S B:400;
C:401;
Valid;
Valid;
none;
none;
submit data
466.717 C27 H46 O4 S CC(C)...
GOL B:601;
C:602;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NAG A:402;
B:402;
C:402;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
SO4 B:701;
B:702;
C:703;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2HKA 1.81 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF BOVINE NPC2 AND CHOLESTEROL SULFATE COM BOS TAURUS BETA BARREL LIPID BINDING PROTEIN
Ref.: STRUCTURAL BASIS OF STEROL BINDING BY NPC2, A LYSOS PROTEIN DEFICIENT IN NIEMANN-PICK TYPE C2 DISEASE J.BIOL.CHEM. V. 282 23525 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 2HKA - C3S C27 H46 O4 S CC(C)CCC[C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 2HKA - C3S C27 H46 O4 S CC(C)CCC[C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 2HKA - C3S C27 H46 O4 S CC(C)CCC[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: C3S; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 C3S 1 1
2 Y01 0.702128 0.637931
3 HC3 0.580645 0.614035
4 99N 0.540323 0.638554
5 5JK 0.431373 0.614035
6 HCR 0.431373 0.614035
7 HCD 0.427184 0.614035
8 HC2 0.427184 0.614035
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2HKA; Ligand: C3S; Similar sites found: 76
This union binding pocket(no: 1) in the query (biounit: 2hka.bio3) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5OO5 UUA 0.002025 0.41409 None
2 2P3B 3TL 0.01331 0.41094 None
3 3SAO NKN 0.001936 0.41024 None
4 2Z77 HE7 0.006975 0.40721 None
5 2GC0 PAN 0.004538 0.40289 None
6 5I0U DCY 0.002059 0.4026 None
7 3E2M E2M 0.01062 0.40068 None
8 1QY1 PRZ 0.003417 0.41736 2.30769
9 2GJ5 VD3 0.003436 0.43717 3.07692
10 5A3T MMK 0.004484 0.42453 3.07692
11 5DEY 59T 0.0133 0.40888 3.07692
12 4ZU4 4TG 0.003676 0.40523 3.07692
13 4GJ3 0XP 0.00776 0.41374 3.84615
14 5N53 8NB 0.0179 0.41023 3.84615
15 4IE6 UN9 0.01159 0.40325 3.84615
16 4NMC 2OP 0.01994 0.40174 3.84615
17 4NMC FAD 0.02095 0.40174 3.84615
18 4WUP 3UF 0.03406 0.40173 3.84615
19 1UNB AKG 0.01287 0.4012 3.84615
20 1UNB PN1 0.01466 0.4012 3.84615
21 3LXK MI1 0.007437 0.41051 3.97554
22 5AIG VPR 0.009241 0.41353 4
23 2WSA 646 0.00842 0.44767 4.61538
24 2WSA MYA 0.00842 0.44767 4.61538
25 1WUB OTP 0.0114 0.41796 4.61538
26 1ZM1 BGC BGC BGC 0.001932 0.4148 4.61538
27 1EPB REA 0.007599 0.40562 4.61538
28 4WHZ 3NL 0.02708 0.40351 4.61538
29 3FSM 2NC 0.01778 0.40196 4.61538
30 5ML3 DL3 0.004466 0.4319 5.38462
31 5JKG 6LF 0.006232 0.4252 5.38462
32 5UR1 YY9 0.007947 0.42439 5.38462
33 1GP6 SIN 0.006254 0.41088 5.38462
34 1GP6 DH2 0.006254 0.41088 5.38462
35 1GP6 QUE 0.006767 0.41088 5.38462
36 4P5Z Q7M 0.01634 0.40577 5.38462
37 5VC5 96M 0.009615 0.40552 5.38462
38 3GNE FLC 0.00813 0.40097 5.38462
39 5UWA 8ND 0.01556 0.40002 5.38462
40 4YHQ G10 0.01039 0.41161 6.06061
41 5FS0 5JC 0.003946 0.43626 6.15385
42 4KBA 1QM 0.004187 0.42166 6.15385
43 3EM0 CHD 0.01267 0.42096 6.15385
44 4B7E OGA 0.01967 0.40828 6.15385
45 5UI2 EQ3 0.01303 0.40708 6.15385
46 4IAE 1DX 0.01501 0.40311 6.15385
47 3SLS 77D 0.005308 0.40116 6.15385
48 2YNE YNE 0.01793 0.43154 6.92308
49 2YNE NHW 0.01793 0.43154 6.92308
50 3F3E LEU 0.01004 0.41665 6.92308
51 5C3R HMU 0.004278 0.41301 6.92308
52 5C3R AKG 0.004278 0.41301 6.92308
53 4NJS G08 0.01415 0.40311 7.07071
54 3NW7 LGV 0.01131 0.41993 7.69231
55 1Y0G 8PP 0.01093 0.41883 7.69231
56 5EOB 5QQ 0.01986 0.41384 7.69231
57 1ZHX HC3 0.00583 0.41376 7.69231
58 4N1T 2GD 0.01588 0.40199 7.69231
59 5BVE 4VG 0.04534 0.40029 7.69231
60 1ODM ASV 0.007216 0.40813 8.46154
61 4JH6 FCN 0.01568 0.40652 8.46154
62 1AE1 NAP 0.01761 0.40106 8.46154
63 3CH6 NAP 0.02915 0.41167 9.23077
64 3CH6 311 0.02915 0.41167 9.23077
65 2X4Z X4Z 0.01468 0.4047 9.23077
66 3ILR SGN 0.01334 0.41825 10
67 1T27 PCW 0.01514 0.41215 10
68 3RGA LSB 0.000143 0.45941 10.7692
69 1GUI BGC BGC BGC BGC BGC BGC 0.01994 0.40558 10.7692
70 2BPM 529 0.03323 0.40367 10.7692
71 3VQ2 LP4 LP5 MYR DAO 0.008382 0.42426 11.5385
72 2X32 OTP 0.00398 0.44325 12.3077
73 2X34 UQ8 0.00483 0.43926 12.3077
74 4UWJ 7L5 0.006701 0.44384 14.6154
75 4UWJ MYA 0.006701 0.44384 14.6154
76 1EP2 ORO 0.01847 0.4012 18.4615
Pocket No.: 2; Query (leader) PDB : 2HKA; Ligand: C3S; Similar sites found: 34
This union binding pocket(no: 2) in the query (biounit: 2hka.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3MWS 017 0.008184 0.41073 None
2 3ZW2 NAG GAL FUC 0.000957 0.40504 None
3 3ZW2 GLA NAG GAL FUC 0.003482 0.40273 None
4 1PZO CBT 0.008728 0.4173 1.53846
5 3KFC 61X 0.01103 0.40614 1.53846
6 4Q5M ROC 0.007639 0.41206 3.07692
7 5IH9 6BF 0.0009726 0.45594 3.84615
8 3G5D 1N1 0.007766 0.43108 3.84615
9 4XCB HY0 0.007546 0.40552 3.84615
10 2GU8 796 0.03425 0.40037 3.84615
11 4BVA T3 0.01233 0.41042 4.61538
12 2XMY CDK 0.03668 0.40407 4.61538
13 2E56 MYR 0.01141 0.40305 4.61538
14 3EKK GS2 0.01078 0.40998 5.38462
15 4OCT AKG 0.001235 0.40384 5.38462
16 2I0D MUT 0.03723 0.40435 6.06061
17 3NWQ 2NC 0.01191 0.40095 6.06061
18 4USF 6UI 0.005764 0.4075 6.15385
19 2WA4 069 0.01359 0.40326 6.15385
20 4GYI ADP 0.01498 0.40125 6.15385
21 4BX7 B4F 0.008555 0.40458 6.25
22 4BJZ P3A 0.0319 0.41158 6.92308
23 3RDO BTN 0.001701 0.40652 6.92308
24 2ZHL NAG GAL GAL NAG 0.01285 0.40441 6.92308
25 1SIV PSI 0.00944 0.40917 7.07071
26 3E8N ATP 0.02142 0.40304 7.69231
27 3E8N VRA 0.02142 0.40304 7.69231
28 4MP8 NAD 0.01535 0.40508 9.23077
29 1H2M OGA 0.003683 0.44695 9.61539
30 3RUG DB6 0.01989 0.40707 11.1111
31 3B1Q NOS 0.004708 0.40244 12.3077
32 1Z03 OCH 0.01842 0.4091 13.0769
33 4C2V YJA 0.0108 0.40411 20
34 4JNJ BTN 0.006434 0.41461 21.7391
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