Receptor
PDB id Resolution Class Description Source Keywords
3DTU 2.15 Å EC: 1.9.3.1 CATALYTIC CORE SUBUNITS (I AND II) OF CYTOCHROME C OXIDASE FROM RHODOBACTER SPHAEROIDES COMPLEXED WITH DEOXYCHOLIC A CID RHODOBACTER SPHAEROIDES TRANSMEMBRANE PROTEIN COMPLEX DEOXYCHOLIC ACID COPPER ELECTRON TRANSPORT HEME HYDROGEN ION TRANSPORT ION TRANSPORT IRON MEMBRANE METAL-BINDING OXIDOREDUCTASE RESPIRATORY CHAIN TRANSMEMBRANE TRANSPORT
Ref.: A CONSERVED STEROID BINDING SITE IN CYTOCHROME C OXIDASE. BIOCHEMISTRY V. 47 9931 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1007;
C:571;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
CD B:1008;
B:1009;
B:1010;
D:8;
D:9;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
112.411 Cd [Cd+2...
CU A:1023;
B:1004;
B:1022;
C:569;
D:3;
D:4;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
63.546 Cu [Cu+2...
DMU A:1002;
A:1004;
A:1005;
A:567;
B:1003;
B:1011;
C:567;
C:568;
D:11;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
482.562 C22 H42 O11 CCCCC...
DXC C:576;
Valid;
none;
submit data
392.572 C24 H40 O4 C[C@H...
HEA A:1502;
A:1503;
C:574;
C:575;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
852.837 C49 H56 Fe N4 O6 Cc1c2...
HTO B:1;
Invalid;
none;
submit data
148.2 C7 H16 O3 CCCC[...
MG A:1006;
C:570;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
OH A:1501;
C:572;
Invalid;
Invalid;
none;
none;
submit data
17.007 H O [OH-]
PO4 A:1001;
C:573;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
TRD A:1009;
A:1010;
A:1013;
A:1014;
A:1015;
A:1504;
A:1505;
A:1506;
B:1012;
B:1023;
B:1031;
C:577;
C:578;
C:579;
C:580;
C:581;
C:582;
C:583;
C:584;
D:12;
D:23;
D:288;
D:7;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
184.361 C13 H28 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3DTU 2.15 Å EC: 1.9.3.1 CATALYTIC CORE SUBUNITS (I AND II) OF CYTOCHROME C OXIDASE FROM RHODOBACTER SPHAEROIDES COMPLEXED WITH DEOXYCHOLIC A CID RHODOBACTER SPHAEROIDES TRANSMEMBRANE PROTEIN COMPLEX DEOXYCHOLIC ACID COPPER ELECTRON TRANSPORT HEME HYDROGEN ION TRANSPORT ION TRANSPORT IRON MEMBRANE METAL-BINDING OXIDOREDUCTASE RESPIRATORY CHAIN TRANSMEMBRANE TRANSPORT
Ref.: A CONSERVED STEROID BINDING SITE IN CYTOCHROME C OXIDASE. BIOCHEMISTRY V. 47 9931 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3DTU - DXC C24 H40 O4 C[C@H](CCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3DTU - DXC C24 H40 O4 C[C@H](CCC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3DTU - DXC C24 H40 O4 C[C@H](CCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DXC; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 DXC 1 1
2 4OA 0.619048 0.972222
3 CHD 0.609195 1
4 GCH 0.485149 0.714286
5 JN3 0.478261 1
6 82R 0.425743 0.767442
7 LOA 0.424242 0.868421
8 LHP 0.415842 0.846154
9 3KL 0.408163 0.891892
10 AOM 0.404762 0.857143
11 AON 0.404762 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DTU; Ligand: DXC; Similar sites found: 69
This union binding pocket(no: 1) in the query (biounit: 3dtu.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ZCB GDP 0.01889 0.41262 1.9337
2 5G5W R8C 0.01722 0.42184 2.29008
3 1NW5 SAM 0.02176 0.40475 2.29008
4 3T03 3T0 0.007679 0.42875 2.67176
5 3IQE F42 0.02477 0.41692 2.67176
6 3IQE H4M 0.02343 0.40734 2.67176
7 2HFP NSI 0.02548 0.40639 2.67176
8 2DBZ NAP 0.02121 0.41331 2.99401
9 4ZOM 4Q3 0.04816 0.40409 3.11111
10 3ZS7 ATP 0.007119 0.42953 3.43511
11 2R75 01G 0.0205 0.4205 3.43511
12 5XDT MB3 0.02989 0.41189 3.43511
13 5XDT GDP 0.02594 0.40888 3.43511
14 4RW3 TDA 0.002556 0.40369 3.43511
15 1YKD CMP 0.0127 0.41463 3.51759
16 4GU5 FAD 0.03749 0.40861 3.52505
17 4ZGS NAD 0.01618 0.41574 3.62694
18 1LLF F23 0.01152 0.44159 3.81679
19 1YBH FAD 0.03844 0.41125 3.81679
20 3WCA FPS 0.03786 0.40735 3.81679
21 4CSS CWX 0.02616 0.41309 4.29448
22 4XRZ SI6 0.01685 0.40673 4.59364
23 1JF0 CZH 0.01152 0.43316 4.61538
24 1QV1 CZH 0.01642 0.42768 4.61538
25 4WRI OKA 0.03796 0.40867 4.6875
26 4EUU BX7 0.04751 0.40022 4.70219
27 2Q1H AS4 0.03241 0.40026 4.8
28 2F59 INI 0.02586 0.40871 5.09554
29 2ODE ALF GDP 0.03588 0.40573 5.34351
30 4NKT 2KH 0.02949 0.40084 5.34351
31 4GUT FAD 0.03619 0.40714 5.64516
32 5IF4 6AK 0.0326 0.41032 5.66038
33 5X8Q 82R 0.02362 0.40579 5.81395
34 1IID NHM 0.03992 0.40881 6.10687
35 3UZO GLU 0.02515 0.41332 6.14525
36 3F8K COA 0.01078 0.42446 6.25
37 5X80 SAL 0.008334 0.40893 6.25
38 2C29 NAP 0.007639 0.45922 6.52819
39 2C29 DQH 0.007639 0.45922 6.52819
40 3D78 NBB 0.03019 0.40713 6.72269
41 2AIB ERG 0.004172 0.44819 7.14286
42 4H07 IPH 0.02983 0.41252 7.14286
43 1OE0 TTP 0.0247 0.40253 7.3913
44 2VG1 FPP 0.02054 0.42062 7.45614
45 2E5Y ATP 0.00846 0.41767 7.5188
46 4LNU GTP 0.03007 0.40979 7.63359
47 5APK 76E 0.03641 0.40246 7.63359
48 2W3L DRO 0.00414 0.42941 7.63889
49 3RET SAL 0.02177 0.40186 7.92079
50 3RET PYR 0.02177 0.40186 7.92079
51 4WAS NAP 0.04692 0.40625 7.96703
52 4Q0L V14 0.0166 0.41832 7.98479
53 1R6D NAD 0.04943 0.41924 8.01527
54 3RGA ILD 0.03661 0.40263 8.01527
55 1LRI CLR 0.00291 0.45429 8.16327
56 1N4H REA 0.02491 0.40754 8.39695
57 1SVK ALF GDP 0.03355 0.40372 8.49858
58 5FNU L6I 0.02158 0.41188 9.0106
59 1OFU GDP 0.01378 0.41967 9.2437
60 1MID LAP 0.01484 0.40366 9.89011
61 1ECM TSA 0.03776 0.40379 10.0917
62 5U5G 7VD 0.01566 0.40017 10.3053
63 3B99 U51 0.004508 0.43638 10.3158
64 5MES 7LT 0.01076 0.41996 10.4348
65 3E8T UQ8 0.01344 0.44824 10.4545
66 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.009376 0.4106 11.1475
67 5D59 PHE 0.001626 0.45845 11.8321
68 2EVL GAL SPH EIC 0.002346 0.50046 12.9187
69 4U0I 0LI 0.03424 0.40817 16.4122
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