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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 F RHODOBACTER SPHAEROIDES COMPLEXED WITH DEOXYCHOLIC ACID RHODOBACTER SPHAEROIDES TRANSMEMBRANE PROTEIN COMPLEX DEOXYCHOLIC ACID COPPER ELETRANSPORT HEME HYDROGEN ION TRANSPORT ION TRANSPORT IROMEMBRANE METAL-BINDING OXIDOREDUCTASE RESPIRATORY CHAINTRANSMEMBRANE TRANSPORT
Ref.: A CONSERVED STEROID BINDING SITE IN CYTOCHROME C OX 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 F RHODOBACTER SPHAEROIDES COMPLEXED WITH DEOXYCHOLIC ACID RHODOBACTER SPHAEROIDES TRANSMEMBRANE PROTEIN COMPLEX DEOXYCHOLIC ACID COPPER ELETRANSPORT HEME HYDROGEN ION TRANSPORT ION TRANSPORT IROMEMBRANE METAL-BINDING OXIDOREDUCTASE RESPIRATORY CHAINTRANSMEMBRANE TRANSPORT
Ref.: A CONSERVED STEROID BINDING SITE IN CYTOCHROME C OX 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 7 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 7 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 6 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 with APoc: 117
This union binding pocket(no: 1) in the query (biounit: 3dtu.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO4 PIH None
2 1ZCB GDP 1.9337
3 5G5W R8C 2.29008
4 1U1I NAD 2.29008
5 1NW5 SAM 2.29008
6 3T03 3T0 2.67176
7 1J49 NAD 2.67176
8 3IQE F42 2.67176
9 2HFP NSI 2.67176
10 3IQE H4M 2.67176
11 5A4W QCT 2.83019
12 2DBZ NAP 2.99401
13 4LY9 S6P 3.05344
14 4LY9 1YY 3.05344
15 5LOF 70R 3.05344
16 3VHE 42Q 3.06407
17 1HKU NAD 3.07263
18 6C1R EFD 3.08057
19 3ZS7 ATP 3.43511
20 2R75 01G 3.43511
21 5XDT MB3 3.43511
22 5XDT GDP 3.43511
23 2UXI G50 3.43511
24 4RW3 TDA 3.43511
25 1S4P MMA 3.44828
26 1YKD CMP 3.51759
27 4GU5 FAD 3.52505
28 4ZGS NAD 3.62694
29 1LLF F23 3.81679
30 1YBH FAD 3.81679
31 3WCA FPS 3.81679
32 4MGA 27L 3.92157
33 5Z21 NAI 4.18994
34 6BMM OLB 4.43686
35 5OSW DIU 4.58015
36 4XRZ SI6 4.59364
37 4QO5 NAG 4.60653
38 5A07 GDP 4.60829
39 1JF0 CZH 4.61538
40 1QV1 CZH 4.61538
41 4WRI OKA 4.6875
42 4EUU BX7 4.70219
43 2Q1H AS4 4.8
44 6G5J EM8 4.84848
45 3KB6 NAD 4.96183
46 4JKV 1KS 4.96183
47 2F59 INI 5.09554
48 3V66 D3A 5.29412
49 5IM3 DTP 5.34351
50 2ODE ALF GDP 5.34351
51 4NKT 2KH 5.34351
52 3KPX CZH 5.55556
53 4GUT FAD 5.64516
54 5IF4 6AK 5.66038
55 5X8Q 82R 5.81395
56 1IID NHM 6.10687
57 3UZO GLU 6.14525
58 3F8K COA 6.25
59 5X80 SAL 6.25
60 1KPG 16A 6.27178
61 2C29 DQH 6.52819
62 2C29 NAP 6.52819
63 5OWC AYZ 6.55738
64 3VVY ET 6.70103
65 3D78 NBB 6.72269
66 2AIB ERG 7.14286
67 4H07 IPH 7.14286
68 4C5N ACP 7.25191
69 4C5N PXL 7.25191
70 2VZZ SCA 7.33945
71 1OE0 TTP 7.3913
72 2VG1 FPP 7.45614
73 1N9G NAP 7.51295
74 2E5Y ATP 7.5188
75 5EIB GTP 7.63359
76 4LNU GTP 7.63359
77 5APK 76E 7.63359
78 2W3L DRO 7.63889
79 3RET SAL 7.92079
80 3RET PYR 7.92079
81 4WAS COO 7.96703
82 4WAS NAP 7.96703
83 3RGA ILD 8.01527
84 1LRI CLR 8.16327
85 3WUR O4B 8.18713
86 1N4H REA 8.39695
87 6CRK GDP 8.49421
88 1SVK ALF GDP 8.49858
89 5Y24 GLY MET PRO ARG GLY ALA 8.58586
90 5OCA 9QZ 8.73016
91 6FS0 E4W 8.83721
92 5FNU L6I 9.0106
93 4NE2 SH2 9.16031
94 4BR5 ANP 9.16031
95 1ESM COA 9.17722
96 1OFU GDP 9.2437
97 4PGK Y69 9.42623
98 1FK5 OLA 9.67742
99 4BFW ZVW 9.74843
100 3RYC GTP 9.79021
101 1MID LAP 9.89011
102 6BII NAP 9.92366
103 5U5G 7VD 10.3053
104 3B99 U51 10.3158
105 5XJ8 NKO 10.4478
106 3E8T UQ8 10.4545
107 2RHQ GAX 11.0687
108 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 11.1475
109 6BMS PLM 11.7302
110 4I6G FAD 11.8321
111 2EVL GAL SPH EIC 12.9187
112 2X5W K2B 12.9771
113 4IEN GDP 13.4969
114 5NM7 GLY 13.9098
115 4U0I 0LI 16.4122
116 4OGQ 7PH 32.2581
117 6BKL RIM 48.1481
118 3OKI OKI 50
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