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Receptor
PDB id Resolution Class Description Source Keywords
5KAX 2 Å NON-ENZYME: OTHER THE STRUCTURE OF CTR107 PROTEIN BOUND TO RHODAMINE 6G CHLOROBIUM TEPIDUM (STRAIN ATCC 49652 12025 / NBRC 103806 / TLS) GYRI-LIKE DOMATIN MULTI-DRUG RECOGNITION UNKNOWN FUNCTION
Ref.: SOLUTION BINDING AND STRUCTURAL ANALYSES REVEAL POT MULTIDRUG RESISTANCE FUNCTIONS FOR SAV2435 AND CTR1 OTHER GYRI-LIKE PROTEINS. BIOCHEMISTRY V. 55 4850 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:203;
A:202;
A:204;
A:205;
A:206;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
RHQ B:201;
A:201;
Valid;
Valid;
none;
none;
Kd = 0.78 uM
443.557 C28 H31 N2 O3 CCNc1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5KAX 2 Å NON-ENZYME: OTHER THE STRUCTURE OF CTR107 PROTEIN BOUND TO RHODAMINE 6G CHLOROBIUM TEPIDUM (STRAIN ATCC 49652 12025 / NBRC 103806 / TLS) GYRI-LIKE DOMATIN MULTI-DRUG RECOGNITION UNKNOWN FUNCTION
Ref.: SOLUTION BINDING AND STRUCTURAL ANALYSES REVEAL POT MULTIDRUG RESISTANCE FUNCTIONS FOR SAV2435 AND CTR1 OTHER GYRI-LIKE PROTEINS. BIOCHEMISTRY V. 55 4850 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5KAX Kd = 0.78 uM RHQ C28 H31 N2 O3 CCNc1cc2c(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5KAX Kd = 0.78 uM RHQ C28 H31 N2 O3 CCNc1cc2c(....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 5KAX Kd = 0.78 uM RHQ C28 H31 N2 O3 CCNc1cc2c(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RHQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 RHQ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5KAX; Ligand: RHQ; Similar sites found with APoc: 112
This union binding pocket(no: 1) in the query (biounit: 5kax.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4IJ6 SEP None
2 2V1O COA None
3 5JGL SAM None
4 1EK6 UPG 2.40964
5 1EK6 NAI 2.40964
6 2Q4H AMP 2.40964
7 2GDZ NAD 2.40964
8 4RC8 STE 3.01205
9 2O3Z AI7 3.01205
10 2FV5 541 3.01205
11 5G3N X28 3.14961
12 5KOK S9T 3.27456
13 5KOK SAH 3.27456
14 2IV2 MGD 3.61446
15 4COL DTP 3.61446
16 2HFP NSI 3.61446
17 4GLW NMN 3.61446
18 3F3E LEU 3.61446
19 3M2W L8I 3.61446
20 1T3D CYS 3.61446
21 2BMB PMM 3.61446
22 2UW1 GVM 3.61446
23 5LJ0 6XX 3.84615
24 4NTD FAD 4.21687
25 1E6W NAD 4.21687
26 5GWT SIN 4.21687
27 1E3W NAD 4.21687
28 1U7T TDT 4.21687
29 5FUW QBT 4.21687
30 4CQM NAP 4.21687
31 4I4Z 2NE 4.21687
32 5FUW THM 4.21687
33 5O1I 9GH 4.21687
34 5GWT NAD 4.21687
35 2Q2V NAD 4.21687
36 3A4V PYR 4.21687
37 3FSY SCA 4.81928
38 3OU2 SAH 4.81928
39 4B5P ACO 4.81928
40 4QIJ 1HA 4.81928
41 4BNU 9KQ 4.81928
42 5K52 OCD 4.81928
43 5K53 STE 4.81928
44 4JGT PYR 4.81928
45 5B4T NAD 5
46 5B4T 3HR 5
47 2QQ0 THM 5.42169
48 2QQ0 ANP 5.42169
49 4URF NAD 5.42169
50 2QQ0 TMP 5.42169
51 2QQ0 ADP 5.42169
52 2XCG XCG 5.42169
53 2CB8 MYA 5.74713
54 5GK9 ACO 6.0241
55 3D3W NAP 6.0241
56 1PR9 NAP 6.0241
57 2VSS ACO 6.0241
58 2VSU ACO 6.0241
59 1XF1 CIT 6.0241
60 5X9D 80F 6.62651
61 1X1T NAD 6.62651
62 4I42 1HA 6.62651
63 4YC9 4C1 6.62651
64 2JAP NDP 6.62651
65 4CDN FO1 7.22892
66 4CDN FAD 7.22892
67 6GKV SAH 7.22892
68 2J4K U5P 7.22892
69 3FRH SAH 7.22892
70 1WUR 8DG 7.22892
71 3I51 6PL 7.22892
72 3DLA NXX 7.83133
73 5EEH P9P 8.43373
74 5XNC MTA 8.43373
75 3VHE 42Q 9.03614
76 6BA2 7KM 9.03614
77 4OAR 2S0 9.03614
78 3FUU ADN 9.03614
79 3ORF NAD 9.03614
80 6F68 4EU 9.63855
81 6F68 GSH 9.63855
82 1XPK CAA 9.63855
83 1XPM HMG 9.63855
84 1H9G COA MYR 9.63855
85 5EJ2 NAD 9.63855
86 1XPM CAA 9.63855
87 3SJU NDP 9.67742
88 5TZJ UD1 10.241
89 1A8R GTP 10.8434
90 2NVA PL2 11.4458
91 2BD0 NAP 12.0482
92 2WSB NAD 13.253
93 2DYS TGL 14.2857
94 5ZCO TGL 14.2857
95 2DYR TGL 14.2857
96 5Z84 TGL 14.2857
97 5ZCO PGV 14.2857
98 2DYR PGV 14.2857
99 2DYS PGV 14.2857
100 5Z84 PGV 14.2857
101 3WBF API 14.4578
102 3T1A 5MA 14.4578
103 1E8G FAD 15.0602
104 1E8G FCR 15.0602
105 1MJJ HAL 15.0602
106 4M73 M72 15.0602
107 4M73 SAH 15.0602
108 3WV1 WHH 15.0602
109 2QV7 ADP 15.0602
110 3LCV SAM 17.4699
111 3RMK BML 19.2771
112 1BOB ACO 28.9157
Pocket No.: 2; Query (leader) PDB : 5KAX; Ligand: RHQ; Similar sites found with APoc: 39
This union binding pocket(no: 2) in the query (biounit: 5kax.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2FPU HSO None
2 5J6C FMN 2.40964
3 5JKG 6LF 3.01205
4 1SG4 CO8 3.01205
5 2EVL GAL SPH EIC 3.61446
6 5AAV GW5 3.61446
7 6CR2 LFV 3.61446
8 5O2D 9HH 3.61446
9 1YXM ADE 4.21687
10 4UCI ADN 4.21687
11 1LYB IVA VAL VAL STA ALA STA 4.21687
12 4ZUL UN1 4.81928
13 3RHJ NAP 4.81928
14 4EWH T77 4.81928
15 5L4L NAP 4.81928
16 3G5K BB2 4.81928
17 2FLI DX5 4.81928
18 1H5Q NAP 4.81928
19 2ZFZ ARG 5.06329
20 2J0W ADP 5.42169
21 6MVU K4V 5.42169
22 6GEH FAD 6.0241
23 4F9C 0SX 6.25
24 1DUB CAA 6.62651
25 3RUV ANP 6.62651
26 3GDN MXN 6.62651
27 1DKF BMS 7.22892
28 5G5W R8C 9.63855
29 4IZC 1GZ 10.241
30 1LOX RS7 10.8434
31 5OGX FAD 10.8434
32 6G96 ACO 11.4458
33 5DY5 5GR 11.4458
34 4CRL C1I 13.8554
35 3C1M ANP 13.8554
36 5GM1 SAH 13.8554
37 5TKJ ALA VAL GLY ILE GLY ALA VAL PHE 13.8554
38 1H0H MGD 18.6747
39 3ZIA ADP 26.506
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