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 1256 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 1068 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 922 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: 56
This union binding pocket(no: 1) in the query (biounit: 5kax.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5JGL SAM 0.02459 0.40263 None
2 1EK6 NAI 0.01916 0.44124 2.40964
3 2Q4H AMP 0.01324 0.42576 2.40964
4 2O3Z AI7 0.03532 0.40908 3.01205
5 2FV5 541 0.04528 0.40099 3.01205
6 5G3N X28 0.02298 0.40579 3.14961
7 5KOK S9T 0.04228 0.40692 3.27456
8 2IV2 MGD 0.003034 0.47117 3.61446
9 4COL DTP 0.002385 0.4483 3.61446
10 2HFP NSI 0.005474 0.44134 3.61446
11 3PE2 E1B 0.04412 0.41402 3.61446
12 3F3E LEU 0.04773 0.40693 3.61446
13 3M2W L8I 0.01338 0.40632 3.61446
14 5LJ0 6XX 0.003087 0.45589 3.84615
15 4I4Z 2NE 0.0343 0.40633 4.21687
16 4AGQ P96 0.02119 0.40423 4.21687
17 2Q2V NAD 0.04695 0.4034 4.21687
18 4CQM NAP 0.0471 0.40007 4.21687
19 4BNU 9KQ 0.02609 0.4045 4.81928
20 5K52 OCD 0.02461 0.40425 4.81928
21 4B5P ACO 0.03393 0.40409 4.81928
22 5K53 STE 0.02345 0.40369 4.81928
23 2CB8 MYA 0.005776 0.40751 5.74713
24 5GK9 ACO 0.01979 0.41653 6.0241
25 3D3W NAP 0.03473 0.41055 6.0241
26 1PR9 NAP 0.03624 0.40955 6.0241
27 2VSS ACO 0.0196 0.40413 6.0241
28 2VSU ACO 0.01998 0.4037 6.0241
29 2WLG SOP 0.02572 0.43257 6.04651
30 4B0H DUR 0.04977 0.42886 6.25
31 4I42 1HA 0.02924 0.41005 6.62651
32 4YC9 4C1 0.01455 0.40451 6.62651
33 2JAP NDP 0.04487 0.40233 6.62651
34 4CDN FO1 0.02726 0.42892 7.22892
35 4CDN FAD 0.01232 0.42876 7.22892
36 3FRH SAH 0.02322 0.40865 7.22892
37 5IOK ACE GLN THR ALA ARG KCR SER THR 0.02677 0.41211 8.4507
38 3VHE 42Q 0.01447 0.42635 9.03614
39 4OAR 2S0 0.01536 0.41316 9.03614
40 3FUU ADN 0.01847 0.40903 9.03614
41 3ORF NAD 0.03071 0.40891 9.03614
42 1XPK CAA 0.0154 0.41947 9.63855
43 1XPM HMG 0.02083 0.41667 9.63855
44 1XPM CAA 0.034 0.40405 9.63855
45 5TZJ UD1 0.04201 0.40159 10.241
46 2NVA PL2 0.03378 0.40288 11.4458
47 4PJT 2YQ 0.01832 0.42334 13.253
48 2DYR PGV 0.02799 0.41875 14.2857
49 3T1A 5MA 0.02154 0.40386 14.4578
50 1MJJ HAL 0.01196 0.42521 15.0602
51 4M73 M72 0.0231 0.4243 15.0602
52 4M73 SAH 0.02323 0.42318 15.0602
53 3WV1 WHH 0.04532 0.41171 15.0602
54 2QV7 ADP 0.01554 0.40731 15.0602
55 3LCV SAM 0.02788 0.40449 17.4699
56 1BOB ACO 0.01369 0.42064 28.9157
Pocket No.: 2; Query (leader) PDB : 5KAX; Ligand: RHQ; Similar sites found: 18
This union binding pocket(no: 2) in the query (biounit: 5kax.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5J6C FMN 0.01849 0.40543 2.40964
2 5JKG 6LF 0.04352 0.4082 3.01205
3 1SG4 CO8 0.03595 0.40276 3.01205
4 2EVL GAL SPH EIC 0.04768 0.41732 3.61446
5 1LYB IVA VAL VAL STA ALA STA 0.04184 0.40048 4.21687
6 5L4L NAP 0.03321 0.40191 4.81928
7 3G5K BB2 0.01852 0.40142 4.81928
8 2ZFZ ARG 0.04128 0.41722 5.06329
9 4F9C 0SX 0.02121 0.40047 6.25
10 1DKF BMS 0.02405 0.40634 7.22892
11 5G5W R8C 0.02092 0.41526 9.63855
12 1LOX RS7 0.01759 0.40458 10.8434
13 5DY5 5GR 0.04887 0.42183 11.4458
14 4CRL C1I 0.0361 0.40856 13.8554
15 3C1M ANP 0.02382 0.40162 13.8554
16 2DYS PGV 0.02312 0.42123 14.2857
17 1H0H MGD 0.04452 0.40766 18.6747
18 3ZIA ADP 0.01753 0.40466 26.506
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