Receptor
PDB id Resolution Class Description Source Keywords
4W97 1.6 Å NON-ENZYME: TRANSCRIPT_TRANSLATE STRUCTURE OF KETOSTEROID TRANSCRIPTIONAL REGULATOR KSTR2 OF MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS CHOLESTEROL CATABOLISM KSTR2 TRANSCRIPTION REGULATOR TETTURN-HELIX STRUCTURAL GENOMICS MIDWEST CENTER FOR STRUCTUGENOMICS MCSG PSI-BIOLOGY TRANSCRIPTION
Ref.: STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF A KET TRANSCRIPTIONAL REGULATOR OF MYCOBACTERIUM TUBERCUL J.BIOL.CHEM. V. 290 872 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:305;
A:304;
A:302;
A:303;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
UCA A:301;
Valid;
none;
Kd = 80 nM
987.798 C34 H52 N7 O19 P3 S C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4W97 1.6 Å NON-ENZYME: TRANSCRIPT_TRANSLATE STRUCTURE OF KETOSTEROID TRANSCRIPTIONAL REGULATOR KSTR2 OF MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS CHOLESTEROL CATABOLISM KSTR2 TRANSCRIPTION REGULATOR TETTURN-HELIX STRUCTURAL GENOMICS MIDWEST CENTER FOR STRUCTUGENOMICS MCSG PSI-BIOLOGY TRANSCRIPTION
Ref.: STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF A KET TRANSCRIPTIONAL REGULATOR OF MYCOBACTERIUM TUBERCUL J.BIOL.CHEM. V. 290 872 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 309 families.
1 4W97 Kd = 80 nM UCA C34 H52 N7 O19 P3 S C[C@]12CCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 4W97 Kd = 80 nM UCA C34 H52 N7 O19 P3 S C[C@]12CCC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 221 families.
1 4W97 Kd = 80 nM UCA C34 H52 N7 O19 P3 S C[C@]12CCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: UCA; Similar ligands found: 128
No: Ligand ECFP6 Tc MDL keys Tc
1 UCA 1 1
2 1HE 0.738562 0.956044
3 BCO 0.738562 0.955556
4 SCA 0.729032 0.955556
5 MLC 0.727273 0.955556
6 1VU 0.72549 0.966667
7 CAA 0.722581 0.966292
8 ACO 0.721854 0.988764
9 3HC 0.716129 0.966292
10 IVC 0.716129 0.966292
11 HXC 0.71519 0.977778
12 GRA 0.71519 0.955556
13 CO6 0.714286 0.977528
14 UCC 0.7125 0.977778
15 DCC 0.7125 0.977778
16 MFK 0.7125 0.977778
17 MYA 0.7125 0.977778
18 5F9 0.7125 0.977778
19 ST9 0.7125 0.977778
20 CO8 0.70625 0.977778
21 HGG 0.702532 0.955556
22 3KK 0.701299 0.977528
23 YNC 0.701219 0.945055
24 FAQ 0.698113 0.977528
25 CAO 0.697368 0.923913
26 COS 0.697368 0.934066
27 OXK 0.696774 0.955556
28 1GZ 0.691824 0.945055
29 COO 0.689873 0.955556
30 MCA 0.689873 0.966667
31 TGC 0.689441 0.945055
32 2MC 0.687898 0.935484
33 YXR 0.685535 0.887755
34 YXS 0.685535 0.887755
35 CMC 0.681529 0.934066
36 IRC 0.68125 0.966292
37 FYN 0.679487 0.955056
38 HDC 0.678788 0.977778
39 COK 0.675159 0.934066
40 SOP 0.675159 0.955556
41 MC4 0.675 0.925532
42 A1S 0.672956 0.955556
43 CS8 0.672727 0.967033
44 COW 0.670807 0.966667
45 BYC 0.670807 0.977528
46 KFV 0.670807 0.896907
47 4KX 0.668675 0.945652
48 0T1 0.666667 0.933333
49 BCA 0.666667 0.966667
50 COA 0.666667 0.955056
51 MRS 0.664671 0.977778
52 MRR 0.664671 0.977778
53 1CZ 0.664634 0.945055
54 2CP 0.664596 0.945055
55 30N 0.664516 0.876289
56 DCA 0.664474 0.933333
57 F8G 0.662791 0.956989
58 WCA 0.662651 0.956044
59 COF 0.660494 0.913979
60 3CP 0.660494 0.934066
61 8Z2 0.656805 0.967033
62 FCX 0.656051 0.903226
63 FAM 0.656051 0.913043
64 2NE 0.654545 0.956044
65 AMX 0.653846 0.94382
66 ETB 0.653595 0.922222
67 4BN 0.652406 0.956989
68 5TW 0.652406 0.956989
69 DAK 0.650888 0.945652
70 2KQ 0.650307 0.977778
71 CMX 0.649682 0.933333
72 SCO 0.649682 0.933333
73 0ET 0.646707 0.956044
74 4CA 0.646341 0.945055
75 SCD 0.645963 0.933333
76 HAX 0.641509 0.913043
77 CAJ 0.635802 0.934066
78 CCQ 0.634731 0.935484
79 CIC 0.634731 0.934066
80 MCD 0.63354 0.955556
81 YZS 0.63354 0.887755
82 KGP 0.63354 0.887755
83 CA6 0.63354 0.887755
84 1CV 0.633136 0.955556
85 J5H 0.631579 0.977528
86 4CO 0.630952 0.945055
87 0FQ 0.630952 0.955556
88 NHQ 0.630058 0.944444
89 NMX 0.62963 0.865979
90 UOQ 0.629412 0.956044
91 NHM 0.629412 0.956044
92 NHW 0.629412 0.956044
93 01K 0.628571 0.955556
94 SO5 0.628049 0.878788
95 LCV 0.628049 0.878788
96 01A 0.627219 0.914894
97 1HA 0.622857 0.956044
98 KGJ 0.621951 0.876289
99 YE1 0.618182 0.944444
100 HFQ 0.616279 0.934783
101 CA8 0.610778 0.887755
102 KGA 0.610778 0.867347
103 S0N 0.605882 0.934066
104 7L1 0.598765 0.988764
105 COT 0.597765 0.955556
106 CA3 0.582418 0.955556
107 CO7 0.579882 0.955556
108 CA5 0.575269 0.914894
109 93M 0.573684 0.945055
110 93P 0.572192 0.945055
111 N9V 0.568965 0.903226
112 JBT 0.554455 0.936842
113 COA PLM 0.553672 0.945055
114 PLM COA 0.553672 0.945055
115 COD 0.546584 0.94382
116 OXT 0.535 0.956989
117 HMG 0.533708 0.923077
118 BSJ 0.517413 0.924731
119 COA FLC 0.505882 0.922222
120 ASP ASP ASP ILE CMC NH2 0.469697 0.892473
121 191 0.467033 0.868687
122 ACE SER ASP ALY THR NH2 COA 0.457143 0.913043
123 RFC 0.453125 0.977778
124 SFC 0.453125 0.977778
125 PAP 0.446667 0.775281
126 0WD 0.439306 0.774194
127 PPS 0.428571 0.721649
128 A3P 0.406667 0.764045
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4W97; Ligand: UCA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4w97.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4W97; Ligand: UCA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4w97.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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