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 = 0.08 uM
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 308 families.
1 4W97 Kd = 0.08 uM 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 266 families.
1 4W97 Kd = 0.08 uM 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 220 families.
1 4W97 Kd = 0.08 uM UCA C34 H52 N7 O19 P3 S C[C@]12CCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: UCA; Similar ligands found: 138
No: Ligand ECFP6 Tc MDL keys Tc
1 UCA 1 1
2 BCO 0.738562 0.955556
3 1HE 0.738562 0.956044
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 IVC 0.716129 0.966292
10 3HC 0.716129 0.966292
11 GRA 0.71519 0.955556
12 HXC 0.71519 0.977778
13 CO6 0.714286 0.977528
14 MYA 0.7125 0.977778
15 DCC 0.7125 0.977778
16 ST9 0.7125 0.977778
17 UCC 0.7125 0.977778
18 5F9 0.7125 0.977778
19 MFK 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 COS 0.697368 0.934066
26 CAO 0.697368 0.923913
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 SOP 0.675159 0.955556
40 COK 0.675159 0.934066
41 MC4 0.675 0.925532
42 A1S 0.672956 0.955556
43 CS8 0.672727 0.967033
44 KFV 0.670807 0.896907
45 COW 0.670807 0.966667
46 BYC 0.670807 0.977528
47 4KX 0.668675 0.945652
48 COA 0.666667 0.955056
49 0T1 0.666667 0.933333
50 BCA 0.666667 0.966667
51 MRR 0.664671 0.977778
52 MRS 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 3CP 0.660494 0.934066
60 COF 0.660494 0.913979
61 8Z2 0.656805 0.967033
62 FAM 0.656051 0.913043
63 FCX 0.656051 0.903226
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 SCO 0.649682 0.933333
72 CMX 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 CIC 0.634731 0.934066
79 CCQ 0.634731 0.935484
80 KGP 0.63354 0.887755
81 CA6 0.63354 0.887755
82 MCD 0.63354 0.955556
83 YZS 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 NHM 0.629412 0.956044
91 UOQ 0.629412 0.956044
92 NHW 0.629412 0.956044
93 01K 0.628571 0.955556
94 LCV 0.628049 0.878788
95 SO5 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 KGA 0.610778 0.867347
102 CA8 0.610778 0.887755
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 RMW 0.575269 0.956044
110 93M 0.573684 0.945055
111 93P 0.572192 0.945055
112 BUA COA 0.570588 0.923077
113 N9V 0.568965 0.903226
114 JBT 0.554455 0.936842
115 6NA COA 0.554286 0.945055
116 PLM COA 0.553672 0.945055
117 X90 COA 0.553672 0.945055
118 MYR COA 0.553672 0.945055
119 EO3 COA 0.553672 0.945055
120 DCR COA 0.553672 0.945055
121 DKA COA 0.553672 0.945055
122 DAO COA 0.553672 0.945055
123 COD 0.546584 0.94382
124 OXT 0.535 0.956989
125 HMG 0.533708 0.923077
126 BSJ 0.517413 0.924731
127 COA FLC 0.505882 0.922222
128 ASP ASP ASP ILE NH2 CMC 0.469697 0.892473
129 MET VAL ASN ALA CMC 0.461538 0.913043
130 ACE SER ASP ALY THR NH2 COA 0.457143 0.913043
131 SFC 0.453125 0.977778
132 RFC 0.453125 0.977778
133 PAP 0.446667 0.775281
134 0WD 0.439306 0.774194
135 ACE MET LEU GLY PRO NH2 COA 0.434389 0.913043
136 PPS 0.428571 0.721649
137 5AD NJS 0.427861 0.914894
138 A3P 0.406667 0.764045
Similar Ligands (3D)
Ligand no: 1; Ligand: UCA; Similar ligands found: 0
No: Ligand Similarity coefficient
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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