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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@]...
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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 291 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 247 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 209 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: 116
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 HXC 0.71519 0.977778
12 GRA 0.71519 0.955556
13 CO6 0.714286 0.977528
14 ST9 0.7125 0.977778
15 5F9 0.7125 0.977778
16 MYA 0.7125 0.977778
17 MFK 0.7125 0.977778
18 DCC 0.7125 0.977778
19 UCC 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 CMC 0.681529 0.934066
34 IRC 0.68125 0.966292
35 FYN 0.679487 0.955056
36 HDC 0.678788 0.977778
37 SOP 0.675159 0.955556
38 COK 0.675159 0.934066
39 MC4 0.675 0.925532
40 A1S 0.672956 0.955556
41 CS8 0.672727 0.967033
42 BYC 0.670807 0.977528
43 COW 0.670807 0.966667
44 4KX 0.668675 0.945652
45 COA 0.666667 0.955056
46 0T1 0.666667 0.933333
47 BCA 0.666667 0.966667
48 MRS 0.664671 0.977778
49 MRR 0.664671 0.977778
50 1CZ 0.664634 0.945055
51 2CP 0.664596 0.945055
52 30N 0.664516 0.876289
53 DCA 0.664474 0.933333
54 F8G 0.662791 0.956989
55 WCA 0.662651 0.956044
56 COF 0.660494 0.913979
57 3CP 0.660494 0.934066
58 8Z2 0.656805 0.967033
59 FAM 0.656051 0.913043
60 FCX 0.656051 0.903226
61 2NE 0.654545 0.956044
62 AMX 0.653846 0.94382
63 ETB 0.653595 0.922222
64 4BN 0.652406 0.956989
65 5TW 0.652406 0.956989
66 DAK 0.650888 0.945652
67 2KQ 0.650307 0.977778
68 CMX 0.649682 0.933333
69 SCO 0.649682 0.933333
70 0ET 0.646707 0.956044
71 4CA 0.646341 0.945055
72 SCD 0.645963 0.933333
73 HAX 0.641509 0.913043
74 CAJ 0.635802 0.934066
75 CIC 0.634731 0.934066
76 CCQ 0.634731 0.935484
77 MCD 0.63354 0.955556
78 CA6 0.63354 0.887755
79 1CV 0.633136 0.955556
80 4CO 0.630952 0.945055
81 0FQ 0.630952 0.955556
82 NHQ 0.630058 0.944444
83 NMX 0.62963 0.865979
84 NHW 0.629412 0.956044
85 NHM 0.629412 0.956044
86 UOQ 0.629412 0.956044
87 01K 0.628571 0.955556
88 01A 0.627219 0.914894
89 1HA 0.622857 0.956044
90 YE1 0.618182 0.944444
91 HFQ 0.616279 0.934783
92 CA8 0.610778 0.887755
93 S0N 0.605882 0.934066
94 7L1 0.598765 0.988764
95 COT 0.597765 0.955556
96 CA3 0.582418 0.955556
97 CO7 0.579882 0.955556
98 CA5 0.575269 0.914894
99 93M 0.573684 0.945055
100 93P 0.572192 0.945055
101 JBT 0.554455 0.936842
102 PLM COA 0.553672 0.945055
103 COA PLM 0.553672 0.945055
104 COD 0.546584 0.94382
105 OXT 0.535 0.956989
106 HMG 0.533708 0.923077
107 BSJ 0.517413 0.924731
108 ASP ASP ASP ILE CMC NH2 0.469697 0.892473
109 191 0.467033 0.868687
110 ACE SER ASP ALY THR NH2 COA 0.457143 0.913043
111 RFC 0.453125 0.977778
112 SFC 0.453125 0.977778
113 PAP 0.446667 0.775281
114 0WD 0.439306 0.774194
115 PPS 0.428571 0.721649
116 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: 68
This union binding pocket(no: 1) in the query (biounit: 4w97.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 2WOR 2AN None
2 5NNT DPV None
3 4RYV ZEA 1.29032
4 3O01 DXC 1.5
5 1XMY ROL 2.01005
6 1XMU ROF 2.01005
7 4WGF HX2 2.5
8 4TV1 36M 2.5
9 5ZKC 3C0 2.5
10 4COV GLA GAL 2.5
11 5HCN DAO 2.5
12 5UGW GSH 2.85714
13 5E70 RCD 3
14 5W3Y IHP 3
15 2HZL PYR 3
16 1ZPD CIT 3.5
17 5A3Y VAL LYS 3.5
18 6EOP F15 3.5
19 2IBN I1N 3.5
20 4J6C STR 3.5
21 5CHR 4NC 3.64964
22 4UCC ZKW 3.86266
23 2VWA PTY 3.9604
24 4ARE FLC 4
25 6GPA GAL 4
26 5M36 9SZ 4.5
27 4MRP GSH 4.5
28 5M37 9SZ 4.5
29 4RJD TFP 4.54545
30 4O4Z N2O 4.54545
31 6CB2 OLC 5
32 5KOD IAC 5
33 5EEH P9P 5
34 2GBB CIT 5.12821
35 4LOC OXM 5.5
36 2UW1 GVM 5.5
37 4K90 MLA 6
38 4U0S ADP 6
39 1ZED PNP 6.5
40 5V4R MGT 6.79012
41 3GL0 HXX 7
42 2J1E NDG GAL 7.33333
43 1GEG GLC 7.5
44 5LX9 OLB 7.5
45 5OLK DTP 7.5
46 3RV5 DXC 7.86517
47 5IM3 DTP 8
48 5C1M OLC 8
49 2Q8G AZX 8.5
50 2CIX CEJ 9
51 5CX6 CDP 10
52 5C9J DAO 10.5
53 5DNU KKN 10.5
54 6CGN DA 11
55 4LH7 NMN 11.5
56 4IA6 EIC 11.5
57 2Y69 CHD 12.4031
58 5W7B MYR 12.5
59 1XZ3 ICF 15.5172
60 5LWY OLB 16.8067
61 3ZCB ATP 19.3548
62 5MWE TCE 19.7531
63 3N7S 3N7 22.9167
64 1T0S BML 25.5
65 4ZGM 32M 29.0323
66 5Z84 CHD 47.9452
67 5W97 CHD 47.9452
68 5ZCO CHD 47.9452
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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