Receptor
PDB id Resolution Class Description Source Keywords
5CXI 2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS KSTR IN COMP 3-OXO-23,24-BISNORCHOL-4-EN-22-OYL-COA (4-BNC-COA) MYCOBACTERIUM TUBERCULOSIS TRANSCRIPTIONAL REPRESSOR TETR FAMILY TCHOLESTEROL CATABOLITHIOESTER LIGAND STRUCTURAL GENOMICS TB STRUCTURAL GENOMICONSORTIUM TBSGC TRANSCRIPTION
Ref.: THE STRUCTURE OF THE TRANSCRIPTIONAL REPRESSOR KSTR COMPLEX WITH COA THIOESTER CHOLESTEROL METABOLITES LIGHT ON THE REGULATION OF CHOLESTEROL CATABOLISM I MYCOBACTERIUM TUBERCULOSIS. J.BIOL.CHEM. V. 291 7256 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5TW B:201;
A:201;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0;
Atoms found LESS than expected: % Diff = 0;
Kd = 280 nM
1094.01 C43 H66 N7 O18 P3 S C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5CXI 2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS KSTR IN COMP 3-OXO-23,24-BISNORCHOL-4-EN-22-OYL-COA (4-BNC-COA) MYCOBACTERIUM TUBERCULOSIS TRANSCRIPTIONAL REPRESSOR TETR FAMILY TCHOLESTEROL CATABOLITHIOESTER LIGAND STRUCTURAL GENOMICS TB STRUCTURAL GENOMICONSORTIUM TBSGC TRANSCRIPTION
Ref.: THE STRUCTURE OF THE TRANSCRIPTIONAL REPRESSOR KSTR COMPLEX WITH COA THIOESTER CHOLESTEROL METABOLITES LIGHT ON THE REGULATION OF CHOLESTEROL CATABOLISM I MYCOBACTERIUM TUBERCULOSIS. J.BIOL.CHEM. V. 291 7256 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 5CXI Kd = 280 nM 5TW C43 H66 N7 O18 P3 S C[C@@H]([C....
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 5CXI Kd = 280 nM 5TW C43 H66 N7 O18 P3 S C[C@@H]([C....
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 5CXI Kd = 280 nM 5TW C43 H66 N7 O18 P3 S C[C@@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5TW; Similar ligands found: 113
No: Ligand ECFP6 Tc MDL keys Tc
1 4BN 1 1
2 5TW 1 1
3 CO6 0.680723 0.935484
4 MCA 0.658824 0.925532
5 ACO 0.656627 0.946237
6 OXK 0.654762 0.914894
7 UCA 0.652406 0.956989
8 IRC 0.651163 0.924731
9 BCO 0.643275 0.914894
10 3KK 0.639053 0.935484
11 2MC 0.637427 0.957447
12 MRS 0.636872 0.93617
13 MRR 0.636872 0.93617
14 CAO 0.634731 0.885417
15 COS 0.634731 0.894737
16 3HC 0.633721 0.924731
17 IVC 0.633721 0.924731
18 1VU 0.631579 0.925532
19 MC4 0.626437 0.947368
20 A1S 0.624277 0.914894
21 MLC 0.624277 0.914894
22 1HE 0.624277 0.915789
23 1GZ 0.622857 0.925532
24 BYC 0.622857 0.935484
25 CMC 0.622093 0.894737
26 CAA 0.62069 0.924731
27 COO 0.62069 0.935484
28 FYN 0.619883 0.913979
29 BCA 0.619318 0.925532
30 SCA 0.617143 0.914894
31 2CP 0.617143 0.905263
32 COK 0.616279 0.894737
33 SOP 0.616279 0.914894
34 HGG 0.613636 0.914894
35 COW 0.613636 0.925532
36 FAQ 0.610169 0.935484
37 F8G 0.609626 0.978723
38 2NE 0.608939 0.915789
39 0T1 0.607143 0.893617
40 COA 0.607143 0.913979
41 GRA 0.606742 0.914894
42 HXC 0.606742 0.93617
43 30N 0.605882 0.841584
44 MFK 0.605556 0.93617
45 UCC 0.605556 0.93617
46 5F9 0.605556 0.93617
47 DCC 0.605556 0.93617
48 ST9 0.605556 0.93617
49 MYA 0.605556 0.93617
50 ETB 0.60479 0.882979
51 DCA 0.60479 0.893617
52 3CP 0.60452 0.894737
53 2KQ 0.60452 0.93617
54 4KX 0.604396 0.967742
55 TGC 0.603352 0.905263
56 CO8 0.6 0.93617
57 1CZ 0.6 0.905263
58 CS8 0.598901 0.926316
59 WCA 0.598901 0.93617
60 FAM 0.598837 0.875
61 FCX 0.598837 0.865979
62 0FQ 0.596685 0.914894
63 AMX 0.596491 0.903226
64 HDC 0.595628 0.93617
65 COF 0.595506 0.876289
66 8Z2 0.594595 0.946809
67 0ET 0.593407 0.915789
68 SCO 0.593023 0.893617
69 CMX 0.593023 0.893617
70 HFQ 0.592391 0.895833
71 4CA 0.592179 0.905263
72 CAJ 0.590909 0.894737
73 DAK 0.589189 0.926316
74 YNC 0.589189 0.925532
75 MCD 0.588571 0.914894
76 NHQ 0.588235 0.904255
77 4CO 0.587912 0.905263
78 01K 0.587302 0.914894
79 HAX 0.586207 0.875
80 NMX 0.585227 0.831683
81 01A 0.584699 0.877551
82 CIC 0.582418 0.894737
83 SCD 0.581921 0.893617
84 CA6 0.579545 0.852941
85 UOQ 0.578378 0.915789
86 NHW 0.578378 0.915789
87 NHM 0.578378 0.915789
88 YE1 0.575419 0.904255
89 1CV 0.572973 0.914894
90 CA8 0.569061 0.852941
91 1HA 0.565445 0.915789
92 CCQ 0.565217 0.896907
93 COT 0.559586 0.914894
94 CA3 0.553846 0.914894
95 S0N 0.548387 0.894737
96 7L1 0.548023 0.946237
97 CA5 0.54 0.877551
98 JBT 0.537383 0.89899
99 93P 0.537313 0.905263
100 93M 0.531707 0.905263
101 CO7 0.524324 0.935484
102 OXT 0.504673 0.917526
103 COD 0.5 0.903226
104 BSJ 0.481481 0.886598
105 PLM COA 0.479592 0.905263
106 COA PLM 0.479592 0.905263
107 HMG 0.476923 0.884211
108 ASP ASP ASP ILE CMC NH2 0.450237 0.85567
109 SFC 0.441176 0.93617
110 RFC 0.441176 0.93617
111 ACE SER ASP ALY THR NH2 COA 0.433036 0.875
112 191 0.41 0.89
113 PAP 0.406061 0.741935
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5CXI; Ligand: 5TW; 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: 5cxi.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5CXI; Ligand: 5TW; 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: 5cxi.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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