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@@...
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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 309 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 263 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 221 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: 125
No: Ligand ECFP6 Tc MDL keys Tc
1 4BN 1 1
2 5TW 1 1
3 CO6 0.680723 0.935484
4 YXS 0.664706 0.852941
5 YXR 0.664706 0.852941
6 MCA 0.658824 0.925532
7 ACO 0.656627 0.946237
8 OXK 0.654762 0.914894
9 UCA 0.652406 0.956989
10 IRC 0.651163 0.924731
11 BCO 0.643275 0.914894
12 3KK 0.639053 0.935484
13 2MC 0.637427 0.957447
14 MRS 0.636872 0.93617
15 MRR 0.636872 0.93617
16 COS 0.634731 0.894737
17 CAO 0.634731 0.885417
18 3HC 0.633721 0.924731
19 IVC 0.633721 0.924731
20 1VU 0.631579 0.925532
21 MC4 0.626437 0.947368
22 1HE 0.624277 0.915789
23 MLC 0.624277 0.914894
24 A1S 0.624277 0.914894
25 BYC 0.622857 0.935484
26 1GZ 0.622857 0.925532
27 CMC 0.622093 0.894737
28 COO 0.62069 0.935484
29 CAA 0.62069 0.924731
30 FYN 0.619883 0.913979
31 BCA 0.619318 0.925532
32 2CP 0.617143 0.905263
33 SCA 0.617143 0.914894
34 SOP 0.616279 0.914894
35 COK 0.616279 0.894737
36 COW 0.613636 0.925532
37 HGG 0.613636 0.914894
38 KFV 0.613636 0.861386
39 FAQ 0.610169 0.935484
40 F8G 0.609626 0.978723
41 2NE 0.608939 0.915789
42 0T1 0.607143 0.893617
43 COA 0.607143 0.913979
44 GRA 0.606742 0.914894
45 HXC 0.606742 0.93617
46 30N 0.605882 0.841584
47 MYA 0.605556 0.93617
48 ST9 0.605556 0.93617
49 5F9 0.605556 0.93617
50 UCC 0.605556 0.93617
51 MFK 0.605556 0.93617
52 DCC 0.605556 0.93617
53 DCA 0.60479 0.893617
54 ETB 0.60479 0.882979
55 2KQ 0.60452 0.93617
56 3CP 0.60452 0.894737
57 4KX 0.604396 0.967742
58 TGC 0.603352 0.905263
59 LCV 0.602273 0.84466
60 SO5 0.602273 0.84466
61 1CZ 0.6 0.905263
62 CO8 0.6 0.93617
63 WCA 0.598901 0.93617
64 CS8 0.598901 0.926316
65 FCX 0.598837 0.865979
66 FAM 0.598837 0.875
67 KGP 0.597701 0.852941
68 YZS 0.597701 0.852941
69 0FQ 0.596685 0.914894
70 AMX 0.596491 0.903226
71 HDC 0.595628 0.93617
72 COF 0.595506 0.876289
73 8Z2 0.594595 0.946809
74 0ET 0.593407 0.915789
75 SCO 0.593023 0.893617
76 CMX 0.593023 0.893617
77 HFQ 0.592391 0.895833
78 4CA 0.592179 0.905263
79 CAJ 0.590909 0.894737
80 DAK 0.589189 0.926316
81 YNC 0.589189 0.925532
82 MCD 0.588571 0.914894
83 NHQ 0.588235 0.904255
84 4CO 0.587912 0.905263
85 01K 0.587302 0.914894
86 HAX 0.586207 0.875
87 NMX 0.585227 0.831683
88 01A 0.584699 0.877551
89 CIC 0.582418 0.894737
90 SCD 0.581921 0.893617
91 J5H 0.580645 0.935484
92 CA6 0.579545 0.852941
93 NHW 0.578378 0.915789
94 NHM 0.578378 0.915789
95 UOQ 0.578378 0.915789
96 YE1 0.575419 0.904255
97 1CV 0.572973 0.914894
98 KGJ 0.569832 0.841584
99 KGA 0.569061 0.833333
100 CA8 0.569061 0.852941
101 1HA 0.565445 0.915789
102 CCQ 0.565217 0.896907
103 COT 0.559586 0.914894
104 N9V 0.556757 0.885417
105 CA3 0.553846 0.914894
106 S0N 0.548387 0.894737
107 7L1 0.548023 0.946237
108 CA5 0.54 0.877551
109 JBT 0.537383 0.89899
110 93P 0.537313 0.905263
111 93M 0.531707 0.905263
112 CO7 0.524324 0.935484
113 OXT 0.504673 0.917526
114 COD 0.5 0.903226
115 BSJ 0.481481 0.886598
116 PLM COA 0.479592 0.905263
117 COA PLM 0.479592 0.905263
118 HMG 0.476923 0.884211
119 COA FLC 0.472826 0.882979
120 ASP ASP ASP ILE CMC NH2 0.450237 0.85567
121 SFC 0.441176 0.93617
122 RFC 0.441176 0.93617
123 ACE SER ASP ALY THR NH2 COA 0.433036 0.875
124 191 0.41 0.89
125 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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