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 = 0.569;
Atoms found LESS than expected: % Diff = 0.583;
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 257 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 222 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 185 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: 111
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 MRR 0.636872 0.93617
13 MRS 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 MLC 0.624277 0.914894
21 A1S 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 COO 0.62069 0.935484
27 CAA 0.62069 0.924731
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 SOP 0.616279 0.914894
33 COK 0.616279 0.894737
34 COW 0.613636 0.925532
35 HGG 0.613636 0.914894
36 FAQ 0.610169 0.935484
37 2NE 0.608939 0.915789
38 0T1 0.607143 0.893617
39 COA 0.607143 0.913979
40 HXC 0.606742 0.93617
41 GRA 0.606742 0.914894
42 30N 0.605882 0.841584
43 DCC 0.605556 0.93617
44 ST9 0.605556 0.93617
45 MYA 0.605556 0.93617
46 MFK 0.605556 0.93617
47 5F9 0.605556 0.93617
48 UCC 0.605556 0.93617
49 DCA 0.60479 0.893617
50 ETB 0.60479 0.882979
51 3CP 0.60452 0.894737
52 2KQ 0.60452 0.93617
53 4KX 0.604396 0.967742
54 TGC 0.603352 0.905263
55 CO8 0.6 0.93617
56 1CZ 0.6 0.905263
57 CS8 0.598901 0.926316
58 WCA 0.598901 0.93617
59 FAM 0.598837 0.875
60 FCX 0.598837 0.865979
61 0FQ 0.596685 0.914894
62 AMX 0.596491 0.903226
63 HDC 0.595628 0.93617
64 COF 0.595506 0.876289
65 8Z2 0.594595 0.946809
66 0ET 0.593407 0.915789
67 CMX 0.593023 0.893617
68 SCO 0.593023 0.893617
69 HFQ 0.592391 0.895833
70 4CA 0.592179 0.905263
71 CAJ 0.590909 0.894737
72 DAK 0.589189 0.926316
73 YNC 0.589189 0.925532
74 MCD 0.588571 0.914894
75 NHQ 0.588235 0.904255
76 4CO 0.587912 0.905263
77 01K 0.587302 0.914894
78 HAX 0.586207 0.875
79 NMX 0.585227 0.831683
80 01A 0.584699 0.877551
81 CIC 0.582418 0.894737
82 SCD 0.581921 0.893617
83 CA6 0.579545 0.852941
84 NHW 0.578378 0.915789
85 UOQ 0.578378 0.915789
86 NHM 0.578378 0.915789
87 YE1 0.575419 0.904255
88 1CV 0.572973 0.914894
89 CA8 0.569061 0.852941
90 1HA 0.565445 0.915789
91 CCQ 0.565217 0.896907
92 COT 0.559586 0.914894
93 CA3 0.553846 0.914894
94 S0N 0.548387 0.894737
95 CA5 0.54 0.877551
96 JBT 0.537383 0.89899
97 93P 0.537313 0.905263
98 93M 0.531707 0.905263
99 CO7 0.524324 0.935484
100 OXT 0.504673 0.917526
101 COD 0.5 0.903226
102 BSJ 0.481481 0.886598
103 PLM COA 0.479592 0.905263
104 COA PLM 0.479592 0.905263
105 COA MYR 0.479592 0.905263
106 HMG 0.476923 0.884211
107 RFC 0.441176 0.93617
108 SFC 0.441176 0.93617
109 ACE SER ASP ALY THR NH2 COA 0.436123 0.875
110 191 0.41 0.89
111 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: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5CXI; Ligand: 5TW; Similar sites found: 45
This union binding pocket(no: 2) in the query (biounit: 5cxi.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3O01 DXC 0.005642 0.44895 None
2 3CYI ATP 0.005919 0.43164 None
3 1ECM TSA 0.004564 0.42901 None
4 1X8D RNS 0.01514 0.40788 None
5 2Z77 NCA 0.0164 0.40613 None
6 3TL1 JRO 0.01833 0.40368 None
7 4ZGM 32M 0.03581 0.40367 None
8 3WUR O4B 0.01059 0.41635 0.584795
9 2I80 G1L 0.01013 0.40359 1.47783
10 1X0P FAD 0.008058 0.40425 2.0979
11 1A05 IPM 0.0032 0.44519 3.44828
12 4Q0A 4OA 0.002941 0.40801 3.44828
13 3LGG CFE 0.006974 0.4071 3.94089
14 3HY2 ATP 0.01458 0.40426 3.94089
15 4MG9 27K 0.01814 0.40391 3.94089
16 4P6X HCY 0.02221 0.40139 3.94089
17 4MLN ODV 0.01062 0.41566 4.08163
18 4MLM TLA 0.01564 0.41073 4.08163
19 2BYC FMN 0.004051 0.41782 4.37956
20 4UBS DIF 0.003371 0.44492 4.4335
21 4QGE 35O 0.005948 0.40635 4.4335
22 5DCH 1YO 0.01408 0.41251 4.6875
23 4URG C2E 0.01589 0.40765 4.79042
24 5OCA 9QZ 0.007938 0.44643 5.91133
25 5TDF ADE 0.01006 0.44411 5.91133
26 5J32 IPM 0.005972 0.43074 5.91133
27 1XZ3 ICF 0.004397 0.4712 6.32184
28 3RYC GDP 0.00723 0.41514 6.89655
29 3RYC GTP 0.01258 0.41202 6.89655
30 2YNC YNC 0.02627 0.40109 7.88177
31 5XNA SHV 0.003245 0.4454 7.97101
32 4QM9 CYS 0.0201 0.40243 8.09249
33 1VG0 GER 0.005854 0.41468 8.37438
34 3GXO MQA 0.01246 0.40763 8.86699
35 2ZI8 SDT 0.002597 0.44099 9.85222
36 1L0I PSR 0.01744 0.41151 10.2564
37 4MRP GSH 0.007497 0.43482 10.3448
38 5UC9 MYR 0.01383 0.4054 10.8374
39 5CX8 TG6 0.01348 0.4221 11.8227
40 5UGW GSH 0.003221 0.44206 12
41 5V4R MGT 0.01621 0.41711 12.963
42 1VPD TLA 0.008741 0.42585 13.7931
43 3AQT RCO 0.01239 0.41213 15.2709
44 3TD3 GLY 0.01859 0.40337 16.2602
45 1YNS HPO 0.01799 0.40572 17.734
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