Receptor
PDB id Resolution Class Description Source Keywords
3U6W 2.21 Å EC: 2.3.3.13 TRUNCATED M. TUBERCULOSIS LEUA (1-425) COMPLEXED WITH KIV MYCOBACTERIUM TUBERCULOSIS TIM BARREL TRANSFERASE
Ref.: REMOVAL OF THE C-TERMINAL REGULATORY DOMAIN OF ALPHA-ISOPROPYLMALATE SYNTHASE DISRUPTS FUNCTIONAL BINDING. BIOCHEMISTRY V. 51 2289 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:428;
B:428;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
KIV A:427;
B:427;
Valid;
Valid;
none;
none;
Kd = 120 nM
116.115 C5 H8 O3 CC(C)...
MN A:426;
B:426;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3U6W 2.21 Å EC: 2.3.3.13 TRUNCATED M. TUBERCULOSIS LEUA (1-425) COMPLEXED WITH KIV MYCOBACTERIUM TUBERCULOSIS TIM BARREL TRANSFERASE
Ref.: REMOVAL OF THE C-TERMINAL REGULATORY DOMAIN OF ALPHA-ISOPROPYLMALATE SYNTHASE DISRUPTS FUNCTIONAL BINDING. BIOCHEMISTRY V. 51 2289 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3U6W Kd = 120 nM KIV C5 H8 O3 CC(C)C(=O)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3U6W Kd = 120 nM KIV C5 H8 O3 CC(C)C(=O)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3U6W Kd = 120 nM KIV C5 H8 O3 CC(C)C(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KIV; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 KIV 1 1
2 ALQ 0.5625 0.642857
3 LAC 0.444444 0.625
4 2OP 0.444444 0.625
5 PYR 0.411765 0.785714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3U6W; Ligand: KIV; 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: 3u6w.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3U6W; Ligand: KIV; Similar sites found: 47
This union binding pocket(no: 2) in the query (biounit: 3u6w.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ZB3 NDP 0.02989 0.41087 1.69972
2 1R6W 164 0.01368 0.4115 2.17391
3 3IL6 B83 0.01347 0.41782 2.18069
4 2XIQ MLC 0.01429 0.42873 2.23097
5 4FFG LBS 0.01125 0.40792 2.34192
6 2R5V HHH 0.002793 0.4017 2.52101
7 2GJP BGC GLC DAF GLC GLC GLC DAF 0.03298 0.43225 2.57611
8 5T9C G3P 0.003342 0.41723 2.61194
9 3CXO 3LR 0.006419 0.41808 2.6506
10 3CXO 1N5 0.007503 0.41723 2.6506
11 4Q0L V14 0.02742 0.40752 2.6616
12 2OMN IPH 0.01258 0.40395 2.76498
13 1QPR PPC 0.02844 0.40195 2.8169
14 5FS0 5JC 0.001533 0.42409 2.8436
15 5GZ9 ANP 0.02984 0.40268 2.95082
16 4Z1D PEP 0.002658 0.43412 3.26087
17 3EPO MP5 0.00261 0.45342 3.27869
18 5J75 6GQ 0.0205 0.4021 3.40909
19 1KBI PYR 0.0008299 0.4921 3.51288
20 3WV6 GAL BGC 0.003924 0.40901 3.71622
21 1VKF CIT 0.00328 0.41613 3.7234
22 1REQ DCA 0.04676 0.41234 3.98126
23 5A3T MMK 0.0372 0.40711 4.21546
24 1Q6O LG6 0.0129 0.41331 4.62963
25 5F3I 5UJ 0.04564 0.41912 4.72222
26 4UTW RFW 0.02129 0.4007 4.80349
27 1WUB OTP 0.02368 0.42743 5.05618
28 3FW4 CAQ 0.007699 0.43758 5.61798
29 2OZ5 7XY 0.04179 0.40048 5.74324
30 3MI3 LYS 0.000009811 0.55598 7.0922
31 4OMJ 2TX 0.04423 0.40343 7.19424
32 2J62 GSZ 0.0354 0.40189 7.25995
33 3FYP PEP 0.005908 0.41541 7.5
34 2CW6 3HG 0.00032 0.4586 7.71812
35 5NBW 8SK 0.001373 0.41423 7.94393
36 2P7Q GG6 0.001749 0.44454 8.27068
37 2RDE C2E 0.01244 0.40977 8.76494
38 1NVM OXL 0.0000005458 0.61187 8.97436
39 5F7V GLC GLC GLC GLC 0.02165 0.40725 10.5
40 4JN6 OXL 0.0000002347 0.55775 10.6936
41 2FLI DX5 0.01103 0.42368 10.9091
42 4WVW SLT 0.005479 0.40799 11.8056
43 1RQH PYR 0.003055 0.40729 12.6464
44 3PH4 AOS 0.009792 0.40921 13.6095
45 1MJJ HAL 0.002061 0.46723 15.9817
46 5UKL SIX 0.02671 0.40923 24.1935
47 2ZYF AKG 0.000001274 0.6038 26.9634
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