Correlation of drug resistance with single nucleotide variations through genome analysis and experimental validation in a multi-drug resistant clinical isolate of M. tuberculosis

Table 3 Molecular docking analysis of RpoB crystal structure of H37Rv PDB-5UHB with Rifampicin by Autodock 4.2

Protein Model	Binding Energy, ΔG (Kcal mol⁻¹)	K_{i observed} (nM/μM)	Hydrogen Bonding
Protein Model	Binding Energy, ΔG (Kcal mol⁻¹)	K_{i observed} (nM/μM)	Residues	Distance (Å)
H37Rv	-9.27	160.26 (nM)	Gln438	2.9
			Phe439	2.9, 3.1
			His451	3.2
			Arg454	2.8
			Ser456	2.8
			Arg465	3.5
			Asn493	3.2
D441A^a	−6.76	11.06 (μM)	Gln438	3.2
			Phe439	2.7, 2.7
			Arg465	3.4
L458P^a	−7.11	6.16 (μM)	Gln438	2.8
			Phe439	2.7, 2.8
			His441	3.2
			Arg465	3.3, 3.5
I1112M^a	−7.18	5.50 (μM)	Gln438	2.8
			Phe439	2.6, 2.8, 3.3
			Arg465	3.5
D441A + L458P + I1112M^b	−5.82	53.96 (μM)	Arg454	3.1, 3.1

Binding parameters computed based on molecular docking analysis of the crystal structure of RpoB H37Rv (PDB-5UHB) with Rifampicin by Autodock 4.2. The binding parameters were calculated for RpoB of H37Rv and VPCI591; ^a with individual SNV and ^b the three SNVs co-occurring in VPCI591

ISSN: 1471-2180