Supporting information

Theoretical studies on the interaction of biphenyl inhibitors with Mycobacterium tuberculosis protein tyrosine phosphatase MptpB

Lihua Donga, b, c, Junyou Shi a Yongjun Liua[*]

a KeyLaboratoryofAdaptationandEvolutionofPlateauBiota, Northwest Institute of Plateau Biology, Chinese Academy of Sciences, Xining, Qinghai 810001, China

b School of Chemical Engineering, Taishan Medical University, Taian, Shandong 271000, China

c Graduate University of Chinese Academy of Science, Beijing 100049, China

Table S1 The residues of MptpB interacting with biphenyl inhibitors

Ligands / Hydrogen bonds in P1 binding site / Hydrophobic interactions / Polar interactions in P2 site
ISO1 / C160 K164 D165 R166 / F161 A162 L199 M206 F98 L227 M206 I203
ISO2 / C160 K164 D165 R166 / F161 A162 L199 M206 F98 L227 I223
ISO3 / C160 K164 D165 R166 / F161 A162 L199 M206 F98 L227 L232 V231
ISO4 / C160 K164 D165 R166 / F161 A162 M206 F98 L227 L232 V231
ISO5 / C160 A162 D165 R166 / F161 A162 L199 M206 L227 L232 V231
ISO6_a
ISO6_b / C160 A162 D165 R166
C160 K164 D165 R166 / F161 A162 M206 F98 I203 L227 L232 V231
F161 A162 M206 I203 L227 L232 V231 / R63 R64 R210
DFMP / C160 D165 R166 / F161 I203 L199 L232 V231 / E60 R63 R64 R210
ZD_R / A162 K164 R166 / F161 A162 I203 L227 L232 V231 M206 / E60 R63 R64 R210
IZD_S / C160 A162 R166 / F161 M206 P81 Y125 E60 / R63 R64 R210

Fig. S1 The crystal structure of MptpB complexed with OMTS (PDB code 2OZ5).

Fig. S2 Time courses of H-bonds length between DFMP and residues in active site.

Fig. S3 Time courses of H-bonds length between IZD_R and residues in active site.

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[*] Corresponding author. Tel: (+86) 531 883 655 76. Fax: (+86) 531 885 644 64. E-mail address: (Y. J. Liu).