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Table 1 Top 10 hot spots of interaction (according to free energy of binding) between HLA-DRB1*03:01, human SLA/LP 452-465 , and the corresponding PS 120 790-804 from R. prowazekii

From: Structural mimicry between SLA/LP and Rickettsia surface antigens as a driver of autoimmune hepatitis: insights from an in silico study

HLA-DRB1*03:01

SLA/LP

Free energy (Kcal/mol)

Asp B57

Arg 462

−7.382

Glu A55

Arg 453

−5.015

Asp A66

Lys 459

−4.108

Glu B9

Lys 549

−2.518

Arg A76

Arg 465

−2.381

Leu B53

Arg 462

−2.013

Ser B11

Lys 459

−1.879

Tyr B78

Cys 457

−1.158

Val B85

Leu 454

−1.130

Phe A54

Leu 454

−1.081

HLA-DRB1*03:01

PS 120

Free energy (Kcal/mol)

Lys B71

Glu 795

−5.191

Asp A66

Lys 797

−3.279

Arg B74

Glu 795

−3.153

Glu B9

Lys 797

−2.671

Arg B74

Leu 796

−1.972

Asp B57

Asn 800

−1.425

Tyr B61

Ile 801

−1.235

Glu A55

Arg 794

−1.211

Phe A54

Leu 792

−1.121

Val B85

Leu 792

−1.057