Table 1 Summary of 23 experimental structures analyzed in this work.

From: Hot spot profiles of SARS-CoV-2 and human ACE2 receptor protein protein interaction obtained by density functional tight binding fragment molecular orbital method

Class

Complex

PDB ID

Total atom number

Calculation time (s)

Methods

Resolution (Ă…)

SARS-CoV-1

hACE2/SARS-CoV-1

2AJF

12,458

4739

X-ray

2.90

hACE2/SARS-CoV-1

3D0G

12,299

4369

X-ray

2.80

hACE2/SARS-CoV-1

3D0H

12,304

4536

X-ray

3.10

hACE2/SARS-CoV-1

3D0I

12,301

4432

X-ray

2.90

hACE2/SARS-CoV-1

3SCI

12,256

4521

X-ray

2.90

hACE2/SARS-CoV-1

3SCJ

12,257

4403

X-ray

3.00

hACE2/SARS-CoV-1

3SCK

12,234

4444

X-ray

3.00

hACE2/SARS-CoV-1

3SCL

12,236

4219

X-ray

3.00

hACE2/SARS-CoV-1

6ACG

12,474

4634

Cryo-EM

5.40

hACE2/SARS-CoV-1

6ACJ

12,474

4759

Cryo-EM

4.20

hACE2/SARS-CoV-1

6ACK

12,473

4632

Cryo-EM

4.50

hACE2/SARS-CoV-1

6CS2

11,566

6697

Cryo-EM

4.40

SARS-CoV-1 antibody

SARS-CoV-1/80R

2GHW

6534

1228

X-ray

2.30

SARS-CoV-1/m395

2DD8

6318

1802

X-ray

2.30

SARS-CoV-1/S230 state 1

6NB6

16,284

6927

Cryo-EM

4.20

SARS-CoV-1/S230 state 2

6NB7

6717

2276

Cryo-EM

4.50

SARS-CoV-1/F26G19

3BGF

9284

2871

X-ray

3.00

HCoV-NL63

hACE2/HCoV-NL63

3KBH

11,243

3587

X-ray

3.31

SARS-CoV-2

hACE2/SARS-CoV-2

6M17

12,681

8551

X-ray

2.90

hACE2/SARS-CoV-2

6VW1

12,896

8477

X-ray

2.68

hACE2/SARS-CoV-2

6LGZ

13,593

13,018

X-ray

2.50

hACE2/SARS-CoV-2

6M0J

12,863

8707

X-ray

2.45

SARS-CoV-2 antibody

SARS-CoV-2/B38

7BZ5

7611

4082

X-ray

1.84