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ACE2_HUMAN_18_615

Angiotensin-converting enzyme 2 [Peptidase M2 family]

Composition of the binding site

Protein chains monomer
A1 (ACE2_HUMAN):145, 273, 344:347, 360, 368, 371, 374, 375, 378, 402, 504, 505, 510, 514, 515145, 273, 344:347, 360, 368, 371, 374, 375, 378, 402, 504, 505, 510, 514, 515

Full PDB list

1r4l, 2ajf, 3d0g, 3d0h, 3d0i, 3kbh, 3sci, 3scj, 3sck, 3scl (redundant Pocketome entry); 1r42 (unprocessed)

Pocket contact map

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PDB.ch
   
ligand
A1
R
2
7
3
C
3
4
4
H
3
4
5
P
3
4
6
T
3
4
7
M
3
6
0
D
3
6
8
T
3
7
1
H
3
7
4
E
3
7
5
H
3
7
8
E
4
0
2
F
5
0
4
H
5
0
5
Y
5
1
0
R
5
1
4
Y
5
1
5
[1]1r4l.a xx5,zn29 . . . . . . . . . . . . . . . . .
[1]3d0g.a none . . . . . . . . . . . . . . . . .
[1]3d0g.b zn1 . . . . . . . . . . . . . . . . .

Legend

B backbone contact  S side chain contact  F BB + SCh
.
 no contact C covalent bond
X mutation to X * complex cases - deletion
M contact with cofactors/metals (if any)

Site contact map

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PDB.ch
A1
E
1
4
5
R
2
7
3
C
3
4
4
H
3
4
5
P
3
4
6
T
3
4
7
M
3
6
0
D
3
6
8
T
3
7
1
H
3
7
4
E
3
7
5
H
3
7
8
E
4
0
2
F
5
0
4
H
5
0
5
Y
5
1
0
R
5
1
4
Y
5
1
5
[1]1r4l.a . . . . . . . . . . . . . . . . . .
[1]3d0g.a . . . . . . . . . . . . . . . . . .
[1]3d0g.b . . . . . . . . . . . . . . . . . .

Legend

B backbone contact  S side chain contact  F BB + SCh
.
 no contact C covalent bond
X X X X X  clash
X mutation to X * complex cases - deletion
M contact with cofactors/metals (if any)

Pocket-ligand steric compatibility

Ligands (x) vs pockets (y) colored by number of steric clashes

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pocketligand
≥10
9
8
7
6
5
4
3
2
1
0
1r4l.a:xx5,zn
3d0g.a is apo
3d0g.b:zn
[1] 1r4l.a
0.4
- 0.5
[1] 3d0g.a 0.2
-
0.1
[1] 3d0g.b 0.6 -
0.3
[Pocket-ligand steric clashes matrix]

Pocket clash dissimilarity (1 cluster)

Pockets (x) vs pockets (y) colored by ligand clash profile difference

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pocketpocket
≥1.
.9
.8
.7
.6
.5
.4
.3
.2
.1
.0
1r4l.a
3d0g.a
3d0g.b
[1] 1r4l.a
0
.04 .03
[1] 3d0g.a .04
0
.03
[1] 3d0g.b .03 .03
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 1.7 Å)

Pockets (x) vs pockets (y) colored by RMSD of site residue backbone atoms

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pocketpocket
≥10 Å
9 Å
8 Å
7 Å
6 Å
5 Å
4 Å
3 Å
2 Å
1 Å
0 Å
1r4l.a
3d0g.a
3d0g.b
[1] 1r4l.a
0
4.5 1.5
[1] 3d0g.a 4.5
0
4.5
[1] 3d0g.b 1.5 4.5
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 1.5 Å)

Pockets (x) vs pockets (y) colored by RMSD of all site residue atoms

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pocketpocket
≥10 Å
9 Å
8 Å
7 Å
6 Å
5 Å
4 Å
3 Å
2 Å
1 Å
0 Å
1r4l.a
3d0g.a
3d0g.b
[1] 1r4l.a
0
4.3 1.7
[1] 3d0g.a 4.3
0
4.3
[1] 3d0g.b 1.7 4.3
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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