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CBR1_HUMAN_2_277

Carbonyl reductase [NADPH] 1 [Short-chain dehydrogenases/reductases (SDR) family]

Composition of the binding site

Protein chains monomer [domain annotation]
A1 (CBR1_HUMAN):R: Glutathione binding (95:97)
R: Glutathione binding (193, 194)
94, 103, 106, 140:142, 145, 192, 227, 229, 230, 235, 236, 239
94:97, 103, 106, 140:142, 145, 192:194, 227, 229, 230, 235, 236, 239
Cofactors (cF):nap/ndp

Full PDB list

1wma, 2pfg, 3bhi, 3bhj, 3bhm, 4z3d

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 cF
A
9
4
F
9
5
K
9
6
V
9
7
F
1
0
3
Q
1
0
6
S
1
4
0
I
1
4
1
M
1
4
2
R
1
4
5
S
1
9
2
A
1
9
3
Y
1
9
4
C
2
2
7
G
2
2
9
W
2
3
0
M
2
3
5
A
2
3
6
[1]1wma.a ab3,pe548 . . . . . . . . . . . . . . . . . . ndp
[1]2pfg.a ddd22 . . . . . . . . . . . . . . . . . . nap
[1]3bhi.a none . . . . . . . . . . . . . . . . . . nap
[1]3bhj.a ab3,gsh41 . . . . . . . . . . . . . . . . . . nap
[1]3bhm.a ab3,ahe43 . . . . . . . . . . . . . . . . . . nap
[1]4z3d.b gsh20 . . . . . . . . . . . . . . . . . . ndp

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

[download in TSV format]
   
PDB.ch
A1 cF
A
9
4
F
9
5
K
9
6
V
9
7
F
1
0
3
Q
1
0
6
S
1
4
0
I
1
4
1
M
1
4
2
R
1
4
5
S
1
9
2
A
1
9
3
Y
1
9
4
C
2
2
7
G
2
2
9
W
2
3
0
M
2
3
5
A
2
3
6
K
2
3
9
[1]1wma.a . . . . . . . . . . . . . . . . . . . ndp
[1]2pfg.a . . . * . . . . . * . . . . . . . . . nap
[1]3bhi.a . . . . . . . . . . . . . . . . . . . nap
[1]3bhj.a . . . . . . . . . . . . . . . . . . . nap
[1]3bhm.a . . . . . . . . . . . . . . . . . . . nap
[1]4z3d.b . . . . . . . . * . . . . . . . . . . ndp

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
1wma.a:ab3,pe5
2pfg.a:ddd
3bhi.a is apo
3bhj.a:ab3,gsh
3bhm.a:ab3,ahe
4z3d.b:gsh
[1] 1wma.a
0.1
0 - 0 0.1 0
[1] 2pfg.a 2.9
0
- 1.6 2.0 0.4
[1] 3bhi.a 0.1 0
-
0.2 0.3 0.1
[1] 3bhj.a 0.2 0.3 -
0.2
0.2 0
[1] 3bhm.a 0.4 0 - 0.2
0.2
0
[1] 4z3d.b 0.9 0.6 - 0.4 0.6
0
[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
1wma.a
2pfg.a
3bhi.a
3bhj.a
3bhm.a
4z3d.b
[1] 1wma.a
0
.23 .01 .03 .02 .08
[1] 2pfg.a .23
0
.22 .21 .22 .23
[1] 3bhi.a .01 .22
0
.04 .03 .09
[1] 3bhj.a .03 .21 .04
0
.03 .06
[1] 3bhm.a .02 .22 .03 .03
0
.07
[1] 4z3d.b .08 .23 .09 .06 .07
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.7 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
1wma.a
2pfg.a
3bhi.a
3bhj.a
3bhm.a
4z3d.b
[1] 1wma.a
0
0.9 0.7 0.6 0.4 0.7
[1] 2pfg.a 0.9
0
1.1 0.8 0.8 0.9
[1] 3bhi.a 0.7 1.1
0
0.6 0.7 0.6
[1] 3bhj.a 0.6 0.8 0.6
0
0.4 0.3
[1] 3bhm.a 0.4 0.8 0.7 0.4
0
0.5
[1] 4z3d.b 0.7 0.9 0.6 0.3 0.5
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.6 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
1wma.a
2pfg.a
3bhi.a
3bhj.a
3bhm.a
4z3d.b
[1] 1wma.a
0
1.7 0.7 0.6 0.5 0.8
[1] 2pfg.a 1.7
0
1.0 1.5 1.2 1.6
[1] 3bhi.a 0.7 1.0
0
0.7 0.7 0.7
[1] 3bhj.a 0.6 1.5 0.7
0
0.3 0.5
[1] 3bhm.a 0.5 1.2 0.7 0.3
0
0.6
[1] 4z3d.b 0.8 1.6 0.7 0.5 0.6
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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