Iodine in PDB 7z76: Crystal Structure of Compound 10 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb
Protein crystallography data
The structure of Crystal Structure of Compound 10 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb, PDB code: 7z76
was solved by
G.Bader,
J.Boettcher,
B.Wolkerstorfer,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
33.96 /
1.32
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
47.469,
101.395,
69.131,
90,
105.56,
90
|
R / Rfree (%)
|
17.8 /
20.2
|
Other elements in 7z76:
The structure of Crystal Structure of Compound 10 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb also contains other interesting chemical elements:
Iodine Binding Sites:
The binding sites of Iodine atom in the Crystal Structure of Compound 10 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb
(pdb code 7z76). This binding sites where shown within
5.0 Angstroms radius around Iodine atom.
In total 7 binding sites of Iodine where determined in the
Crystal Structure of Compound 10 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb, PDB code: 7z76:
Jump to Iodine binding site number:
1;
2;
3;
4;
5;
6;
7;
Iodine binding site 1 out
of 7 in 7z76
Go back to
Iodine Binding Sites List in 7z76
Iodine binding site 1 out
of 7 in the Crystal Structure of Compound 10 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb
 Mono view
 Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 1 of Crystal Structure of Compound 10 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:I301
b:24.1
occ:0.57
|
O
|
C:HOH509
|
3.4
|
38.1
|
1.0
|
O
|
C:HOH588
|
3.6
|
47.9
|
1.0
|
N
|
C:PRO97
|
4.1
|
13.7
|
1.0
|
CG2
|
C:VAL87
|
4.2
|
13.6
|
1.0
|
CD
|
C:PRO97
|
4.2
|
16.3
|
1.0
|
CG1
|
C:VAL87
|
4.2
|
14.2
|
1.0
|
CB
|
C:PRO97
|
4.3
|
15.1
|
1.0
|
CB
|
C:PRO95
|
4.3
|
16.3
|
1.0
|
C
|
C:GLN96
|
4.4
|
15.6
|
1.0
|
CA
|
C:PRO97
|
4.5
|
12.9
|
1.0
|
C
|
C:PRO95
|
4.5
|
17.8
|
1.0
|
O
|
C:PRO95
|
4.5
|
19.3
|
1.0
|
N
|
C:GLN96
|
4.6
|
13.8
|
1.0
|
CD2
|
C:LEU85
|
4.6
|
16.0
|
1.0
|
CG
|
C:PRO97
|
4.6
|
19.6
|
1.0
|
CA
|
C:GLN96
|
4.7
|
13.7
|
1.0
|
CG2
|
C:VAL194
|
4.8
|
21.2
|
1.0
|
CG
|
C:PRO95
|
4.8
|
18.8
|
1.0
|
CB
|
C:VAL87
|
4.8
|
13.4
|
1.0
|
O
|
C:GLN96
|
4.9
|
14.8
|
1.0
|
CE1
|
C:HIS125
|
5.0
|
27.2
|
1.0
|
O
|
C:HOH452
|
5.0
|
30.6
|
1.0
|
|
Iodine binding site 2 out
of 7 in 7z76
Go back to
Iodine Binding Sites List in 7z76
Iodine binding site 2 out
of 7 in the Crystal Structure of Compound 10 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb
 Mono view
 Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 2 of Crystal Structure of Compound 10 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:I302
b:15.9
occ:0.76
|
O
|
C:HOH428
|
3.4
|
36.2
|
1.0
|
N
|
C:ARG108
|
3.6
|
12.6
|
1.0
|
CA
|
C:ARG107
|
4.1
|
13.6
|
1.0
|
CB
|
C:ARG108
|
4.2
|
13.8
|
1.0
|
C
|
C:ARG107
|
4.4
|
13.9
|
1.0
|
O
|
C:GLY106
|
4.4
|
19.2
|
1.0
|
CG
|
C:ARG107
|
4.6
|
16.2
|
1.0
|
CA
|
C:ARG108
|
4.6
|
12.3
|
1.0
|
CB
|
C:ARG107
|
4.9
|
14.4
|
1.0
|
O
|
C:ARG108
|
5.0
|
15.3
|
1.0
|
|
Iodine binding site 3 out
of 7 in 7z76
Go back to
Iodine Binding Sites List in 7z76
Iodine binding site 3 out
of 7 in the Crystal Structure of Compound 10 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb
 Mono view
 Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 3 of Crystal Structure of Compound 10 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:I303
b:16.7
occ:0.58
|
NE
|
C:ARG107
|
4.0
|
15.4
|
1.0
|
CZ
|
C:ARG107
|
4.0
|
18.0
|
1.0
|
C72
|
D:IFJ1501
|
4.0
|
16.5
|
1.0
|
NH1
|
C:ARG107
|
4.1
|
16.5
|
1.0
|
CD
|
C:ARG107
|
4.2
|
15.8
|
1.0
|
NH2
|
C:ARG107
|
4.5
|
18.5
|
1.0
|
|
Iodine binding site 4 out
of 7 in 7z76
Go back to
Iodine Binding Sites List in 7z76
Iodine binding site 4 out
of 7 in the Crystal Structure of Compound 10 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb
 Mono view
 Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 4 of Crystal Structure of Compound 10 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:I304
b:20.5
occ:0.37
|
O
|
C:HOH495
|
2.9
|
21.4
|
1.0
|
ND1
|
C:HIS110
|
3.2
|
27.1
|
1.0
|
N
|
C:HIS110
|
3.5
|
14.4
|
1.0
|
CA
|
C:ILE109
|
3.9
|
12.9
|
1.0
|
CB
|
C:HIS110
|
4.0
|
18.3
|
1.0
|
C58
|
D:IFJ1501
|
4.0
|
13.4
|
1.0
|
C59
|
D:IFJ1501
|
4.0
|
14.5
|
1.0
|
C66
|
D:IFJ1501
|
4.0
|
15.3
|
1.0
|
CG
|
C:HIS110
|
4.0
|
23.9
|
1.0
|
C63
|
D:IFJ1501
|
4.1
|
13.0
|
1.0
|
C60
|
D:IFJ1501
|
4.1
|
13.1
|
1.0
|
C
|
C:ILE109
|
4.2
|
15.5
|
1.0
|
C62
|
D:IFJ1501
|
4.2
|
13.8
|
1.0
|
C61
|
D:IFJ1501
|
4.2
|
13.4
|
1.0
|
CE1
|
C:HIS110
|
4.3
|
27.3
|
1.0
|
CA
|
C:HIS110
|
4.4
|
14.9
|
1.0
|
CB
|
C:ILE109
|
4.4
|
14.9
|
1.0
|
O
|
C:ARG108
|
4.5
|
15.3
|
1.0
|
C65
|
D:IFJ1501
|
4.6
|
14.2
|
1.0
|
C72
|
D:IFJ1501
|
4.7
|
16.5
|
1.0
|
CG2
|
C:ILE109
|
4.8
|
15.0
|
1.0
|
O
|
C:HIS110
|
5.0
|
16.2
|
1.0
|
|
Iodine binding site 5 out
of 7 in 7z76
Go back to
Iodine Binding Sites List in 7z76
Iodine binding site 5 out
of 7 in the Crystal Structure of Compound 10 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb
 Mono view
 Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 5 of Crystal Structure of Compound 10 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:I1502
b:17.5
occ:0.87
|
O
|
D:HOH1614
|
3.4
|
20.6
|
1.0
|
CG2
|
D:ILE1470
|
3.5
|
24.9
|
1.0
|
NE2
|
C:GLN96
|
3.6
|
16.7
|
1.0
|
O
|
C:HOH462
|
3.6
|
25.0
|
1.0
|
N
|
D:ILE1470
|
3.7
|
16.0
|
1.0
|
N
|
D:GLN1469
|
4.0
|
16.5
|
1.0
|
CB
|
D:ILE1470
|
4.0
|
20.8
|
1.0
|
C15
|
D:IFJ1501
|
4.0
|
16.0
|
1.0
|
CB
|
D:SER1468
|
4.1
|
19.4
|
1.0
|
C28
|
D:IFJ1501
|
4.2
|
17.2
|
1.0
|
CB
|
D:GLN1469
|
4.2
|
17.4
|
1.0
|
OE1
|
C:GLN96
|
4.3
|
17.6
|
1.0
|
C27
|
D:IFJ1501
|
4.4
|
16.4
|
1.0
|
CA
|
D:GLN1469
|
4.4
|
16.5
|
1.0
|
OG
|
D:SER1468
|
4.4
|
18.4
|
1.0
|
CD
|
C:GLN96
|
4.4
|
19.4
|
1.0
|
CA
|
D:ILE1470
|
4.5
|
16.2
|
1.0
|
C
|
D:GLN1469
|
4.5
|
18.9
|
1.0
|
C
|
D:SER1468
|
4.7
|
18.9
|
1.0
|
C16
|
D:IFJ1501
|
4.7
|
16.0
|
1.0
|
C14
|
D:IFJ1501
|
4.8
|
16.4
|
1.0
|
CZ3
|
C:TRP88
|
4.8
|
14.4
|
1.0
|
CA
|
D:SER1468
|
4.9
|
17.6
|
1.0
|
C17
|
D:IFJ1501
|
4.9
|
17.4
|
1.0
|
OD1
|
D:ASN1464
|
5.0
|
18.2
|
1.0
|
|
Iodine binding site 6 out
of 7 in 7z76
Go back to
Iodine Binding Sites List in 7z76
Iodine binding site 6 out
of 7 in the Crystal Structure of Compound 10 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb
 Mono view
 Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 6 of Crystal Structure of Compound 10 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:I1503
b:27.1
occ:0.42
|
O
|
D:HOH1645
|
3.5
|
17.5
|
1.0
|
CD1
|
D:LEU1418
|
4.1
|
24.2
|
1.0
|
C66
|
D:IFJ1501
|
4.2
|
15.3
|
1.0
|
C65
|
D:IFJ1501
|
4.3
|
14.2
|
1.0
|
O67
|
D:IFJ1501
|
4.3
|
16.1
|
1.0
|
C31
|
D:IFJ1501
|
4.4
|
19.2
|
1.0
|
O
|
D:HOH1767
|
4.4
|
47.7
|
1.0
|
C30
|
D:IFJ1501
|
4.4
|
19.0
|
1.0
|
C59
|
D:IFJ1501
|
4.6
|
14.5
|
1.0
|
C26
|
D:IFJ1501
|
4.7
|
18.0
|
1.0
|
N32
|
D:IFJ1501
|
4.7
|
18.6
|
1.0
|
C57
|
D:IFJ1501
|
4.9
|
18.8
|
1.0
|
C27
|
D:IFJ1501
|
4.9
|
16.4
|
1.0
|
C58
|
D:IFJ1501
|
4.9
|
13.4
|
1.0
|
CD2
|
D:LEU1418
|
5.0
|
25.9
|
1.0
|
|
Iodine binding site 7 out
of 7 in 7z76
Go back to
Iodine Binding Sites List in 7z76
Iodine binding site 7 out
of 7 in the Crystal Structure of Compound 10 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb
 Mono view
 Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 7 of Crystal Structure of Compound 10 in Complex with the Bromodomain of Human SMARCA2 and Pvhl:Elonginc:Elonginb within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:I1504
b:40.4
occ:0.39
|
ND2
|
D:ASN1440
|
3.5
|
48.6
|
1.0
|
NZ
|
D:LYS1442
|
3.6
|
57.6
|
1.0
|
CE
|
D:LYS1442
|
3.9
|
63.2
|
1.0
|
CG
|
D:GLU1436
|
3.9
|
41.1
|
1.0
|
CD
|
D:GLU1436
|
4.1
|
69.8
|
1.0
|
OE1
|
D:GLU1436
|
4.1
|
69.3
|
1.0
|
CB
|
D:ASN1440
|
4.1
|
35.0
|
1.0
|
CG
|
D:ARG1437
|
4.2
|
30.6
|
1.0
|
O
|
D:GLU1436
|
4.3
|
30.3
|
1.0
|
CG
|
D:ASN1440
|
4.4
|
57.7
|
1.0
|
C
|
D:GLU1436
|
4.4
|
30.5
|
1.0
|
CA
|
D:ARG1437
|
4.4
|
27.0
|
1.0
|
N
|
D:ARG1437
|
4.5
|
27.2
|
1.0
|
CB
|
D:GLU1436
|
4.7
|
28.2
|
1.0
|
CD
|
D:LYS1442
|
4.7
|
58.5
|
1.0
|
OE2
|
D:GLU1436
|
4.8
|
65.8
|
1.0
|
CB
|
D:ARG1437
|
4.9
|
25.0
|
1.0
|
|
Reference:
C.Kofink,
N.Trainor,
B.Mair,
S.Wohrle,
M.Wurm,
N.Mischerikow,
M.J.Roy,
G.Bader,
P.Greb,
G.Garavel,
E.Diers,
R.Mclennan,
C.Whitworth,
V.Vetma,
K.Rumpel,
M.Scharnweber,
J.E.Fuchs,
T.Gerstberger,
Y.Cui,
G.Gremel,
P.Chetta,
S.Hopf,
N.Budano,
J.Rinnenthal,
G.Gmaschitz,
M.Mayer,
M.Koegl,
A.Ciulli,
H.Weinstabl,
W.Farnaby.
A Selective and Orally Bioavailable Vhl-Recruiting Protac Achieves SMARCA2 Degradation in Vivo. Nat Commun V. 13 5969 2022.
ISSN: ESSN 2041-1723
PubMed: 36216795
DOI: 10.1038/S41467-022-33430-6
Page generated: Mon Aug 12 02:23:35 2024
|