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Arsenic in PDB 3p4u: Crystal Structure of Active Caspase-6 in Complex with Ac-Veid-Cho Inhibitor

Enzymatic activity of Crystal Structure of Active Caspase-6 in Complex with Ac-Veid-Cho Inhibitor

All present enzymatic activity of Crystal Structure of Active Caspase-6 in Complex with Ac-Veid-Cho Inhibitor:
3.4.22.59;

Protein crystallography data

The structure of Crystal Structure of Active Caspase-6 in Complex with Ac-Veid-Cho Inhibitor, PDB code: 3p4u was solved by I.Mueller, M.B.A.C.Lamers, A.J.Ritchie, C.Dominguez, I.Munoz, M.Maillard, A.Kiselyov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.90 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 55.455, 89.500, 61.245, 90.00, 111.73, 90.00
R / Rfree (%) 15 / 18.5

Arsenic Binding Sites:

The binding sites of Arsenic atom in the Crystal Structure of Active Caspase-6 in Complex with Ac-Veid-Cho Inhibitor (pdb code 3p4u). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 7 binding sites of Arsenic where determined in the Crystal Structure of Active Caspase-6 in Complex with Ac-Veid-Cho Inhibitor, PDB code: 3p4u:
Jump to Arsenic binding site number: 1; 2; 3; 4; 5; 6; 7;

Arsenic binding site 1 out of 7 in 3p4u

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Arsenic binding site 1 out of 7 in the Crystal Structure of Active Caspase-6 in Complex with Ac-Veid-Cho Inhibitor


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Crystal Structure of Active Caspase-6 in Complex with Ac-Veid-Cho Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As68

b:16.5
occ:0.50
 AS A:CAS68 0.0 16.5 0.5
CE2 A:CAS68 2.0 15.0 0.5
CE1 A:CAS68 2.0 13.6 0.5
SG A:CAS68 2.2 11.2 0.5
CB A:CAS68 2.9 8.3 0.5
CB A:CAS68 3.0 9.1 0.5
SG A:CAS68 4.0 8.4 0.5
NH2 A:ARG71 4.0 7.3 1.0
OD2 A:ASP72 4.0 9.3 1.0
CA A:CAS68 4.1 8.3 0.5
C A:CAS68 4.1 8.4 1.0
CA A:CAS68 4.2 8.8 0.5
O A:HOH275 4.4 17.8 1.0
O A:CAS68 4.4 8.8 1.0
N A:ALA69 4.5 8.0 1.0
CG A:ASP72 4.9 7.3 1.0

Arsenic binding site 2 out of 7 in 3p4u

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Arsenic binding site 2 out of 7 in the Crystal Structure of Active Caspase-6 in Complex with Ac-Veid-Cho Inhibitor


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Crystal Structure of Active Caspase-6 in Complex with Ac-Veid-Cho Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As264

b:16.1
occ:1.00
 AS B:CAS264 0.0 16.1 1.0
CE1 B:CAS264 2.0 17.3 1.0
CE2 B:CAS264 2.0 15.5 1.0
SG B:CAS264 2.2 14.4 1.0
CB B:CAS264 3.0 13.4 1.0
O E:VAL702 3.2 12.5 1.0
CA B:CAS264 3.6 13.4 1.0
O B:HOH507 3.8 15.3 1.0
O E:HOH805 3.8 27.9 1.0
O B:PHE263 4.1 12.0 1.0
O B:HOH448 4.1 20.1 1.0
C E:VAL702 4.2 12.6 1.0
CG1 B:VAL261 4.4 6.1 1.0
N B:LYS265 4.5 14.4 1.0
C B:CAS264 4.5 13.8 1.0
CB E:VAL702 4.6 12.8 1.0
N B:CAS264 4.7 12.7 1.0
C B:PHE263 4.8 11.9 1.0
CA E:VAL702 4.9 12.9 1.0
O E:HOH804 5.0 26.9 1.0

Arsenic binding site 3 out of 7 in 3p4u

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Arsenic binding site 3 out of 7 in the Crystal Structure of Active Caspase-6 in Complex with Ac-Veid-Cho Inhibitor


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 3 of Crystal Structure of Active Caspase-6 in Complex with Ac-Veid-Cho Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As277

b:10.0
occ:1.00
 AS B:CAS277 0.0 10.0 1.0
CE2 B:CAS277 2.0 9.8 1.0
CE1 B:CAS277 2.0 9.8 1.0
SG B:CAS277 2.2 6.4 1.0
CB B:CAS277 3.1 4.4 1.0
O B:HOH432 3.1 13.1 1.0
O B:HOH424 3.5 7.5 1.0
NH1 A:ARG164 3.6 5.9 1.0
O B:CAS277 4.2 3.3 1.0
C B:CAS277 4.3 3.8 1.0
CA B:CAS277 4.3 4.0 1.0
CG B:GLU214 4.3 8.0 1.0
CD2 B:TYR210 4.4 7.5 1.0
CB D:ALA279 4.4 3.0 1.0
CZ A:ARG164 4.5 5.3 1.0
NH2 A:ARG164 4.5 5.2 1.0
OE2 B:GLU214 4.6 11.7 1.0
N B:GLU214 4.8 5.9 1.0
CA B:ALA213 4.9 5.2 1.0
N B:PHE278 4.9 3.4 1.0
CD B:GLU214 4.9 10.6 1.0
CG B:TYR210 4.9 6.3 1.0
CE2 B:TYR210 4.9 8.7 1.0
CB B:TYR210 5.0 4.9 1.0

Arsenic binding site 4 out of 7 in 3p4u

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Arsenic binding site 4 out of 7 in the Crystal Structure of Active Caspase-6 in Complex with Ac-Veid-Cho Inhibitor


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 4 of Crystal Structure of Active Caspase-6 in Complex with Ac-Veid-Cho Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:As68

b:17.4
occ:0.50
 AS C:CAS68 0.0 17.4 0.5
CE2 C:CAS68 2.0 16.5 0.5
CE1 C:CAS68 2.0 16.2 0.5
SG C:CAS68 2.2 12.0 1.0
CB C:CAS68 3.1 7.8 1.0
NH1 C:ARG71 3.3 13.9 1.0
CZ C:ARG71 3.5 13.8 1.0
ND2 C:ASN51 3.6 5.4 1.0
NH2 C:ARG71 3.7 12.8 1.0
OD1 C:ASN89 3.9 13.6 1.0
CA C:CAS68 3.9 7.2 1.0
O C:HOH318 3.9 27.8 1.0
NE C:ARG71 4.1 11.5 1.0
O C:HOH377 4.5 39.9 1.0
CD C:ARG71 4.6 9.8 1.0
CG C:ASN89 4.6 13.3 1.0
N C:CAS68 4.8 6.5 1.0
CG C:ASN51 4.9 6.1 1.0
OE2 C:GLU53 4.9 16.6 1.0

Arsenic binding site 5 out of 7 in 3p4u

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Arsenic binding site 5 out of 7 in the Crystal Structure of Active Caspase-6 in Complex with Ac-Veid-Cho Inhibitor


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 5 of Crystal Structure of Active Caspase-6 in Complex with Ac-Veid-Cho Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:As87

b:18.9
occ:0.50
 AS C:CAS87 0.0 18.9 0.5
CE2 C:CAS87 2.0 16.1 0.5
CE1 C:CAS87 2.0 16.5 0.5
SG C:CAS87 2.0 12.3 0.5
SG C:CAS87 2.2 11.1 0.5
CB C:CAS87 3.0 10.4 0.5
CB C:CAS87 3.0 10.3 0.5
O C:HOH309 3.2 24.1 1.0
N C:CAS87 3.7 9.9 1.0
CA C:CAS87 3.9 10.2 0.5
OG1 C:THR75 3.9 4.0 1.0
CA C:CAS87 4.0 10.3 0.5
CG1 C:VAL85 4.4 6.2 1.0
CG2 C:THR75 4.4 5.3 1.0
C C:LYS86 4.4 9.3 1.0
O C:VAL85 4.7 6.7 1.0
O C:HOH336 4.7 30.6 1.0
CA C:LYS86 4.8 9.0 1.0
CB C:THR75 4.8 5.1 1.0
CD C:ARG71 4.9 9.8 1.0
C C:CAS87 4.9 10.4 1.0
C C:VAL85 5.0 7.3 1.0

Arsenic binding site 6 out of 7 in 3p4u

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Arsenic binding site 6 out of 7 in the Crystal Structure of Active Caspase-6 in Complex with Ac-Veid-Cho Inhibitor


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 6 of Crystal Structure of Active Caspase-6 in Complex with Ac-Veid-Cho Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:As264

b:15.9
occ:1.00
 AS D:CAS264 0.0 15.9 1.0
CE2 D:CAS264 2.0 16.1 1.0
CE1 D:CAS264 2.0 15.0 1.0
SG D:CAS264 2.2 14.9 1.0
CB D:CAS264 3.1 13.2 1.0
O F:VAL802 3.2 11.9 1.0
CA D:CAS264 3.6 13.3 1.0
O D:HOH443 3.7 14.6 1.0
O F:HOH904 3.8 14.7 1.0
O D:PHE263 4.0 11.9 1.0
O D:HOH478 4.2 18.9 1.0
C F:VAL802 4.2 11.8 1.0
CG1 D:VAL261 4.3 5.5 1.0
N D:LYS265 4.4 14.2 1.0
C D:CAS264 4.5 13.6 1.0
CB F:VAL802 4.6 12.2 1.0
N D:CAS264 4.7 12.6 1.0
O D:HOH489 4.7 35.9 1.0
C D:PHE263 4.8 12.0 1.0
CA F:VAL802 4.9 12.2 1.0

Arsenic binding site 7 out of 7 in 3p4u

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Arsenic binding site 7 out of 7 in the Crystal Structure of Active Caspase-6 in Complex with Ac-Veid-Cho Inhibitor


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 7 of Crystal Structure of Active Caspase-6 in Complex with Ac-Veid-Cho Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:As277

b:9.2
occ:1.00
 AS D:CAS277 0.0 9.2 1.0
CE2 D:CAS277 2.0 10.2 1.0
CE1 D:CAS277 2.0 9.1 1.0
SG D:CAS277 2.2 6.5 1.0
CB D:CAS277 3.1 4.3 1.0
O C:HOH231 3.2 14.3 1.0
O D:HOH444 3.5 10.0 1.0
NH1 C:ARG164 3.6 7.3 1.0
O D:CAS277 4.2 3.6 1.0
C D:CAS277 4.3 3.9 1.0
CA D:CAS277 4.3 4.1 1.0
CD2 D:TYR210 4.3 6.8 1.0
CG D:GLU214 4.3 8.7 1.0
CB B:ALA279 4.4 2.8 1.0
NH2 C:ARG164 4.5 8.3 1.0
CZ C:ARG164 4.5 7.0 1.0
OE2 D:GLU214 4.6 14.0 1.0
N D:GLU214 4.8 6.3 1.0
CE2 D:TYR210 4.8 7.0 1.0
N D:PHE278 4.9 3.6 1.0
CD D:GLU214 4.9 11.3 1.0
CA D:ALA213 4.9 5.3 1.0
CG D:TYR210 5.0 5.4 1.0

Reference:

I.Mueller, M.B.A.C.Lamers, A.J.Ritchie, C.Dominguez, I.Munoz, M.Maillard, A.Kiselyov. Crystal Structures of Active and Inhibitor-Bound Human CASP6 To Be Published.
Page generated: Wed Jul 10 11:51:50 2024

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