Atomistry » Bromine » PDB 5mrm-5o0j » 5o0b
Atomistry »
  Bromine »
    PDB 5mrm-5o0j »
      5o0b »

Bromine in PDB 5o0b: Crystal Structure of Phosphopantetheine Adenylyltransferase From Mycobacterium Abcessus in Complex with 3-Bromo-1H-Indazole-5- Carboxylic Acid (Fragment 2)

Enzymatic activity of Crystal Structure of Phosphopantetheine Adenylyltransferase From Mycobacterium Abcessus in Complex with 3-Bromo-1H-Indazole-5- Carboxylic Acid (Fragment 2)

All present enzymatic activity of Crystal Structure of Phosphopantetheine Adenylyltransferase From Mycobacterium Abcessus in Complex with 3-Bromo-1H-Indazole-5- Carboxylic Acid (Fragment 2):
2.7.7.3;

Protein crystallography data

The structure of Crystal Structure of Phosphopantetheine Adenylyltransferase From Mycobacterium Abcessus in Complex with 3-Bromo-1H-Indazole-5- Carboxylic Acid (Fragment 2), PDB code: 5o0b was solved by S.E.Thomas, S.Y.Kim, V.Mendes, M.Blaszczyk, T.L.Blundell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 59.72 / 1.74
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 76.069, 125.171, 119.435, 90.00, 90.00, 90.00
R / Rfree (%) 19.8 / 22.9

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Phosphopantetheine Adenylyltransferase From Mycobacterium Abcessus in Complex with 3-Bromo-1H-Indazole-5- Carboxylic Acid (Fragment 2) (pdb code 5o0b). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 6 binding sites of Bromine where determined in the Crystal Structure of Phosphopantetheine Adenylyltransferase From Mycobacterium Abcessus in Complex with 3-Bromo-1H-Indazole-5- Carboxylic Acid (Fragment 2), PDB code: 5o0b:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6;

Bromine binding site 1 out of 6 in 5o0b

Go back to Bromine Binding Sites List in 5o0b
Bromine binding site 1 out of 6 in the Crystal Structure of Phosphopantetheine Adenylyltransferase From Mycobacterium Abcessus in Complex with 3-Bromo-1H-Indazole-5- Carboxylic Acid (Fragment 2)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Phosphopantetheine Adenylyltransferase From Mycobacterium Abcessus in Complex with 3-Bromo-1H-Indazole-5- Carboxylic Acid (Fragment 2) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br201

b:74.8
occ:1.00
 BR A:9FE201 0.0 74.8 1.0
C07 A:9FE201 1.9 53.7 1.0
N09 A:9FE201 2.9 49.0 1.0
O A:HOH376 2.9 38.8 1.0
C06 A:9FE201 3.0 54.6 1.0
SG A:CYS6 3.4 22.9 0.4
C05 A:9FE201 3.6 35.1 1.0
CD2 A:HIS17 3.9 26.5 1.0
CG1 A:VAL20 3.9 16.9 1.0
N10 A:9FE201 4.0 52.5 1.0
CB A:VAL20 4.0 17.3 1.0
C11 A:9FE201 4.1 48.1 1.0
CE1 A:PHE10 4.1 16.6 1.0
CG2 A:VAL20 4.2 19.0 1.0
N A:GLY88 4.2 14.7 1.0
CZ A:PHE10 4.4 14.3 1.0
CA A:HIS17 4.4 14.1 1.0
CE1 A:PHE21 4.5 13.4 1.0
BR A:9FE202 4.5 92.8 1.0
CG A:HIS17 4.5 16.7 1.0
O A:PRO7 4.6 17.2 1.0
CB A:HIS17 4.6 12.7 1.0
O A:HIS17 4.7 15.8 1.0
CA A:LYS87 4.9 19.7 1.0
NE2 A:HIS17 4.9 21.2 1.0

Bromine binding site 2 out of 6 in 5o0b

Go back to Bromine Binding Sites List in 5o0b
Bromine binding site 2 out of 6 in the Crystal Structure of Phosphopantetheine Adenylyltransferase From Mycobacterium Abcessus in Complex with 3-Bromo-1H-Indazole-5- Carboxylic Acid (Fragment 2)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Phosphopantetheine Adenylyltransferase From Mycobacterium Abcessus in Complex with 3-Bromo-1H-Indazole-5- Carboxylic Acid (Fragment 2) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br202

b:92.8
occ:1.00
 BR A:9FE202 0.0 92.8 1.0
C07 A:9FE202 1.9 69.6 1.0
N09 A:9FE202 2.9 60.9 1.0
C06 A:9FE202 3.0 60.3 1.0
O A:HOH329 3.2 39.6 1.0
O A:HOH360 3.6 38.7 1.0
C05 A:9FE202 3.6 37.3 1.0
N09 A:9FE201 3.8 49.0 1.0
O A:GLY16 3.9 18.4 1.0
CG2 A:VAL20 3.9 19.0 1.0
C A:GLY16 4.0 19.1 1.0
C07 A:9FE201 4.0 53.7 1.0
N10 A:9FE202 4.0 63.2 1.0
C11 A:9FE202 4.1 60.0 1.0
CD2 A:HIS17 4.1 26.5 1.0
N A:HIS17 4.2 15.6 1.0
N10 A:9FE201 4.3 52.5 1.0
CA A:GLY88 4.4 12.6 1.0
O A:HOH316 4.4 23.6 1.0
BR A:9FE201 4.5 74.8 1.0
CA A:HIS17 4.5 14.1 1.0
CA A:GLY16 4.5 19.3 1.0
C06 A:9FE201 4.6 54.6 1.0
C A:GLY88 4.7 19.8 1.0
O A:HOH358 4.7 30.4 1.0
C11 A:9FE201 4.8 48.1 1.0
O A:GLY88 4.8 21.9 1.0
NE2 A:HIS17 4.8 21.2 1.0
N A:GLY88 4.9 14.7 1.0
CG A:ARG90 4.9 30.5 1.0
C04 A:9FE202 5.0 43.4 1.0
CG A:HIS17 5.0 16.7 1.0

Bromine binding site 3 out of 6 in 5o0b

Go back to Bromine Binding Sites List in 5o0b
Bromine binding site 3 out of 6 in the Crystal Structure of Phosphopantetheine Adenylyltransferase From Mycobacterium Abcessus in Complex with 3-Bromo-1H-Indazole-5- Carboxylic Acid (Fragment 2)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Phosphopantetheine Adenylyltransferase From Mycobacterium Abcessus in Complex with 3-Bromo-1H-Indazole-5- Carboxylic Acid (Fragment 2) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br201

b:64.9
occ:1.00
 BR B:9FE201 0.0 64.9 1.0
C07 B:9FE201 1.9 45.6 1.0
N09 B:9FE201 2.9 40.6 1.0
C06 B:9FE201 3.0 39.1 1.0
SG B:CYS6 3.6 17.4 0.6
C05 B:9FE201 3.6 34.7 1.0
CD2 B:HIS17 3.9 23.5 1.0
CE1 B:PHE10 3.9 17.8 1.0
N10 B:9FE201 4.0 40.4 1.0
CG1 B:VAL20 4.0 19.4 1.0
C11 B:9FE201 4.1 47.8 1.0
CB B:VAL20 4.2 14.9 1.0
CZ B:PHE10 4.3 12.7 1.0
CG2 B:VAL20 4.3 17.5 1.0
N B:GLY88 4.3 13.3 1.0
BR B:9FE202 4.4 64.5 1.0
CA B:HIS17 4.4 14.9 1.0
CE1 B:PHE21 4.5 19.2 1.0
CG B:HIS17 4.5 19.6 1.0
CB B:HIS17 4.6 18.0 1.0
O B:PRO7 4.7 21.7 1.0
O B:HIS17 4.8 15.2 1.0
CA B:LYS87 4.9 18.9 1.0
NE2 B:HIS17 4.9 23.1 1.0
C07 B:9FE202 4.9 48.1 1.0
C04 B:9FE201 5.0 29.5 1.0

Bromine binding site 4 out of 6 in 5o0b

Go back to Bromine Binding Sites List in 5o0b
Bromine binding site 4 out of 6 in the Crystal Structure of Phosphopantetheine Adenylyltransferase From Mycobacterium Abcessus in Complex with 3-Bromo-1H-Indazole-5- Carboxylic Acid (Fragment 2)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of Phosphopantetheine Adenylyltransferase From Mycobacterium Abcessus in Complex with 3-Bromo-1H-Indazole-5- Carboxylic Acid (Fragment 2) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br202

b:64.5
occ:1.00
 BR B:9FE202 0.0 64.5 1.0
C07 B:9FE202 1.9 48.1 1.0
N09 B:9FE202 2.9 41.3 1.0
C06 B:9FE202 3.0 43.0 1.0
O B:HOH381 3.1 40.8 1.0
O B:HOH335 3.3 40.2 1.0
O B:GLY16 3.6 16.9 1.0
C05 B:9FE202 3.7 43.5 1.0
O B:HOH360 3.7 35.5 1.0
C B:GLY16 3.7 22.1 1.0
CG2 B:VAL20 3.9 17.5 1.0
N B:HIS17 4.0 14.0 1.0
CD2 B:HIS17 4.0 23.5 1.0
N10 B:9FE202 4.0 47.0 1.0
C11 B:9FE202 4.1 46.0 1.0
C07 B:9FE201 4.2 45.6 1.0
CA B:HIS17 4.2 14.9 1.0
N09 B:9FE201 4.3 40.6 1.0
CA B:GLY16 4.3 17.3 1.0
O B:HOH337 4.4 24.1 1.0
BR B:9FE201 4.4 64.9 1.0
CA B:GLY88 4.5 15.2 1.0
NE2 B:HIS17 4.8 23.1 1.0
CG B:HIS17 4.8 19.6 1.0
N10 B:9FE201 4.8 40.4 1.0
C06 B:9FE201 4.8 39.1 1.0
CD B:ARG90 4.9 43.1 1.0
CG B:ARG90 4.9 30.5 1.0
O B:HOH333 5.0 30.0 1.0
C B:GLY88 5.0 26.3 1.0
N B:GLY88 5.0 13.3 1.0
CB B:VAL20 5.0 14.9 1.0

Bromine binding site 5 out of 6 in 5o0b

Go back to Bromine Binding Sites List in 5o0b
Bromine binding site 5 out of 6 in the Crystal Structure of Phosphopantetheine Adenylyltransferase From Mycobacterium Abcessus in Complex with 3-Bromo-1H-Indazole-5- Carboxylic Acid (Fragment 2)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of Phosphopantetheine Adenylyltransferase From Mycobacterium Abcessus in Complex with 3-Bromo-1H-Indazole-5- Carboxylic Acid (Fragment 2) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br201

b:82.0
occ:1.00
 BR C:9FE201 0.0 82.0 1.0
C07 C:9FE201 1.9 55.3 1.0
N09 C:9FE201 2.9 63.9 1.0
O C:HOH355 3.0 41.0 1.0
C06 C:9FE201 3.0 51.9 1.0
C05 C:9FE201 3.7 42.7 1.0
CD2 C:HIS17 3.8 28.2 1.0
SG C:CYS6 3.8 21.4 0.3
N C:GLY88 3.9 18.6 1.0
N10 C:9FE201 4.0 63.2 1.0
CG1 C:VAL20 4.1 18.7 1.0
C11 C:9FE201 4.1 57.3 1.0
CB C:VAL20 4.1 21.1 1.0
BR C:9FE202 4.2 95.4 1.0
CG2 C:VAL20 4.2 25.5 1.0
CE1 C:PHE10 4.3 25.6 1.0
CA C:HIS17 4.6 20.8 1.0
CG C:HIS17 4.6 20.3 1.0
CZ C:PHE10 4.6 20.0 1.0
CA C:GLY88 4.7 19.1 1.0
O C:PRO7 4.7 25.1 1.0
CA C:LYS87 4.8 21.4 1.0
CB C:HIS17 4.8 18.9 1.0
NE2 C:HIS17 4.8 26.9 1.0
C07 C:9FE202 4.8 63.8 1.0
C C:LYS87 4.8 19.4 1.0
CE1 C:PHE21 4.8 21.5 1.0
O C:HIS17 5.0 18.3 1.0

Bromine binding site 6 out of 6 in 5o0b

Go back to Bromine Binding Sites List in 5o0b
Bromine binding site 6 out of 6 in the Crystal Structure of Phosphopantetheine Adenylyltransferase From Mycobacterium Abcessus in Complex with 3-Bromo-1H-Indazole-5- Carboxylic Acid (Fragment 2)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure of Phosphopantetheine Adenylyltransferase From Mycobacterium Abcessus in Complex with 3-Bromo-1H-Indazole-5- Carboxylic Acid (Fragment 2) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br202

b:95.4
occ:1.00
 BR C:9FE202 0.0 95.4 1.0
C07 C:9FE202 1.9 63.8 1.0
N09 C:9FE202 2.9 57.7 1.0
C06 C:9FE202 3.0 54.9 1.0
C05 C:9FE202 3.7 54.9 1.0
O C:GLY16 3.7 21.6 1.0
C C:GLY16 3.8 19.1 1.0
CG2 C:VAL20 4.0 25.5 1.0
N10 C:9FE202 4.0 57.0 1.0
CD2 C:HIS17 4.1 28.2 1.0
C11 C:9FE202 4.1 60.8 1.0
N C:HIS17 4.2 19.1 1.0
BR C:9FE201 4.2 82.0 1.0
C07 C:9FE201 4.2 55.3 1.0
N09 C:9FE201 4.3 63.9 1.0
CA C:HIS17 4.4 20.8 1.0
CA C:GLY16 4.4 16.6 1.0
O C:HOH320 4.5 25.7 1.0
CA C:GLY88 4.5 19.1 1.0
CG2 C:THR118 4.6 28.9 0.4
NE2 C:HIS17 4.7 26.9 1.0
C C:GLY88 4.8 23.1 1.0
CG C:HIS17 4.8 20.3 1.0
C06 C:9FE201 4.9 51.9 1.0
CD C:ARG90 5.0 42.8 1.0
O C:GLY88 5.0 24.5 1.0
N10 C:9FE201 5.0 63.2 1.0

Reference:

S.E.Thomas, V.Mendes, S.Y.Kim, S.Malhotra, B.Ochoa-Montano, M.Blaszczyk, T.L.Blundell. Structural Biology and the Design of New Therapeutics: From Hiv and Cancer to Mycobacterial Infections: A Paper Dedicated to John Kendrew. J. Mol. Biol. V. 429 2677 2017.
ISSN: ESSN 1089-8638
PubMed: 28648615
DOI: 10.1016/J.JMB.2017.06.014
Page generated: Thu Jul 11 00:32:23 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy