Magnesium in PDB 2oqy: The Crystal Structure of Muconate Cycloisomerase From Oceanobacillus Iheyensis

The structure of The Crystal Structure of Muconate Cycloisomerase From Oceanobacillus Iheyensis, PDB code: 2oqy was solved by A.A.Fedorov, R.Toro, E.V.Fedorov, J.Bonanno, J.M.Sauder, S.K.Burley, J.A.Gerlt, S.C.Almo, New York Sgx Research Center For Structuralgenomics (Nysgxrc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.67 / 2.00
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	104.635, 104.640, 104.462, 109.50, 109.45, 109.47
R / Rfree (%)	21.5 / 22.9

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>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Magnesium atom in the The Crystal Structure of Muconate Cycloisomerase From Oceanobacillus Iheyensis (pdb code 2oqy). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 16 binding sites of Magnesium where determined in the The Crystal Structure of Muconate Cycloisomerase From Oceanobacillus Iheyensis, PDB code: 2oqy:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Magnesium binding site 1 out of 16 in the The Crystal Structure of Muconate Cycloisomerase From Oceanobacillus Iheyensis


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of The Crystal Structure of Muconate Cycloisomerase From Oceanobacillus Iheyensis within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg401 b:32.2 occ:1.00 O A:HOH479 2.1 39.9 1.0 NE2 A:HIS246 2.1 35.2 1.0 O A:HOH480 2.2 37.5 1.0 OE1 A:GLU221 2.2 35.5 1.0 OD2 A:ASP193 2.3 28.4 1.0 O A:HOH481 2.4 25.3 1.0 CE1 A:HIS246 2.9 34.8 1.0 CD2 A:HIS246 3.2 32.8 1.0 CG A:ASP193 3.3 29.0 1.0 CD A:GLU221 3.3 35.2 1.0 OD1 A:ASP193 3.6 28.5 1.0 CG A:GLU221 3.8 31.5 1.0 O A:HOH455 4.0 34.5 1.0 O A:HOH408 4.1 25.9 1.0 ND1 A:HIS246 4.1 34.0 1.0 OH A:TYR164 4.2 34.5 1.0 CG A:HIS246 4.3 33.5 1.0 OE2 A:GLU221 4.4 33.6 1.0 OH A:TYR89 4.4 49.0 1.0 CE1 A:TYR164 4.4 36.2 1.0 OG A:SER222 4.6 24.9 1.0 CB A:ASP193 4.6 28.2 1.0 CB A:GLU221 4.7 28.5 1.0 OD1 A:ASN266 4.7 31.6 1.0 CZ A:TYR164 4.8 36.5 1.0 O A:HOH429 4.9 28.2 1.0 OD2 A:ASP322 5.0 29.9 1.0

Magnesium binding site 2 out of 16 in the The Crystal Structure of Muconate Cycloisomerase From Oceanobacillus Iheyensis


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of The Crystal Structure of Muconate Cycloisomerase From Oceanobacillus Iheyensis within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:47.0 occ:1.00 OD1 A:ASP42 2.0 40.4 1.0 O A:THR297 2.1 38.0 1.0 OG1 A:THR297 2.3 36.5 1.0 NE2 A:HIS45 2.4 42.5 1.0 C A:THR297 3.0 35.5 1.0 CG A:ASP42 3.0 38.0 1.0 CB A:THR297 3.3 35.3 1.0 CE1 A:HIS45 3.3 41.9 1.0 CA A:THR297 3.4 34.2 1.0 CD2 A:HIS45 3.5 41.2 1.0 CB A:ASP42 3.5 36.8 1.0 CG2 A:THR297 4.0 36.2 1.0 OD2 A:ASP42 4.1 39.4 1.0 N A:GLN298 4.2 34.7 1.0 CG A:GLN298 4.4 37.4 1.0 CB A:GLN298 4.4 36.0 1.0 ND1 A:HIS45 4.5 41.5 1.0 NH2 A:ARG15 4.5 47.8 1.0 CG A:HIS45 4.6 41.1 1.0 N A:THR297 4.8 32.3 1.0 CA A:GLN298 4.9 34.2 1.0 O A:ASP42 4.9 37.9 1.0

Magnesium binding site 3 out of 16 in the The Crystal Structure of Muconate Cycloisomerase From Oceanobacillus Iheyensis


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of The Crystal Structure of Muconate Cycloisomerase From Oceanobacillus Iheyensis within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg401 b:23.0 occ:1.00 O B:HOH476 2.0 33.9 1.0 O B:HOH475 2.1 34.2 1.0 OE1 B:GLU221 2.1 29.4 1.0 OD2 B:ASP193 2.2 28.1 1.0 NE2 B:HIS246 2.3 31.9 1.0 O B:HOH477 2.3 31.9 1.0 CE1 B:HIS246 3.0 31.4 1.0 CG B:ASP193 3.2 28.9 1.0 CD B:GLU221 3.2 31.0 1.0 CD2 B:HIS246 3.4 31.3 1.0 OD1 B:ASP193 3.5 31.2 1.0 CG B:GLU221 3.7 28.1 1.0 O B:HOH411 4.0 25.3 1.0 O B:HOH474 4.0 35.5 1.0 OH B:TYR164 4.1 34.5 1.0 ND1 B:HIS246 4.2 31.2 1.0 OE2 B:GLU221 4.3 29.9 1.0 CE1 B:TYR164 4.3 34.5 1.0 CG B:HIS246 4.4 29.6 1.0 CB B:ASP193 4.5 28.2 1.0 CB B:GLU221 4.5 26.1 1.0 OH B:TYR89 4.5 44.8 1.0 OG B:SER222 4.6 27.6 1.0 CZ B:TYR164 4.7 34.1 1.0 OD1 B:ASN266 4.8 33.3 1.0 O B:HOH406 4.9 24.8 1.0 OD2 B:ASP322 4.9 26.8 1.0

Magnesium binding site 4 out of 16 in the The Crystal Structure of Muconate Cycloisomerase From Oceanobacillus Iheyensis


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of The Crystal Structure of Muconate Cycloisomerase From Oceanobacillus Iheyensis within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg402 b:42.1 occ:1.00 OG1 B:THR297 2.1 34.3 1.0 OD1 B:ASP42 2.1 40.0 1.0 NE2 B:HIS45 2.2 41.7 1.0 O B:THR297 2.3 32.6 1.0 O B:HOH470 2.5 42.4 1.0 CG B:ASP42 3.1 38.0 1.0 CE1 B:HIS45 3.1 41.3 1.0 C B:THR297 3.1 32.8 1.0 CB B:THR297 3.2 32.4 1.0 CD2 B:HIS45 3.2 40.3 1.0 CA B:THR297 3.3 32.0 1.0 CB B:ASP42 3.6 37.0 1.0 CG2 B:THR297 3.9 31.5 1.0 OD2 B:ASP42 4.2 38.1 1.0 ND1 B:HIS45 4.2 41.1 1.0 CG B:HIS45 4.3 40.6 1.0 N B:GLN298 4.4 32.2 1.0 O B:ASP42 4.7 34.6 1.0 CG B:GLN298 4.8 36.1 1.0 CB B:GLN298 4.8 34.4 1.0 N B:THR297 4.8 32.3 1.0 NH2 B:ARG15 4.8 47.2 1.0 CA B:ASP42 5.0 36.5 1.0

Magnesium binding site 5 out of 16 in the The Crystal Structure of Muconate Cycloisomerase From Oceanobacillus Iheyensis


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of The Crystal Structure of Muconate Cycloisomerase From Oceanobacillus Iheyensis within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg401 b:19.9 occ:1.00 O C:HOH472 2.0 34.8 1.0 OE1 C:GLU221 2.0 26.9 1.0 O C:HOH473 2.1 31.2 1.0 NE2 C:HIS246 2.2 33.2 1.0 OD2 C:ASP193 2.2 29.7 1.0 O C:HOH474 2.2 28.9 1.0 CE1 C:HIS246 3.0 32.1 1.0 CD C:GLU221 3.1 27.8 1.0 CG C:ASP193 3.2 29.1 1.0 CD2 C:HIS246 3.3 31.7 1.0 OD1 C:ASP193 3.6 29.6 1.0 CG C:GLU221 3.7 27.2 1.0 O C:HOH471 3.9 37.1 1.0 O C:HOH408 4.0 23.9 1.0 OH C:TYR164 4.2 35.8 1.0 ND1 C:HIS246 4.2 31.8 1.0 OE2 C:GLU221 4.2 25.8 1.0 CG C:HIS246 4.4 30.4 1.0 CE1 C:TYR164 4.4 34.5 1.0 OH C:TYR89 4.5 43.6 1.0 CB C:GLU221 4.5 26.7 1.0 CB C:ASP193 4.5 27.8 1.0 OG C:SER222 4.6 29.0 1.0 OD1 C:ASN266 4.7 30.4 1.0 CZ C:TYR164 4.8 33.7 1.0 O C:HOH405 4.8 23.3 1.0 OD2 C:ASP322 4.9 24.4 1.0

Magnesium binding site 6 out of 16 in the The Crystal Structure of Muconate Cycloisomerase From Oceanobacillus Iheyensis


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 6 of The Crystal Structure of Muconate Cycloisomerase From Oceanobacillus Iheyensis within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg402 b:40.7 occ:1.00 OG1 C:THR297 2.0 32.7 1.0 OD1 C:ASP42 2.0 42.9 1.0 NE2 C:HIS45 2.2 43.6 1.0 O C:THR297 2.3 31.8 1.0 CG C:ASP42 3.1 38.6 1.0 C C:THR297 3.1 31.8 1.0 CE1 C:HIS45 3.1 42.5 1.0 CB C:THR297 3.1 32.0 1.0 CD2 C:HIS45 3.2 42.1 1.0 CA C:THR297 3.3 30.9 1.0 CB C:ASP42 3.5 37.8 1.0 CG2 C:THR297 3.9 30.7 1.0 OD2 C:ASP42 4.1 40.0 1.0 ND1 C:HIS45 4.3 42.4 1.0 CG C:HIS45 4.3 42.2 1.0 N C:GLN298 4.4 31.5 1.0 O C:ASP42 4.7 35.6 1.0 CB C:GLN298 4.7 33.8 1.0 CG C:GLN298 4.8 35.3 1.0 N C:THR297 4.8 31.0 1.0 NH2 C:ARG15 4.8 48.0 1.0 CA C:ASP42 5.0 36.9 1.0

Magnesium binding site 7 out of 16 in the The Crystal Structure of Muconate Cycloisomerase From Oceanobacillus Iheyensis


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 7 of The Crystal Structure of Muconate Cycloisomerase From Oceanobacillus Iheyensis within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg401 b:27.7 occ:1.00 NE2 D:HIS246 2.2 32.7 1.0 O D:HOH479 2.2 40.4 1.0 OE1 D:GLU221 2.2 35.6 1.0 OD2 D:ASP193 2.2 27.7 1.0 O D:HOH480 2.3 29.6 1.0 O D:HOH478 2.4 39.7 1.0 CE1 D:HIS246 3.0 31.4 1.0 CG D:ASP193 3.2 28.1 1.0 CD2 D:HIS246 3.3 30.3 1.0 CD D:GLU221 3.3 36.1 1.0 OD1 D:ASP193 3.5 29.1 1.0 CG D:GLU221 3.8 32.0 1.0 O D:HOH434 4.0 33.2 1.0 O D:HOH404 4.1 27.4 1.0 ND1 D:HIS246 4.2 32.4 1.0 OH D:TYR164 4.2 28.8 1.0 CG D:HIS246 4.3 30.3 1.0 CE1 D:TYR164 4.4 32.0 1.0 OE2 D:GLU221 4.4 35.9 1.0 OH D:TYR89 4.4 48.5 1.0 OG D:SER222 4.5 23.6 1.0 CB D:ASP193 4.6 28.2 1.0 CB D:GLU221 4.6 29.9 1.0 CZ D:TYR164 4.8 31.1 1.0 OD1 D:ASN266 4.8 28.3 1.0 O D:HOH446 4.8 28.5 1.0 OD2 D:ASP322 5.0 31.4 1.0

Magnesium binding site 8 out of 16 in the The Crystal Structure of Muconate Cycloisomerase From Oceanobacillus Iheyensis


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 8 of The Crystal Structure of Muconate Cycloisomerase From Oceanobacillus Iheyensis within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg402 b:46.8 occ:1.00 OD1 D:ASP42 2.0 39.0 1.0 O D:THR297 2.1 37.0 1.0 OG1 D:THR297 2.3 36.6 1.0 NE2 D:HIS45 2.4 41.3 1.0 C D:THR297 3.0 35.5 1.0 CG D:ASP42 3.1 36.9 1.0 CE1 D:HIS45 3.3 41.5 1.0 CB D:THR297 3.3 35.3 1.0 CA D:THR297 3.3 33.0 1.0 CD2 D:HIS45 3.5 41.0 1.0 CB D:ASP42 3.6 36.4 1.0 CG2 D:THR297 4.0 33.4 1.0 OD2 D:ASP42 4.2 39.1 1.0 N D:GLN298 4.3 34.7 1.0 ND1 D:HIS45 4.4 40.6 1.0 CG D:GLN298 4.4 36.9 1.0 CB D:GLN298 4.5 35.5 1.0 NH2 D:ARG15 4.5 47.7 1.0 CG D:HIS45 4.6 40.8 1.0 N D:THR297 4.8 30.5 1.0 CA D:GLN298 4.9 34.1 1.0 O D:ASP42 4.9 38.5 1.0

Magnesium binding site 9 out of 16 in the The Crystal Structure of Muconate Cycloisomerase From Oceanobacillus Iheyensis


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 9 of The Crystal Structure of Muconate Cycloisomerase From Oceanobacillus Iheyensis within 5.0Å range: probe atom residue distance (Å) B Occ E:Mg401 b:22.9 occ:1.00 O E:HOH481 2.0 37.4 1.0 O E:HOH482 2.1 34.2 1.0 OE1 E:GLU221 2.1 30.8 1.0 OD2 E:ASP193 2.2 24.1 1.0 NE2 E:HIS246 2.2 32.1 1.0 O E:HOH483 2.3 28.8 1.0 CE1 E:HIS246 3.0 30.4 1.0 CG E:ASP193 3.2 28.4 1.0 CD E:GLU221 3.2 30.8 1.0 CD2 E:HIS246 3.4 29.8 1.0 OD1 E:ASP193 3.5 29.1 1.0 CG E:GLU221 3.7 29.3 1.0 O E:HOH479 3.9 33.4 1.0 O E:HOH405 4.0 26.3 1.0 OH E:TYR164 4.1 31.9 1.0 ND1 E:HIS246 4.2 30.7 1.0 OE2 E:GLU221 4.3 30.7 1.0 CE1 E:TYR164 4.3 31.6 1.0 CG E:HIS246 4.4 28.6 1.0 OH E:TYR89 4.5 43.7 1.0 CB E:ASP193 4.5 27.5 1.0 CB E:GLU221 4.6 28.6 1.0 OG E:SER222 4.6 27.8 1.0 CZ E:TYR164 4.7 31.7 1.0 OD1 E:ASN266 4.7 29.8 1.0 OD2 E:ASP322 4.9 27.5 1.0 O E:HOH403 4.9 21.7 1.0

Magnesium binding site 10 out of 16 in the The Crystal Structure of Muconate Cycloisomerase From Oceanobacillus Iheyensis


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 10 of The Crystal Structure of Muconate Cycloisomerase From Oceanobacillus Iheyensis within 5.0Å range: probe atom residue distance (Å) B Occ E:Mg402 b:37.7 occ:1.00 OG1 E:THR297 2.0 30.6 1.0 OD1 E:ASP42 2.1 39.3 1.0 NE2 E:HIS45 2.2 40.2 1.0 O E:THR297 2.3 30.1 1.0 C E:THR297 3.1 31.8 1.0 CG E:ASP42 3.1 36.6 1.0 CB E:THR297 3.1 32.4 1.0 CE1 E:HIS45 3.2 40.3 1.0 CD2 E:HIS45 3.2 40.7 1.0 CA E:THR297 3.3 30.6 1.0 CB E:ASP42 3.5 35.7 1.0 CG2 E:THR297 3.9 29.8 1.0 OD2 E:ASP42 4.2 39.0 1.0 ND1 E:HIS45 4.3 40.5 1.0 CG E:HIS45 4.3 40.6 1.0 N E:GLN298 4.4 30.9 1.0 CB E:GLN298 4.7 32.2 1.0 CG E:GLN298 4.7 33.8 1.0 O E:ASP42 4.7 33.0 1.0 N E:THR297 4.8 30.9 1.0 NH2 E:ARG15 4.8 46.3 1.0 CA E:ASP42 5.0 35.5 1.0

J.F.Rakus, C.Kalyanaraman, A.A.Fedorov, E.V.Fedorov, F.P.Mills-Groninger, R.Toro, J.Bonanno, K.Bain, J.M.Sauder, S.K.Burley, S.C.Almo, M.P.Jacobson, J.A.Gerlt. Computation-Facilitated Assignment of the Function in the Enolase Superfamily: A Regiochemically Distinct Galactarate Dehydratase From Oceanobacillus Iheyensis . Biochemistry V. 48 11546 2009.
ISSN: ISSN 0006-2960
PubMed: 19883118
DOI: 10.1021/BI901731C