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Iodine in PDB 2gzb: Bauhinia Bauhinioides Cruzipain Inhibitor (Bbci)

Protein crystallography data

The structure of Bauhinia Bauhinioides Cruzipain Inhibitor (Bbci), PDB code: 2gzb was solved by D.Hansen, S.Macedo-Ribeiro, M.V.A.S.Navarro, R.C.Garratt, M.L.V.Oliva, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.70
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 62.009, 41.299, 63.523, 90.00, 98.44, 90.00
R / Rfree (%) 19.9 / 24.4

Iodine Binding Sites:

The binding sites of Iodine atom in the Bauhinia Bauhinioides Cruzipain Inhibitor (Bbci) (pdb code 2gzb). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 10 binding sites of Iodine where determined in the Bauhinia Bauhinioides Cruzipain Inhibitor (Bbci), PDB code: 2gzb:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 10 in 2gzb

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Iodine binding site 1 out of 10 in the Bauhinia Bauhinioides Cruzipain Inhibitor (Bbci)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Bauhinia Bauhinioides Cruzipain Inhibitor (Bbci) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I327

b:42.0
occ:0.50
 CG2 A:VAL78 3.8 42.2 1.0
NH1 A:ARG57 3.8 33.7 1.0
CB A:VAL78 4.4 39.1 1.0
NZ A:LYS76 4.4 44.0 1.0
CZ A:ARG57 4.4 35.2 1.0
CA A:PRO79 4.5 36.4 1.0
NH2 A:ARG57 4.6 31.8 1.0
CA A:VAL78 4.8 36.6 1.0

Iodine binding site 2 out of 10 in 2gzb

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Iodine binding site 2 out of 10 in the Bauhinia Bauhinioides Cruzipain Inhibitor (Bbci)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Bauhinia Bauhinioides Cruzipain Inhibitor (Bbci) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I328

b:37.1
occ:0.50
 O A:HOH530 3.4 47.3 1.0
NH2 A:ARG57 3.6 31.8 1.0
C A:ASP16 4.2 34.1 1.0
CA A:ASP16 4.2 33.3 1.0
CB A:ALA17 4.4 33.3 1.0
O A:ASP16 4.5 32.5 1.0
N A:ALA17 4.6 33.0 1.0
N A:ASP16 4.7 32.7 1.0
CG2 A:VAL78 4.7 42.2 1.0
O A:HOH432 4.8 46.1 1.0
CZ A:ARG57 4.9 35.2 1.0
O A:HOH501 5.0 56.9 1.0

Iodine binding site 3 out of 10 in 2gzb

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Iodine binding site 3 out of 10 in the Bauhinia Bauhinioides Cruzipain Inhibitor (Bbci)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Bauhinia Bauhinioides Cruzipain Inhibitor (Bbci) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I329

b:37.2
occ:0.30
 CG A:PRO52 4.0 42.3 1.0
CD A:PRO52 4.4 42.4 1.0
CB A:PRO52 4.6 41.1 1.0

Iodine binding site 4 out of 10 in 2gzb

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Iodine binding site 4 out of 10 in the Bauhinia Bauhinioides Cruzipain Inhibitor (Bbci)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Bauhinia Bauhinioides Cruzipain Inhibitor (Bbci) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I332

b:35.9
occ:0.30
 O B:HOH473 3.1 48.1 1.0
O B:HOH573 3.2 40.6 1.0
O A:HOH464 3.7 40.9 1.0
N A:VAL108 3.7 31.9 1.0
OG B:SER70 4.1 41.6 1.0
CB A:PHE107 4.1 30.7 1.0
O A:VAL108 4.1 32.9 1.0
N A:PHE107 4.2 31.6 1.0
CB A:VAL108 4.3 33.2 1.0
CE1 B:PHE71 4.4 35.3 1.0
CA A:VAL108 4.4 32.1 1.0
CA A:PHE107 4.6 31.7 1.0
C A:PHE107 4.6 31.7 1.0
CG2 A:VAL108 4.6 32.3 1.0
NH2 A:ARG128 4.7 62.5 1.0
CB A:SER106 4.7 36.0 1.0
C A:VAL108 4.8 32.9 1.0
CD2 A:PHE107 4.8 32.6 1.0
C A:SER106 5.0 33.4 1.0
CG A:PHE107 5.0 33.8 1.0

Iodine binding site 5 out of 10 in 2gzb

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Iodine binding site 5 out of 10 in the Bauhinia Bauhinioides Cruzipain Inhibitor (Bbci)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Bauhinia Bauhinioides Cruzipain Inhibitor (Bbci) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I336

b:30.8
occ:0.20
 CA A:SER81 3.8 32.6 1.0
O A:SER80 3.8 35.2 1.0
C A:SER80 4.3 35.6 1.0
N A:SER81 4.3 33.2 1.0
O A:SER81 4.5 28.6 1.0
C A:SER81 4.5 29.4 1.0
CB A:SER81 4.6 30.1 1.0
CB A:PRO79 5.0 32.6 1.0

Iodine binding site 6 out of 10 in 2gzb

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Iodine binding site 6 out of 10 in the Bauhinia Bauhinioides Cruzipain Inhibitor (Bbci)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Bauhinia Bauhinioides Cruzipain Inhibitor (Bbci) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I337

b:38.7
occ:0.20
 N A:GLY36 3.2 41.4 1.0
ND2 A:ASN141 3.6 45.2 1.0
CD A:PRO94 3.8 35.8 1.0
CA A:VAL35 3.8 40.6 1.0
CG1 A:VAL35 4.0 40.0 1.0
C A:VAL35 4.0 40.9 1.0
CA A:GLY36 4.0 41.5 1.0
CG A:PRO94 4.0 34.0 1.0
O A:HOH566 4.0 46.8 1.0
OH A:TYR145 4.1 34.5 1.0
O A:LYS34 4.4 38.6 1.0
CB A:VAL35 4.4 41.5 1.0
CD A:ARG140 4.4 41.4 1.0
NE A:ARG140 4.4 43.6 1.0
CZ A:TYR145 4.6 32.5 1.0
CG2 A:VAL35 4.7 45.9 1.0
CG A:ASN141 4.8 42.1 1.0
N A:VAL35 4.9 40.1 1.0
O A:GLY36 5.0 43.2 1.0

Iodine binding site 7 out of 10 in 2gzb

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Iodine binding site 7 out of 10 in the Bauhinia Bauhinioides Cruzipain Inhibitor (Bbci)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Bauhinia Bauhinioides Cruzipain Inhibitor (Bbci) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I340

b:32.3
occ:1.00
 O A:HOH559 3.5 42.8 1.0
O A:HOH348 3.5 31.0 1.0
O A:HOH475 3.5 42.0 1.0
O B:HOH359 3.6 29.4 1.0
CD2 A:PHE72 4.2 32.5 1.0
CD2 B:PHE72 4.2 33.0 1.0
N B:PHE72 4.6 32.8 1.0
N A:PHE72 4.6 33.3 1.0
CB A:PHE72 4.7 34.0 1.0
CG1 B:VAL108 4.7 35.5 1.0
CG1 A:VAL108 4.7 33.8 1.0
CB B:PHE72 4.8 34.0 1.0
CD1 A:LEU62 4.8 29.6 1.0
CD1 B:LEU62 4.8 32.9 1.0
CD2 A:LEU62 4.9 29.0 1.0
CD2 B:LEU62 4.9 29.8 1.0
CG A:PHE72 4.9 32.1 1.0
NH1 A:ARG128 5.0 65.2 1.0
CG B:PHE72 5.0 31.9 1.0
CG B:LEU62 5.0 30.9 1.0

Iodine binding site 8 out of 10 in 2gzb

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Iodine binding site 8 out of 10 in the Bauhinia Bauhinioides Cruzipain Inhibitor (Bbci)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Bauhinia Bauhinioides Cruzipain Inhibitor (Bbci) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I333

b:35.8
occ:0.30
 O A:HOH454 2.9 52.5 1.0
O A:HOH447 3.1 40.0 1.0
O B:HOH511 3.7 39.8 1.0
N B:VAL108 3.8 32.0 1.0
OG A:SER70 4.0 44.2 1.0
CB B:PHE107 4.1 30.6 1.0
N B:PHE107 4.1 31.2 1.0
O B:VAL108 4.1 33.4 1.0
CB B:VAL108 4.3 33.9 1.0
CB B:SER106 4.4 38.2 1.0
CE1 A:PHE71 4.4 34.0 1.0
CA B:PHE107 4.5 32.2 1.0
CA B:VAL108 4.5 32.5 1.0
NH2 B:ARG128 4.6 62.4 1.0
C B:PHE107 4.6 32.2 1.0
O B:HOH525 4.7 59.9 1.0
CG2 B:VAL108 4.7 32.2 1.0
C B:VAL108 4.8 32.2 1.0
C B:SER106 4.8 34.0 1.0
CD1 B:PHE107 4.9 33.5 1.0
CB A:SER70 5.0 39.2 1.0

Iodine binding site 9 out of 10 in 2gzb

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Iodine binding site 9 out of 10 in the Bauhinia Bauhinioides Cruzipain Inhibitor (Bbci)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of Bauhinia Bauhinioides Cruzipain Inhibitor (Bbci) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I335

b:30.9
occ:0.30
 O B:HOH450 3.6 48.4 1.0
N B:GLU118 3.7 37.1 1.0
CG1 B:VAL155 4.0 36.2 1.0
CB B:GLU118 4.1 39.4 1.0
CB B:VAL155 4.2 34.1 1.0
CG2 B:VAL23 4.3 42.2 1.0
CA B:SER24 4.3 44.1 1.0
N B:SER24 4.3 43.3 1.0
CA B:GLY117 4.4 35.5 1.0
CG2 B:VAL155 4.4 34.1 1.0
CB B:SER24 4.5 43.7 1.0
CA B:GLU118 4.6 37.2 1.0
C B:GLY117 4.6 35.3 1.0
C B:VAL23 4.7 42.0 1.0
CB B:VAL23 4.9 42.6 1.0
O B:VAL23 4.9 44.1 1.0

Iodine binding site 10 out of 10 in 2gzb

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Iodine binding site 10 out of 10 in the Bauhinia Bauhinioides Cruzipain Inhibitor (Bbci)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of Bauhinia Bauhinioides Cruzipain Inhibitor (Bbci) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I339

b:28.0
occ:0.10
 N B:ASP142 3.2 36.6 1.0
CA B:ASP142 3.7 37.0 1.0
CE1 B:HIS139 3.8 40.7 1.0
N B:ASN141 3.8 36.2 1.0
NE2 B:HIS139 3.9 42.3 1.0
C B:ARG140 4.0 35.7 1.0
O B:HOH406 4.0 46.1 1.0
CA B:ARG140 4.0 35.4 1.0
ND1 B:HIS139 4.0 39.9 1.0
C B:ASN141 4.2 36.2 1.0
N B:ARG140 4.3 35.4 1.0
CD2 B:HIS139 4.3 40.8 1.0
CG B:HIS139 4.3 40.6 1.0
CA B:ASN141 4.4 36.5 1.0
C B:HIS139 4.6 36.0 1.0
O B:ARG140 4.6 36.0 1.0
O B:HIS139 4.7 35.2 1.0
CB B:ASP142 4.7 39.4 1.0
C B:ASP142 4.8 36.6 1.0
N B:LYS143 4.9 34.4 1.0

Reference:

D.Hansen, S.Macedo-Ribeiro, P.Verissimo, S.Yoo Im, M.U.Sampaio, M.L.Oliva. Crystal Structure of A Novel Cysteinless Plant Kunitz-Type Protease Inhibitor. Biochem.Biophys.Res.Commun. V. 360 735 2007.
ISSN: ISSN 0006-291X
PubMed: 17631863
DOI: 10.1016/J.BBRC.2007.06.144
Page generated: Sun Dec 13 19:24:05 2020

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