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- PDB-1hac: CROSSLINKED HAEMOGLOBIN -

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Basic information

Entry
Database: PDB / ID: 1hac
TitleCROSSLINKED HAEMOGLOBIN
Components(HEMOGLOBIN A) x 2
KeywordsOXYGEN TRANSPORT / HEME / RESPIRATORY PROTEIN / ERYTHROCYTE
Function / homology
Function and homology information


nitric oxide transport / hemoglobin alpha binding / haptoglobin-hemoglobin complex / organic acid binding / cellular oxidant detoxification / hemoglobin binding / renal absorption / hemoglobin complex / oxygen transport / Scavenging of heme from plasma ...nitric oxide transport / hemoglobin alpha binding / haptoglobin-hemoglobin complex / organic acid binding / cellular oxidant detoxification / hemoglobin binding / renal absorption / hemoglobin complex / oxygen transport / Scavenging of heme from plasma / endocytic vesicle lumen / blood vessel diameter maintenance / hydrogen peroxide catabolic process / oxygen carrier activity / Late endosomal microautophagy / Heme signaling / response to hydrogen peroxide / carbon dioxide transport / Erythrocytes take up oxygen and release carbon dioxide / Erythrocytes take up carbon dioxide and release oxygen / Cytoprotection by HMOX1 / platelet aggregation / oxygen binding / regulation of blood pressure / Chaperone Mediated Autophagy / positive regulation of nitric oxide biosynthetic process / tertiary granule lumen / Factors involved in megakaryocyte development and platelet production / blood microparticle / ficolin-1-rich granule lumen / iron ion binding / heme binding / Neutrophil degranulation / extracellular space / extracellular exosome / extracellular region / membrane / metal ion binding / cytosol
Similarity search - Function
Hemoglobin, pi / Hemoglobin, alpha-type / Hemoglobin, beta-type / Globin/Protoglobin / Globins / Globin family profile. / Globin-like / Globin / Globin / Globin-like superfamily ...Hemoglobin, pi / Hemoglobin, alpha-type / Hemoglobin, beta-type / Globin/Protoglobin / Globins / Globin family profile. / Globin-like / Globin / Globin / Globin-like superfamily / Orthogonal Bundle / Mainly Alpha
Similarity search - Domain/homology
CARBON MONOXIDE / PROTOPORPHYRIN IX CONTAINING FE / 2,6-DICARBOXYNAPHTHALENE / Hemoglobin subunit beta / Hemoglobin subunit alpha
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 2.6 Å
AuthorsSchumacher, M.A. / Dixon, M.M. / Kluger, R. / Jones, R.T. / Brennan, R.G.
Citation
Journal: Proc.Natl.Acad.Sci.USA / Year: 1997
Title: Allosteric intermediates indicate R2 is the liganded hemoglobin end state.
Authors: Schumacher, M.A. / Zheleznova, E.E. / Poundstone, K.S. / Kluger, R. / Jones, R.T. / Brennan, R.G.
#1: Journal: Nature / Year: 1995
Title: Allosteric Transition Intermediates Modelled by Crosslinked Haemoglobins
Authors: Schumacher, M.A. / Dixon, M.M. / Kluger, R. / Jones, R.T. / Brennan, R.G.
History
DepositionMar 13, 1996Processing site: BNL
Revision 1.0Nov 12, 1997Provider: repository / Type: Initial release
Revision 1.1Mar 3, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: HEMOGLOBIN A
B: HEMOGLOBIN A
C: HEMOGLOBIN A
D: HEMOGLOBIN A
hetero molecules


Theoretical massNumber of molelcules
Total (without water)64,87513
Polymers62,0814
Non-polymers2,7949
Water81145
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area11530 Å2
ΔGint-115 kcal/mol
Surface area23640 Å2
MethodPISA
Unit cell
Length a, b, c (Å)86.840, 87.110, 97.630
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121
DetailsTHERE ARE TWO ALPHA/BETA DIMERS IN THE ASYMMETRIC UNIT.

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Components

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Protein , 2 types, 4 molecules ACBD

#1: Protein HEMOGLOBIN A /


Mass: 15150.353 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Details: CROSS-LINKED, CARBONMONOXY FORM / Source: (natural) Homo sapiens (human) / References: UniProt: P69905
#2: Protein HEMOGLOBIN A /


Mass: 15890.198 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Details: CROSS-LINKED, CARBONMONOXY FORM / Source: (natural) Homo sapiens (human) / References: UniProt: P68871

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Non-polymers , 4 types, 54 molecules

#3: Chemical
ChemComp-HEM / PROTOPORPHYRIN IX CONTAINING FE / HEME / Heme B


Mass: 616.487 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C34H32FeN4O4
#4: Chemical
ChemComp-CMO / CARBON MONOXIDE / Carbon monoxide


Mass: 28.010 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: CO
#5: Chemical ChemComp-NDD / 2,6-DICARBOXYNAPHTHALENE / 2,6-Naphthalenedicarboxylic acid


Mass: 216.190 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C12H8O4
#6: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 45 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION

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Sample preparation

CrystalDensity Matthews: 2.97 Å3/Da / Density % sol: 58.62 %
Crystal grow
*PLUS
pH: 6.7 / Method: batch method
Components of the solutions
*PLUS
Conc.: 2.4 M / Common name: sodium potassium phosphate

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Data collection

DiffractionMean temperature: 298 K
Diffraction sourceSource: ROTATING ANODE / Type: RIGAKU RUH2R / Wavelength: 1.5418
DetectorType: ADSC / Detector: AREA DETECTOR
RadiationScattering type: x-ray
Radiation wavelengthWavelength: 1.5418 Å / Relative weight: 1
ReflectionNum. obs: 19979 / Rsym value: 0.07
Reflection
*PLUS
Highest resolution: 2.6 Å / Num. measured all: 65290 / Rmerge(I) obs: 0.07

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Processing

Software
NameClassification
TNTrefinement
ADSCdata collection
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Highest resolution: 2.6 Å / σ(F): 1 /
RfactorNum. reflection
Rwork0.154 -
obs-19979
Refinement stepCycle: LAST / Highest resolution: 2.6 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms4384 0 194 45 4623
Refine LS restraints
Refine-IDTypeDev ideal
X-RAY DIFFRACTIONt_bond_d0.018
X-RAY DIFFRACTIONt_angle_deg2.58
X-RAY DIFFRACTIONt_dihedral_angle_d
X-RAY DIFFRACTIONt_incorr_chiral_ct
X-RAY DIFFRACTIONt_pseud_angle
X-RAY DIFFRACTIONt_trig_c_planes
X-RAY DIFFRACTIONt_gen_planes
X-RAY DIFFRACTIONt_it
X-RAY DIFFRACTIONt_nbd
Software
*PLUS
Name: TNT / Classification: refinement
Refinement
*PLUS
Highest resolution: 2.6 Å / Lowest resolution: 10 Å / Rfactor obs: 0.154
Solvent computation
*PLUS
Displacement parameters
*PLUS

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