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- PDB-1bz0: HEMOGLOBIN A (HUMAN, DEOXY, HIGH SALT) -

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Open data


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Basic information

Entry
Database: PDB / ID: 1bz0
TitleHEMOGLOBIN A (HUMAN, DEOXY, HIGH SALT)
Components
  • PROTEIN (HEMOGLOBIN ALPHA CHAIN)
  • PROTEIN (HEMOGLOBIN BETA CHAIN)
KeywordsOXYGEN STORAGE/TRANSPORT / OXYGEN TRANSPORT / OXYGEN STORAGE-TRANSPORT COMPLEX
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 / carbon dioxide transport / response to hydrogen peroxide / 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
PROTOPORPHYRIN IX CONTAINING FE / Hemoglobin subunit beta / Hemoglobin subunit alpha
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / OTHER / Resolution: 1.5 Å
AuthorsKavanaugh, J.S. / Arnone, A.
Citation
Journal: Biochemistry / Year: 1993
Title: Accommodation of insertions in helices: the mutation in hemoglobin Catonsville (Pro 37 alpha-Glu-Thr 38 alpha) generates a 3(10)-->alpha bulge.
Authors: Kavanaugh, J.S. / Moo-Penn, W.F. / Arnone, A.
#1: Journal: J.Mol.Biol. / Year: 1984
Title: The Crystal Structure of Human Deoxyhaemoglobin at 1.74 A Resolution
Authors: Fermi, G. / Perutz, M.F. / Shaanan, B. / Fourme, R.
History
DepositionNov 4, 1998Deposition site: BNL / Processing site: RCSB
Revision 1.0Nov 11, 1998Provider: repository / Type: Initial release
Revision 1.1Apr 27, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Aug 9, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_conn / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: PROTEIN (HEMOGLOBIN ALPHA CHAIN)
B: PROTEIN (HEMOGLOBIN BETA CHAIN)
C: PROTEIN (HEMOGLOBIN ALPHA CHAIN)
D: PROTEIN (HEMOGLOBIN BETA CHAIN)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)64,5478
Polymers62,0814
Non-polymers2,4664
Water3,567198
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area11300 Å2
ΔGint-104 kcal/mol
Surface area23070 Å2
MethodPISA
Unit cell
Length a, b, c (Å)63.300, 83.600, 53.800
Angle α, β, γ (deg.)90.00, 99.40, 90.00
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS oper:
IDCodeMatrixVector
1given(-0.952455, 0.302667, -0.034947), (0.303878, 0.935379, -0.180899), (-0.022064, -0.182917, -0.982881)17.30741, 4.97984, 81.63657
2given(-0.952455, 0.302667, -0.034947), (0.303878, 0.935379, -0.180899), (-0.022064, -0.182917, -0.982881)17.30741, 4.97984, 81.63657

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Components

#1: Protein PROTEIN (HEMOGLOBIN ALPHA CHAIN)


Mass: 15150.353 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Homo sapiens (human) / Cell: RED BLOOD CELL / References: UniProt: P69905
#2: Protein PROTEIN (HEMOGLOBIN BETA CHAIN)


Mass: 15890.198 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Homo sapiens (human) / Cell: RED BLOOD CELL / References: UniProt: P68871
#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: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 198 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 4

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Sample preparation

CrystalDensity Matthews: 2.19 Å3/Da / Density % sol: 44 %
Description: HBA STRUCTURE IN PDB ENTRY 2HHB WAS USED AS THE STARTING MODEL FOR LEAST- SQUARES REFINEMENT WITH PROLSQ.
Crystal growpH: 6.5
Details: 2.3 M AMMONIUM SULFATE 0.3 M AMMONIUM PHOSPHATE PH 6.5 10 MM FERROUS CITRATE
Crystal grow
*PLUS
Method: unknown / Details: Perutz, M.F., (1968) J. Cryst. Growth, 2, 54.
Components of the solutions
*PLUS
IDConc.Common nameCrystal-IDSol-IDChemical formula
14 Mammonium sulfate11
22 M11(NH4)H2PO4
32 M11(NH4)2HPO4

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Data collection

DiffractionMean temperature: 295 K
Diffraction sourceSource: ROTATING ANODE / Type: RIGAKU RU200 / Wavelength: 1.5418
DetectorType: SDMS / Detector: AREA DETECTOR / Date: Jun 27, 1990
RadiationMonochromator: GRAPHITE / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.5418 Å / Relative weight: 1
ReflectionResolution: 1.5→25 Å / Num. obs: 84641 / % possible obs: 95.8 % / Observed criterion σ(I): 0 / Redundancy: 9.8 % / Rmerge(I) obs: 0.0521 / Rsym value: 0.0521 / Net I/σ(I): 15.6
Reflection shellResolution: 1.5→1.62 Å / Redundancy: 4.1 % / Rmerge(I) obs: 0.166 / Mean I/σ(I) obs: 3.25 / Rsym value: 0.166 / % possible all: 80.1
Reflection
*PLUS
Num. measured all: 828088

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Processing

Software
NameClassification
PROLSQrefinement
SDMSdata reduction
SDMSdata scaling
RefinementMethod to determine structure: OTHER
Starting model: HBA STRUCTURE IN PDB FILE 2HHB

2hhb


Resolution: 1.5→8 Å / Cross valid method: APOSTERIORI / σ(F): 2
Details: THE STARTING MODEL FOR LEAST-SQUARES REFINEMENT WITH PROLSQ WAS THE HBA STRUCTURE IN PDB ENTRY 2HHB
RfactorNum. reflection% reflectionSelection details
Rfree0.208 7534 10 %OTHER
Rwork0.167 ---
all-87017 --
obs-75112 83.9 %-
Displacement parametersBiso mean: 20.2 Å2
Refinement stepCycle: LAST / Resolution: 1.5→8 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms4384 0 172 198 4754
Refine LS restraints
Refine-IDTypeDev idealDev ideal target
X-RAY DIFFRACTIONp_bond_d0.0140.01
X-RAY DIFFRACTIONp_angle_d0.0310.015
X-RAY DIFFRACTIONp_angle_deg
X-RAY DIFFRACTIONp_planar_d0.0510.03
X-RAY DIFFRACTIONp_hb_or_metal_coord
X-RAY DIFFRACTIONp_mcbond_it2.64642
X-RAY DIFFRACTIONp_mcangle_it3.5283
X-RAY DIFFRACTIONp_scbond_it8.0834
X-RAY DIFFRACTIONp_scangle_it11.6856
X-RAY DIFFRACTIONp_plane_restr0.0140.01
X-RAY DIFFRACTIONp_chiral_restr0.1510.08
X-RAY DIFFRACTIONp_singtor_nbd0.1680.2
X-RAY DIFFRACTIONp_multtor_nbd0.160.2
X-RAY DIFFRACTIONp_xhyhbond_nbd
X-RAY DIFFRACTIONp_xyhbond_nbd0.1360.2
X-RAY DIFFRACTIONp_planar_tor3.15
X-RAY DIFFRACTIONp_staggered_tor19.615
X-RAY DIFFRACTIONp_orthonormal_tor
X-RAY DIFFRACTIONp_transverse_tor32.425
X-RAY DIFFRACTIONp_special_tor
Software
*PLUS
Name: PROLSQ / Classification: refinement
Refinement
*PLUS
σ(F): 2 / % reflection Rfree: 10 %
Solvent computation
*PLUS
Displacement parameters
*PLUS
Refine LS restraints
*PLUS
Refine-IDTypeDev ideal target
X-RAY DIFFRACTIONp_mcbond_it2
X-RAY DIFFRACTIONp_scbond_it4
X-RAY DIFFRACTIONp_mcangle_it3
X-RAY DIFFRACTIONp_scangle_it6

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