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- PDB-2ydf: HUMAN SERUM ALBUMIN COMPLEXED WITH IOPHENOXIC ACID -

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Basic information

Entry
Database: PDB / ID: 2ydf
TitleHUMAN SERUM ALBUMIN COMPLEXED WITH IOPHENOXIC ACID
ComponentsSERUM ALBUMIN
KeywordsTRANSPORT PROTEIN
Function / homology
Function and homology information


exogenous protein binding / Ciprofloxacin ADME / cellular response to calcium ion starvation / enterobactin binding / Heme biosynthesis / HDL remodeling / negative regulation of mitochondrial depolarization / Prednisone ADME / Heme degradation / Aspirin ADME ...exogenous protein binding / Ciprofloxacin ADME / cellular response to calcium ion starvation / enterobactin binding / Heme biosynthesis / HDL remodeling / negative regulation of mitochondrial depolarization / Prednisone ADME / Heme degradation / Aspirin ADME / antioxidant activity / toxic substance binding / Scavenging of heme from plasma / Recycling of bile acids and salts / cellular response to starvation / platelet alpha granule lumen / fatty acid binding / Post-translational protein phosphorylation / Cytoprotection by HMOX1 / Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs) / pyridoxal phosphate binding / Platelet degranulation / protein-folding chaperone binding / blood microparticle / copper ion binding / endoplasmic reticulum lumen / Golgi apparatus / endoplasmic reticulum / protein-containing complex / DNA binding / extracellular space / extracellular exosome / extracellular region / identical protein binding / nucleus / cytoplasm
Similarity search - Function
Serum Albumin; Chain A, Domain 1 - #10 / Serum albumin/Alpha-fetoprotein/Afamin / ALB/AFP/VDB / Serum albumin, N-terminal / Serum albumin, conserved site / Serum albumin-like / Serum albumin family / Albumin domain signature. / Albumin domain profile. / serum albumin ...Serum Albumin; Chain A, Domain 1 - #10 / Serum albumin/Alpha-fetoprotein/Afamin / ALB/AFP/VDB / Serum albumin, N-terminal / Serum albumin, conserved site / Serum albumin-like / Serum albumin family / Albumin domain signature. / Albumin domain profile. / serum albumin / Serum Albumin; Chain A, Domain 1 / Orthogonal Bundle / Mainly Alpha
Similarity search - Domain/homology
IOPHENOXIC ACID / Albumin
Similarity search - Component
Biological speciesHOMO SAPIENS (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.75 Å
AuthorsRyan, A.J. / Curry, S.
CitationJournal: Bmc Struct.Biol. / Year: 2011
Title: Crystallographic Analysis Reveals the Structural Basis of the High-Affinity Binding of Iophenoxic Acid to Human Serum Albumin.
Authors: Ryan, A.J. / Chung, C.W. / Curry, S.
History
DepositionMar 18, 2011Deposition site: PDBE / Processing site: PDBE
Revision 1.0Apr 27, 2011Provider: repository / Type: Initial release
Revision 1.1May 8, 2011Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Dec 20, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.4Nov 20, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: SERUM ALBUMIN
B: SERUM ALBUMIN
hetero molecules


Theoretical massNumber of molelcules
Total (without water)137,71810
Polymers133,1422
Non-polymers4,5758
Water41423
1
A: SERUM ALBUMIN
hetero molecules


Theoretical massNumber of molelcules
Total (without water)68,8595
Polymers66,5711
Non-polymers2,2884
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
2
B: SERUM ALBUMIN
hetero molecules


Theoretical massNumber of molelcules
Total (without water)68,8595
Polymers66,5711
Non-polymers2,2884
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)55.072, 55.440, 119.845
Angle α, β, γ (deg.)81.00, 90.83, 64.52
Int Tables number1
Space group name H-MP1

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Components

#1: Protein SERUM ALBUMIN


Mass: 66571.219 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) HOMO SAPIENS (human) / Tissue: BLOOD SERUM / Production host: PICHIA PASTORIS (fungus) / References: UniProt: P02768
#2: Chemical
ChemComp-IO3 / IOPHENOXIC ACID


Mass: 571.917 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C11H11I3O3
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 23 / Source method: isolated from a natural source / Formula: H2O
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.6 Å3/Da / Density % sol: 53 % / Description: NONE
Crystal growpH: 7 / Details: SEE PAPER, pH 7

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Data collection

DiffractionMean temperature: 298 K
Diffraction sourceSource: SYNCHROTRON / Site: SRS / Beamline: PX14.1 / Wavelength: 1.488
DetectorType: ADSC QUANTUM 4 / Detector: CCD / Date: Dec 15, 2007 / Details: MIRRORS
RadiationMonochromator: SI MONOCHROMATOR / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.488 Å / Relative weight: 1
ReflectionResolution: 2.75→59 Å / Num. obs: 31655 / % possible obs: 95.5 % / Observed criterion σ(I): 0 / Redundancy: 1.9 % / Biso Wilson estimate: 65.63 Å2 / Rmerge(I) obs: 0.09 / Net I/σ(I): 8.2
Reflection shellResolution: 2.75→2.9 Å / Redundancy: 1.9 % / Rmerge(I) obs: 0.34 / Mean I/σ(I) obs: 1.7 / % possible all: 92.9

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Processing

Software
NameVersionClassification
PHENIX(PHENIX.REFINE)refinement
MOSFLMdata reduction
SCALAdata scaling
CNSphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2BXA
Resolution: 2.75→35.124 Å / SU ML: 0.38 / σ(F): 1.98 / Phase error: 25.8 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2393 1468 4.7 %
Rwork0.2066 --
obs0.2081 30955 94.69 %
Solvent computationShrinkage radii: 0.72 Å / VDW probe radii: 1 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 38.648 Å2 / ksol: 0.311 e/Å3
Displacement parametersBiso mean: 42.4 Å2
Baniso -1Baniso -2Baniso -3
1-43.0395 Å2-7.2816 Å25.4319 Å2
2--45.6746 Å2-3.1258 Å2
3---32.5483 Å2
Refinement stepCycle: LAST / Resolution: 2.75→35.124 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms8283 0 136 23 8442
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0038611
X-RAY DIFFRACTIONf_angle_d0.59911699
X-RAY DIFFRACTIONf_dihedral_angle_d12.1092992
X-RAY DIFFRACTIONf_chiral_restr0.0431365
X-RAY DIFFRACTIONf_plane_restr0.0051529
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.75-2.84820.34671310.2882868X-RAY DIFFRACTION93
2.8482-2.96220.28471420.27352905X-RAY DIFFRACTION93
2.9622-3.0970.32941470.27522778X-RAY DIFFRACTION89
3.097-3.26010.2781410.24192929X-RAY DIFFRACTION94
3.2601-3.46420.26241620.21552985X-RAY DIFFRACTION96
3.4642-3.73140.2531490.21032962X-RAY DIFFRACTION96
3.7314-4.10640.23111540.19162968X-RAY DIFFRACTION96
4.1064-4.69940.20081480.17323028X-RAY DIFFRACTION97
4.6994-5.91620.22551510.19523036X-RAY DIFFRACTION97
5.9162-35.12710.21751430.19843028X-RAY DIFFRACTION97
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
10.312-0.1832-0.06090.44450.50380.6639-0.0475-0.07-0.07580.1484-0.01450.0710.1892-0.0548-0.30040.12280.00250.12380.1125-0.0101-0.0768-14.2389-2.441622.6418
20.64020.0855-1.04550.7718-0.37141.7788-0.0051-0.0015-0.13240.2958-0.17520.2920.1706-0.37180.09190.4003-0.10020.12070.4155-0.08750.3607-22.6451-2.787410.8986
30.4288-0.3342-0.26440.7665-0.31490.6997-0.01190.05740.09-0.0895-0.08630.0781-0.3226-0.1044-0.02590.30060.0845-0.030.123-0.01940.0858-6.08114.73955.8498
40.2220.0601-0.08730.07120.0150.30320.0454-0.10440.11230.0507-0.0326-0.0356-0.08780.0506-1.07450.0564-0.11860.09690.0557-0.2968-0.13892.33248.453514.4373
50.01190.0029-0.0010.00210.0010.00250.0121-0.0022-0.0170.02020.0082-0.01610.0144-0.00050.0246-0.0255-0.0633-0.044-0.04860.0371-0.0442.4004-17.79161.7521
60.0183-0.0209-0.00430.18610.12210.08370.0495-0.02-0.050.15650.0355-0.08610.10370.01310.96430.1166-0.0314-0.1330.0188-0.0497-0.00736.9495-17.71366.845
70.0086-0.00260.00020.0014-0.00050.0009-0.00640.0107-0.0142-0.0008-0.00880.0060.0130.002-0.032-0.066-0.0844-0.0809-0.1108-0.1151-0.02456.1481-23.012-11.1546
80.0144-0.01180.01520.0037-0.00840.0092-0.06950.0228-0.01260.0047-0.0062-0.0578-0.0267-0.0192-1.0548-0.2102-0.1972-0.1948-0.2478-0.1332-0.24374.7574-1.0999-14.9061
90.51830.00340.5935-0.00110.00480.6752-0.4106-0.38520.3544-0.420.03340.1753-0.7676-0.43470.55820.4580.165-0.19380.3149-0.14670.3284-2.455925.7656-12.1814
101.60430.20951.33420.65140.6512.1712-0.1683-0.06850.2299-0.0666-0.06670.0936-0.218-0.08850.13950.025-0.0043-0.0551-0.0483-0.05690.03860.515719.7144-14.8472
113.3701-0.01410.6350.8888-0.64982.4831-0.19140.0340.52090.2902-0.1028-0.221-0.33760.11150.26630.2279-0.1336-0.1520.18910.13280.21246.679625.6627-19.6817
120.5921-0.18950.34910.0673-0.09860.23-0.112-0.21030.00720.04960.05520.0342-0.0714-0.10270.04341.5511-0.1732-0.20712.54420.89032.15440.270436.2063-17.1574
130.44930.0147-0.68040.27590.05431.05170.01090.1751-0.0048-0.0416-0.01260.0741-0.0423-0.2636-0.22770.0499-0.00920.03260.1243-0.0443-0.02944.147418.27339.2884
140.2403-0.02470.0850.0024-0.00150.4494-0.0640.4661-0.2318-0.09320.02840.04350.0521-0.18580.04940.2234-0.10950.07310.6291-0.2720.326444.719612.189134.3697
152.7874-0.01331.48862.35290.33430.84450.24060.0446-0.3022-0.71780.32560.24720.216-0.685-0.53141.0835-0.3981-0.12081.2739-0.00430.411334.925816.776925.984
160.57370.20260.17250.19650.1830.1917-0.20440.3726-0.1069-0.13170.08760.0370.1181-0.1794-0.160.1712-0.13530.08620.3269-0.11390.109847.042813.665844.0011
170.0261-0.0859-0.06350.2950.28610.61450.02370.01250.0681-0.09740.0691-0.1697-0.13610.2138-0.19630.0033-0.08080.24970.1066-0.1731-0.066158.250727.209545.9083
180.6527-0.0743-0.28290.13520.10220.37630.05130.2610.1475-0.1026-0.025-0.0031-0.0743-0.09620.998-0.0843-0.04920.13370.08580.1052-0.16738.242636.851450.6056
190.7507-0.0696-0.56280.02250.0410.43850.00360.0510.0171-0.0621-0.005-0.05830.0007-0.0171-0.32430.1452-0.02760.12010.13320.02860.179430.80249.300364.7875
200.0032-0.01150.0017-0.0027-0.0202-0.0030.03560.00460.10140.0338-0.02740.02730.0093-0.02431.9531-0.2982-0.07520.2771-0.16630.088-0.208446.292635.075873.1215
210.41160.12080.27190.08130.15620.30550.10260.1041-0.1035-0.2636-0.0688-0.2388-0.00290.26780.10780.4960.17750.26490.47490.0620.577371.938213.277172.6284
222.9249-0.2705-2.30060.61070.44532.2712-0.0884-0.127-0.1595-0.0096-0.0525-0.02660.1340.13910.08080.00730.05330.03470.0410.02530.038566.870819.768474.6396
230.9339-0.7289-0.85764.50020.63763.49250.2872-0.1841-0.00730.0138-0.6393-1.2998-0.06490.59050.20250.3586-0.1849-0.07820.80760.33990.635975.784122.828879.3041
240.77780.56920.59481.68920.26480.4777-0.0542-0.837-0.00280.3107-0.2409-1.01150.0426-0.35940.28771.2888-0.2126-0.33642.44711.00032.267982.874512.738676.0171
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1(CHAIN A AND RESID 5:63)
2X-RAY DIFFRACTION2(CHAIN A AND RESID 64:106)
3X-RAY DIFFRACTION3(CHAIN A AND RESID 107:119)
4X-RAY DIFFRACTION4(CHAIN A AND RESID 120:201)
5X-RAY DIFFRACTION5(CHAIN A AND RESID 202:240)
6X-RAY DIFFRACTION6(CHAIN A AND RESID 241:321)
7X-RAY DIFFRACTION7(CHAIN A AND RESID 322:364)
8X-RAY DIFFRACTION8(CHAIN A AND RESID 365:497)
9X-RAY DIFFRACTION9(CHAIN A AND RESID 498:519)
10X-RAY DIFFRACTION10(CHAIN A AND RESID 520:536)
11X-RAY DIFFRACTION11(CHAIN A AND RESID 537:560)
12X-RAY DIFFRACTION12(CHAIN A AND RESID 561:582)
13X-RAY DIFFRACTION13(CHAIN B AND RESID 5:38)
14X-RAY DIFFRACTION14(CHAIN B AND RESID 39:50)
15X-RAY DIFFRACTION15(CHAIN B AND RESID 51:56)
16X-RAY DIFFRACTION16(CHAIN B AND RESID 57:133)
17X-RAY DIFFRACTION17(CHAIN B AND RESID 134:196)
18X-RAY DIFFRACTION18(CHAIN B AND RESID 197:289)
19X-RAY DIFFRACTION19(CHAIN B AND RESID 290:324)
20X-RAY DIFFRACTION20(CHAIN B AND RESID 325:497)
21X-RAY DIFFRACTION21(CHAIN B AND RESID 498:518)
22X-RAY DIFFRACTION22(CHAIN B AND RESID 519:537)
23X-RAY DIFFRACTION23(CHAIN B AND RESID 538:559)
24X-RAY DIFFRACTION24(CHAIN B AND RESID 560:582)

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