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- PDB-7phz: Crystal structure of X77 bound to the main protease (3CLpro/Mpro)... -

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Basic information

Entry
Database: PDB / ID: 7phz
TitleCrystal structure of X77 bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P2(1)2(1)2(1).
ComponentsReplicase polyprotein 1ab
KeywordsVIRAL PROTEIN / SARS-CoV-2 / Mpro / 3CLpro / EXSCALATE4COV / drug discovery / Elettra / X77
Function / homology
Function and homology information


protein guanylyltransferase activity / RNA endonuclease activity producing 3'-phosphomonoesters, hydrolytic mechanism / mRNA guanylyltransferase activity / 5'-3' RNA helicase activity / Lyases; Phosphorus-oxygen lyases / Assembly of the SARS-CoV-2 Replication-Transcription Complex (RTC) / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of TBK1 activity / Maturation of replicase proteins / TRAF3-dependent IRF activation pathway / ISG15-specific peptidase activity ...protein guanylyltransferase activity / RNA endonuclease activity producing 3'-phosphomonoesters, hydrolytic mechanism / mRNA guanylyltransferase activity / 5'-3' RNA helicase activity / Lyases; Phosphorus-oxygen lyases / Assembly of the SARS-CoV-2 Replication-Transcription Complex (RTC) / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of TBK1 activity / Maturation of replicase proteins / TRAF3-dependent IRF activation pathway / ISG15-specific peptidase activity / Transcription of SARS-CoV-2 sgRNAs / snRNP Assembly / Translation of Replicase and Assembly of the Replication Transcription Complex / Replication of the SARS-CoV-2 genome / Hydrolases; Acting on ester bonds; Exoribonucleases producing 5'-phosphomonoesters / host cell endoplasmic reticulum-Golgi intermediate compartment / double membrane vesicle viral factory outer membrane / SARS coronavirus main proteinase / 5'-3' DNA helicase activity / 3'-5'-RNA exonuclease activity / host cell endosome / symbiont-mediated degradation of host mRNA / mRNA guanylyltransferase / symbiont-mediated suppression of host ISG15-protein conjugation / G-quadruplex RNA binding / symbiont-mediated suppression of host toll-like receptor signaling pathway / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of IRF3 activity / omega peptidase activity / SARS-CoV-2 modulates host translation machinery / mRNA (guanine-N7)-methyltransferase / methyltransferase cap1 / host cell Golgi apparatus / symbiont-mediated suppression of host NF-kappaB cascade / symbiont-mediated perturbation of host ubiquitin-like protein modification / DNA helicase / methyltransferase cap1 activity / ubiquitinyl hydrolase 1 / cysteine-type deubiquitinase activity / mRNA 5'-cap (guanine-N7-)-methyltransferase activity / Hydrolases; Acting on peptide bonds (peptidases); Cysteine endopeptidases / single-stranded RNA binding / regulation of autophagy / viral protein processing / host cell perinuclear region of cytoplasm / lyase activity / host cell endoplasmic reticulum membrane / RNA helicase / symbiont-mediated suppression of host type I interferon-mediated signaling pathway / symbiont-mediated suppression of host gene expression / copper ion binding / viral translational frameshifting / symbiont-mediated activation of host autophagy / RNA-directed RNA polymerase / cysteine-type endopeptidase activity / viral RNA genome replication / RNA-directed RNA polymerase activity / DNA-templated transcription / lipid binding / host cell nucleus / SARS-CoV-2 activates/modulates innate and adaptive immune responses / ATP hydrolysis activity / proteolysis / RNA binding / zinc ion binding / ATP binding / membrane
Similarity search - Function
main proteinase (3clpro) structure, domain 3 / main proteinase (3clpro) structure, domain 3 / RNA-dependent RNA polymerase, SARS-CoV-like / Nonstructural protein 14, betacoronavirus / NSP15, NendoU domain, coronavirus / Nonstructural protein 15, middle domain, alpha/betacoronavirus / Nonstructural protein 15, N-terminal domain, alpha/beta-coronavirus / NSP14, guanine-N7-methyltransferase domain, coronavirus / Coronavirus (CoV) guanine-N7-methyltransferase (N7-MTase) domain profile. / Coronavirus (CoV) Nsp15 N-terminal oligomerization domain profile. ...main proteinase (3clpro) structure, domain 3 / main proteinase (3clpro) structure, domain 3 / RNA-dependent RNA polymerase, SARS-CoV-like / Nonstructural protein 14, betacoronavirus / NSP15, NendoU domain, coronavirus / Nonstructural protein 15, middle domain, alpha/betacoronavirus / Nonstructural protein 15, N-terminal domain, alpha/beta-coronavirus / NSP14, guanine-N7-methyltransferase domain, coronavirus / Coronavirus (CoV) guanine-N7-methyltransferase (N7-MTase) domain profile. / Coronavirus (CoV) Nsp15 N-terminal oligomerization domain profile. / NSP12 RNA-dependent RNA polymerase, coronavirus / : / Coronavirus Nsp12 RNA-dependent RNA polymerase (RdRp) domain profile. / Coronavirus Nsp12 Interface domain profile. / : / : / Coronavirus Nonstructural protein 13, 1B domain / Coronavirus Non-structural protein 13, zinc-binding domain / Coronavirus Nonstructural protein 13, stalk domain / Nidovirus 2-O-methyltransferase / Nidovirus 2'-O-methyltransferase (2'-O-MTase) domain profile. / Non-structural protein NSP15, N-terminal domain superfamily, coronavirus / Non-structural protein NSP15, middle domain superfamily / Coronavirus replicase NSP15, N-terminal oligomerization / Nonstructural protein 15, middle domain, coronavirus / Nonstructural protein 13, 1B domain, coronavirus / Coronavirus replicase NSP15, middle domain / Coronavirus replicase NSP15, N-terminal oligomerisation / Nidovirus 3'-5' exoribonuclease domain / Nidovirus 3'-5' exoribonuclease (ExoN) domain profile. / Non-structural protein NSP16, coronavirus-like / Non-structural protein 14, coronavirus / RNA polymerase, N-terminal, coronavirus / Coronavirus 2'-O-methyltransferase / Coronavirus proofreading exoribonuclease / Coronavirus RNA-dependent RNA polymerase, N-terminal / Nonstructural protein 13, zinc-binding domain, coronavirus-like / Coronaviridae zinc-binding (CV ZBD) domain profile. / Arterivirus Nsp11 N-terminal/Coronavirus NSP15 middle domain / Arterivirus Nsp11 N-terminal/coronavirus NSP15 middle (AV-Nsp11N/CoV-Nsp15M) domain profile. / Nidoviral uridylate-specific endoribonuclease (NendoU) domain profile. / Nidovirus RdRp-associated nucleotidyl transferase (NiRAN) domain / Nidovirus RdRp-associated nucleotidyl transferase (NiRAN) domain profile. / Endoribonuclease EndoU-like / NendoU domain, nidovirus / Coronavirus replicase NSP15, uridylate-specific endoribonuclease / : / Lipocalin signature. / DNA2/NAM7 helicase-like, C-terminal / AAA domain / (+) RNA virus helicase core domain / (+)RNA virus helicase core domain profile. / Non-structural protein NSP3, SUD-N (Mac2) domain, betacoronavirus / Sarbecovirus Nsp3c-N domain profile. / Non-structural protein NSP3, N-terminal, betacoronavirus / Polyprotein cleavage domain PL2pro superfamily, betacoronavirus / Non-structural protein NSP3, SUD-N (Mac2) domain superfamily, betacoronavirus / Betacoronavirus SUD-C domain / Betacoronavirus replicase NSP3, N-terminal / NSP1 globular domain superfamily, betacoronavirus / Non-structural protein 2, SARS-CoV-like / Trypsin-like serine proteases / Betacoronavirus Nsp3c-M domain profile. / NSP1, globular domain, betacoronavirus / Non-structural protein NSP3, SUD-M domain, betacoronavirus / Non-structural protein NSP3, SUD-M domain superfamily, betacoronavirus / Betacoronavirus replicase NSP1 / Betacoronavirus single-stranded poly(A) binding domain / NSP1, C-terminal domain, betacoronavirus / : / Betacoronavirus (BetaCoV) Nsp1 C-terminal domain profile. / Betacoronavirus Nsp3e group 2-specific marker (G2M) domain profile. / Betacoronavirus Nsp3c-C domain profile. / Betacoronavirus Nsp3e nucleic acid-binding (NAB) domain profile. / DPUP/SUD, C-terminal, betacoronavirus / Non-structural protein NSP3, nucleic acid-binding domain, betacoronavirus / Non-structural protein NSP3A domain-like superfamily / Non-structural protein NSP3, nucleic acid-binding domain superfamily, betacoronavirus / Non-structural protein 6, betacoronavirus / Betacoronavirus nucleic acid-binding (NAB) / Papain-like viral protease, palm and finger domains, coronavirus / Papain-like protease, N-terminal domain superfamily, coronavirus / Carbamoyl-phosphate synthase subdomain signature 2. / Coronavirus replicase NSP2, N-terminal / : / Coronavirus replicase NSP2, C-terminal / Coronavirus (CoV) Nsp2 middle domain profile. / NSP1, globular domain, alpha/betacoronavirus / Coronavirus (CoV) Nsp1 globular domain profile. / Coronavirus (CoV) Nsp2 N-terminal domain profile. / Coronavirus (CoV) Nsp2 C-terminal domain profile. / Nonstructural protein 2, N-terminal domain, coronavirus / Non-structural protein 2, C-terminal domain, coronavirus / NSP3, second ubiquitin-like (Ubl) domain, coronavirus / Coronavirus Nsp3a Ubl domain profile. / Coronavirus Nsp3d Ubl domain profile. / NSP3, first ubiquitin-like (Ubl) domain, coronavirus / Peptidase family C16 domain profile. / : / :
Similarity search - Domain/homology
Chem-X77 / Replicase polyprotein 1ab
Similarity search - Component
Biological speciesSevere acute respiratory syndrome coronavirus 2
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.66 Å
AuthorsCostanzi, E. / Demitri, N. / Storici, P.
Funding supportEuropean Union, 1items
OrganizationGrant numberCountry
European Commission101003551European Union
CitationJournal: J.Chem.Inf.Model. / Year: 2024
Title: Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease.
Authors: Albani, S. / Costanzi, E. / Hoang, G.L. / Kuzikov, M. / Frings, M. / Ansari, N. / Demitri, N. / Nguyen, T.T. / Rizzi, V. / Schulz, J.B. / Bolm, C. / Zaliani, A. / Carloni, P. / Storici, P. / Rossetti, G.
History
DepositionAug 19, 2021Deposition site: PDBE / Processing site: PDBE
Revision 1.0Sep 7, 2022Provider: repository / Type: Initial release
Revision 1.1Jan 31, 2024Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 1.2May 1, 2024Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Replicase polyprotein 1ab
B: Replicase polyprotein 1ab
hetero molecules


Theoretical massNumber of molelcules
Total (without water)69,07614
Polymers67,6512
Non-polymers1,42512
Water9,584532
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: gel filtration
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4670 Å2
ΔGint-28 kcal/mol
Surface area25660 Å2
MethodPISA
Unit cell
Length a, b, c (Å)67.686, 100.578, 104.395
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121
Space group name HallP2ac2ab
Symmetry operation#1: x,y,z
#2: x+1/2,-y+1/2,-z
#3: -x,y+1/2,-z+1/2
#4: -x+1/2,-y,z+1/2

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Components

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Protein , 1 types, 2 molecules AB

#1: Protein Replicase polyprotein 1ab / pp1ab / ORF1ab polyprotein


Mass: 33825.547 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Severe acute respiratory syndrome coronavirus 2
Gene: rep, 1a-1b / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P0DTD1

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Non-polymers , 6 types, 544 molecules

#2: Chemical ChemComp-X77 / N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide


Mass: 459.583 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C27H33N5O2 / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C2H6O2
#4: Chemical ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl
#5: Chemical ChemComp-DMS / DIMETHYL SULFOXIDE


Mass: 78.133 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C2H6OS / Comment: DMSO, precipitant*YM
#6: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Na
#7: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 532 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY

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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: 2.63 Å3/Da / Density % sol: 53.26 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8.5
Details: 0.1 M Tris/BICINE pH 8.5; 0.12M D-Glucose; 0.12M D-Mannose; 0.12M D-Galactose; 0.12M L-Fucose; 0.12M D-Xylose; 0.12M N-Acetyl-D-Glucosamine; 20% v/v Ethylene glycol; 10 % w/v PEG 8000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ELETTRA / Beamline: 11.2C / Wavelength: 1 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Mar 30, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 1.66→104.39 Å / Num. obs: 84823 / % possible obs: 100 % / Redundancy: 9.1 % / Biso Wilson estimate: 22.58 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.083 / Net I/σ(I): 15.8
Reflection shellResolution: 1.66→1.69 Å / Num. unique obs: 4313 / CC1/2: 0.69 / % possible all: 100

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Processing

Software
NameVersionClassification
PHENIX1.19.2_4158refinement
PHENIX1.19.2_4158refinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 7BB2

7bb2


Resolution: 1.66→41.33 Å / SU ML: 0.1589 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 19.7463
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.1815 4173 4.93 %
Rwork0.1612 80527 -
obs0.1622 84700 99.91 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 32.94 Å2
Refinement stepCycle: LAST / Resolution: 1.66→41.33 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms4726 0 96 532 5354
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00865056
X-RAY DIFFRACTIONf_angle_d1.10086876
X-RAY DIFFRACTIONf_chiral_restr0.0561768
X-RAY DIFFRACTIONf_plane_restr0.0091896
X-RAY DIFFRACTIONf_dihedral_angle_d13.72381849
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.66-1.680.34521430.29592666X-RAY DIFFRACTION99.93
1.68-1.70.28531240.27512639X-RAY DIFFRACTION100
1.7-1.720.27271560.25442616X-RAY DIFFRACTION99.78
1.72-1.740.26761390.25222689X-RAY DIFFRACTION99.75
1.74-1.760.25681400.23662598X-RAY DIFFRACTION99.89
1.76-1.790.23571240.22792681X-RAY DIFFRACTION99.93
1.79-1.810.26521430.21942660X-RAY DIFFRACTION99.93
1.81-1.840.27031100.21132676X-RAY DIFFRACTION99.89
1.84-1.870.25151360.21022657X-RAY DIFFRACTION100
1.87-1.90.25031500.19632667X-RAY DIFFRACTION100
1.9-1.930.24061470.1852670X-RAY DIFFRACTION99.93
1.93-1.970.18381540.17672622X-RAY DIFFRACTION99.86
1.97-2.010.19911150.16672687X-RAY DIFFRACTION99.93
2.01-2.050.18991310.16162698X-RAY DIFFRACTION99.96
2.05-2.090.1861300.16352647X-RAY DIFFRACTION100
2.09-2.140.17391310.15722672X-RAY DIFFRACTION100
2.14-2.190.18011410.15342685X-RAY DIFFRACTION99.96
2.19-2.250.18311440.1552681X-RAY DIFFRACTION100
2.25-2.320.20211230.15192672X-RAY DIFFRACTION100
2.32-2.390.17451620.15332658X-RAY DIFFRACTION99.89
2.39-2.480.20211390.15892668X-RAY DIFFRACTION100
2.48-2.580.1961450.15152699X-RAY DIFFRACTION99.96
2.58-2.70.16411340.16262708X-RAY DIFFRACTION100
2.7-2.840.1751500.15472679X-RAY DIFFRACTION100
2.84-3.020.18721740.15732669X-RAY DIFFRACTION99.96
3.02-3.250.1721480.15612711X-RAY DIFFRACTION99.97
3.25-3.580.15031330.1472738X-RAY DIFFRACTION99.93
3.58-4.090.1671300.1392743X-RAY DIFFRACTION99.97
4.09-5.150.13721290.12172790X-RAY DIFFRACTION99.73
5.16-41.330.15491480.17592881X-RAY DIFFRACTION99.28
Refinement TLS params.

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

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
13.03665029377-0.0174307000787-0.8183820492850.771857538913-0.09837809182662.2874003749-0.060381954312-0.1161914697610.0102843448370.06249271007730.0318740205672-0.05224975931210.0523513847970.229432342370.03127661697650.179338364570.0325867377559-0.002124530375070.186220634013-0.007398882120220.17774141634318.1882429448-7.1155023601-18.5142296914
22.713161124530.117515866057-0.7006954800410.495779642593-0.3421994908631.71961363196-0.0447764817731-0.242763611948-0.04802252081540.0492579277334-0.0709091078881-0.1377101511320.05793947473960.4970396362720.1277938601720.2171569410060.06093711341350.004843819637030.2799370730260.007821633733280.23975689666928.1433475838-8.7730051887-23.8491863404
32.35859314602-0.1713670620740.8591109881140.396309262049-0.08514187906380.7702620181020.003281042442960.02255083865360.0391937580475-0.0215563068578-0.0159116101276-0.00448616714616-0.0114040073395-0.03648750229570.006862112552650.1487262645370.005218768294410.01035815746320.140438642058-0.01399682439270.145052044607-1.02406783431-5.68268530066-30.4176338383
41.552132197550.472826373554-1.19075596773.20852662246-2.734423060465.085488085150.0602243064715-0.00865397112159-0.02873984579450.0176655434292-0.0951882477030.1523634323520.1407346359510.2758204033110.001290794099670.1983339082130.02845569079160.0196294540620.161289787065-0.01540437552770.2311839421653.75634562148-6.91121429156-8.27952594496
52.63362359513-0.826607104475-0.8458828352352.608569456530.09783115791513.7975347557-0.106112133047-0.266522792926-0.792782033420.11425728607-0.005608583033650.4584964379630.557882265149-0.6443297071150.09104878315360.31724699977-0.08390476715710.04394082211170.282088320820.08818425965040.312573440667-11.3518648053-15.1672204637.39083065086
63.64834552968-0.512829916541-0.08852631520663.014122915810.0516789885263.02219936368-0.0754605826781-0.533409203698-0.967652322590.08722617616330.1293347804590.2054980789780.9166776111870.0673437100850.001560696926990.4321709394990.01640360768970.01526239206150.2406494692830.1391263899090.351502585687-2.9990676409-18.85532482459.91225630506
75.09988516441-2.144168899921.275709505093.64345893187-1.614372531364.58840736728-0.238987846516-0.4561023183180.1507484682450.2114913731990.0834186261089-0.363098269796-0.1043747230520.3247477338440.2019228047370.136059427396-0.0175458633370.01165012510010.1952102359580.02013796350810.1605654307134.40294324304-3.833515028423.68034773853
82.33795717268-0.879585787197-0.501371339512.14151676323-0.2767573577823.006324387820.03059430608850.027951377571-0.0833396145871-0.0228920875874-0.02675701946240.02726352831210.062226530634-0.1685268350720.003275676874170.157040760374-0.01999168966860.001623465643940.132492913340.007237908615540.152520718465-7.55832223211-2.90630268293-4.29930639326
91.02268730648-0.05693069523110.6810740514544.21250826819-2.427023009971.750760826210.03293617902680.1713119823240.20601082132-0.186037544486-0.0560259503567-0.387128820356-0.2307756949870.003089967631340.01028999979750.270813188148-0.003816619241220.07120544213320.1421987071250.005715228276560.21880276691-0.85302219320420.8142907968-20.9433661655
103.21452878413-0.578790475008-1.149770370813.98309887117-0.254502468512.985187430150.1147364909580.06578544783670.3323523838940.1618790194780.0667539219083-0.0719684416355-0.7797726667550.0665539357747-0.1557861820550.383371629746-0.02085610743260.04806747676660.15992830352-0.01498994318450.203299977947-2.9751546932619.3116594066-15.5907067992
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 1 through 43 )AA1 - 431 - 43
22chain 'A' and (resid 44 through 110 )AA44 - 11044 - 110
33chain 'A' and (resid 111 through 306 )AA111 - 306111 - 306
44chain 'B' and (resid 1 through 22 )BE1 - 221 - 22
55chain 'B' and (resid 23 through 60 )BE23 - 6023 - 60
66chain 'B' and (resid 61 through 91 )BE61 - 9161 - 91
77chain 'B' and (resid 92 through 110 )BE92 - 11092 - 110
88chain 'B' and (resid 111 through 200 )BE111 - 200111 - 200
99chain 'B' and (resid 201 through 226 )BE201 - 226201 - 226
1010chain 'B' and (resid 227 through 301 )BE227 - 301227 - 301

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