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- PDB-8p5c: Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-... -

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Basic information

Entry
Database: PDB / ID: 8p5c
TitleCrystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 millimolar X77 enantiomer S.
Components3C-like proteinase nsp5
KeywordsVIRAL PROTEIN / SARS-CoV-2 / Mpro / 3CLpro / EXSCALATE4COV / drug discovery / Elettra
Function / homology
Function and homology information


protein guanylyltransferase activity / RNA endonuclease activity, producing 3'-phosphomonoesters / mRNA guanylyltransferase activity / 5'-3' RNA helicase activity / Lyases; Phosphorus-oxygen lyases / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of TBK1 activity / Assembly of the SARS-CoV-2 Replication-Transcription Complex (RTC) / Maturation of replicase proteins / ISG15-specific peptidase activity / Transcription of SARS-CoV-2 sgRNAs ...protein guanylyltransferase activity / RNA endonuclease activity, producing 3'-phosphomonoesters / mRNA guanylyltransferase activity / 5'-3' RNA helicase activity / Lyases; Phosphorus-oxygen lyases / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of TBK1 activity / Assembly of the SARS-CoV-2 Replication-Transcription Complex (RTC) / Maturation of replicase proteins / ISG15-specific peptidase activity / Transcription of SARS-CoV-2 sgRNAs / Translation of Replicase and Assembly of the Replication Transcription Complex / TRAF3-dependent IRF activation pathway / Replication of the SARS-CoV-2 genome / 5'-3' DNA helicase activity / snRNP Assembly / double membrane vesicle viral factory outer membrane / Hydrolases; Acting on ester bonds; Exoribonucleases producing 5'-phosphomonoesters / SARS coronavirus main proteinase / host cell endosome / 3'-5'-RNA exonuclease activity / host cell endoplasmic reticulum-Golgi intermediate compartment / symbiont-mediated degradation of host mRNA / symbiont-mediated suppression of host toll-like receptor signaling pathway / mRNA guanylyltransferase / symbiont-mediated suppression of host ISG15-protein conjugation / G-quadruplex RNA binding / SARS-CoV-2 modulates host translation machinery / omega peptidase activity / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of IRF3 activity / mRNA (guanine-N7)-methyltransferase / host cell Golgi apparatus / methyltransferase cap1 / symbiont-mediated perturbation of host ubiquitin-like protein modification / mRNA (nucleoside-2'-O-)-methyltransferase activity / DNA helicase / mRNA 5'-cap (guanine-N7-)-methyltransferase activity / ubiquitinyl hydrolase 1 / cysteine-type deubiquitinase activity / Hydrolases; Acting on peptide bonds (peptidases); Cysteine endopeptidases / single-stranded RNA binding / host cell perinuclear region of cytoplasm / host cell endoplasmic reticulum membrane / viral protein processing / lyase activity / symbiont-mediated suppression of host type I interferon-mediated signaling pathway / RNA helicase / induction by virus of host autophagy / copper ion binding / RNA-directed RNA polymerase / virus-mediated perturbation of host defense response / viral RNA genome replication / cysteine-type endopeptidase activity / RNA-dependent 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
RNA-dependent RNA polymerase, SARS-CoV-like / Nonstructural protein 14, betacoronavirus / NSP15, NendoU domain, coronavirus / : / : / Coronavirus Nonstructural protein 13, 1B domain / Coronavirus Non-structural protein 13, zinc-binding domain / Coronavirus Nonstructural protein 13, stalk domain / : / Coronavirus Nsp12 Interface domain profile. ...RNA-dependent RNA polymerase, SARS-CoV-like / Nonstructural protein 14, betacoronavirus / NSP15, NendoU domain, coronavirus / : / : / Coronavirus Nonstructural protein 13, 1B domain / Coronavirus Non-structural protein 13, zinc-binding domain / Coronavirus Nonstructural protein 13, stalk domain / : / Coronavirus Nsp12 Interface domain profile. / Nonstructural protein 15, middle domain, alpha/betacoronavirus / Nonstructural protein 15, N-terminal domain, alpha/beta-coronavirus / NSP14, guanine-N7-methyltransferase domain, coronavirus / NSP12 RNA-dependent RNA polymerase, coronavirus / Coronavirus (CoV) guanine-N7-methyltransferase (N7-MTase) domain profile. / Coronavirus (CoV) Nsp15 N-terminal oligomerization domain profile. / Nidovirus 2-O-methyltransferase / Coronavirus Nsp12 RNA-dependent RNA polymerase (RdRp) domain profile. / Nidovirus 3'-5' exoribonuclease domain / Nidovirus 2'-O-methyltransferase (2'-O-MTase) domain profile. / Nidovirus 3'-5' exoribonuclease (ExoN) domain profile. / Nonstructural protein 13, 1B domain, coronavirus / Arterivirus Nsp11 N-terminal/Coronavirus NSP15 middle domain / 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 / Coronavirus replicase NSP15, middle domain / Coronavirus replicase NSP15, N-terminal oligomerisation / Arterivirus Nsp11 N-terminal/coronavirus NSP15 middle (AV-Nsp11N/CoV-Nsp15M) 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 / Nidoviral uridylate-specific endoribonuclease (NendoU) domain profile. / Nidovirus RdRp-associated nucleotidyl transferase (NiRAN) domain / Nonstructural protein 13, zinc-binding domain, coronavirus-like / Coronaviridae zinc-binding (CV ZBD) domain profile. / Nidovirus RdRp-associated nucleotidyl transferase (NiRAN) domain profile. / Endoribonuclease EndoU-like / NendoU domain, nidovirus / Coronavirus replicase NSP15, uridylate-specific endoribonuclease / DNA2/NAM7 helicase-like, C-terminal / AAA domain / Lipocalin signature. / (+) 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 / : / Carbamoyl-phosphate synthase subdomain signature 2. / : / Betacoronavirus Nsp3e group 2-specific marker (G2M) domain profile. / NSP1, C-terminal domain, betacoronavirus / 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 / Betacoronavirus (BetaCoV) Nsp1 C-terminal 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 superfamily, betacoronavirus / Non-structural protein 6, betacoronavirus / Betacoronavirus nucleic acid-binding (NAB) / Non-structural protein NSP3, nucleic acid-binding domain, betacoronavirus / Non-structural protein NSP3A domain-like superfamily / Coronavirus 3Ecto domain profile. / Papain-like protease, N-terminal domain superfamily, coronavirus / Papain-like viral protease, palm and finger domains, coronavirus / : / Coronavirus (CoV) Nsp2 middle domain profile. / Coronavirus (CoV) Nsp2 N-terminal domain profile. / Coronavirus (CoV) Nsp2 C-terminal domain profile. / NSP1, globular domain, alpha/betacoronavirus / : / Coronavirus (CoV) Nsp3 Y domain profile. / Coronavirus (CoV) Nsp1 globular domain profile. / Coronavirus replicase NSP2, N-terminal / Nonstructural protein 2, N-terminal domain, coronavirus / Coronavirus replicase NSP2, C-terminal / Non-structural protein 2, C-terminal domain, coronavirus / Coronavirus Nsp3a Ubl domain profile. / Coronavirus Nsp3d Ubl domain profile. / Coronavirus RNA-dependent RNA polymerase (RdRp) Nsp7 cofactor domain profile. / Coronavirus RNA-dependent RNA polymerase (RdRp) Nsp8 cofactor domain profile. / Coronavirus Nsp9 single-stranded RNA (ssRNA)-binding domain profile. / Coronavirus (CoV) ExoN/MTase coactivator domain profile. / NSP3, first ubiquitin-like (Ubl) domain, coronavirus
Similarity search - Domain/homology
: / ACETATE ION / Replicase polyprotein 1ab
Similarity search - Component
Biological speciesSevere acute respiratory syndrome coronavirus 2
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.51 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
DepositionMay 23, 2023Deposition site: PDBE / Processing site: PDBE
Revision 1.0May 1, 2024Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: 3C-like proteinase nsp5
B: 3C-like proteinase nsp5
hetero molecules


Theoretical massNumber of molelcules
Total (without water)68,88710
Polymers67,6512
Non-polymers1,2368
Water11,169620
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: gel filtration
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)68.296, 99.864, 103.777
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 3C-like proteinase nsp5 / 3CL-PRO / 3CLp / Main protease / Mpro / Non-structural protein 5 / nsp5 / SARS coronavirus main proteinase


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, SARS coronavirus main proteinase

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Non-polymers , 7 types, 628 molecules

#2: Chemical ChemComp-9M5 / ~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{S})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-1~{H}-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 / Ethylene glycol


Mass: 62.068 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C2H6O2
#4: Chemical ChemComp-ACT / ACETATE ION / Acetate


Mass: 59.044 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C2H3O2
#5: Chemical ChemComp-DMS / DIMETHYL SULFOXIDE / Dimethyl sulfoxide


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


Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#7: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#8: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 620 / 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: 2.62 Å3/Da / Density % sol: 52.97 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop
Details: 0.1 M Sodium formate 0.1M Ammonium acetate 0.1M Sodium citrate tribasic dihydrate 0.1M Potassium sodium tartrate tetrahydrate 0.1M Sodium oxamate, 0.1M imidazole/MES pH 6.5, 12.5% v/v MPD 12. ...Details: 0.1 M Sodium formate 0.1M Ammonium acetate 0.1M Sodium citrate tribasic dihydrate 0.1M Potassium sodium tartrate tetrahydrate 0.1M Sodium oxamate, 0.1M imidazole/MES pH 6.5, 12.5% v/v MPD 12.5% PEG 1000 12.5% w/v PEG 3350

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ELETTRA / Beamline: 11.2C / Wavelength: 0.9718 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jun 2, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9718 Å / Relative weight: 1
ReflectionResolution: 1.51→103.78 Å / Num. obs: 111866 / % possible obs: 100 % / Redundancy: 12.7 % / Biso Wilson estimate: 19.95 Å2 / CC1/2: 0.997 / Rmerge(I) obs: 0.138 / Net I/σ(I): 10
Reflection shellResolution: 1.51→1.54 Å / Num. unique obs: 5480 / CC1/2: 0.594

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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: 1.51→49.54 Å / SU ML: 0.1606 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 17.5138
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.1783 5760 5.15 %
Rwork0.159 106006 -
obs0.16 111766 99.99 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 28.41 Å2
Refinement stepCycle: LAST / Resolution: 1.51→49.54 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms4726 0 86 620 5432
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.01184944
X-RAY DIFFRACTIONf_angle_d1.07066722
X-RAY DIFFRACTIONf_chiral_restr0.0664750
X-RAY DIFFRACTIONf_plane_restr0.01876
X-RAY DIFFRACTIONf_dihedral_angle_d14.04821803
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.51-1.530.29581650.29143529X-RAY DIFFRACTION99.97
1.53-1.550.27572210.26773433X-RAY DIFFRACTION100
1.55-1.560.2592160.25083490X-RAY DIFFRACTION99.97
1.56-1.580.23681990.22123493X-RAY DIFFRACTION100
1.58-1.60.25252000.22213438X-RAY DIFFRACTION100
1.6-1.630.26432070.21793531X-RAY DIFFRACTION100
1.63-1.650.20611760.20583474X-RAY DIFFRACTION99.97
1.65-1.670.20472050.19723500X-RAY DIFFRACTION100
1.67-1.70.21721970.19193509X-RAY DIFFRACTION100
1.7-1.730.22891860.18243514X-RAY DIFFRACTION100
1.73-1.760.21151770.18313518X-RAY DIFFRACTION100
1.76-1.790.21721810.17853502X-RAY DIFFRACTION100
1.79-1.820.21951750.17893531X-RAY DIFFRACTION100
1.82-1.860.23711800.18273503X-RAY DIFFRACTION100
1.86-1.90.21911820.18543520X-RAY DIFFRACTION100
1.9-1.950.21572270.17453498X-RAY DIFFRACTION100
1.95-20.17521640.15563538X-RAY DIFFRACTION99.97
2-2.050.17631880.14993513X-RAY DIFFRACTION100
2.05-2.110.17142080.14843501X-RAY DIFFRACTION100
2.11-2.180.1511780.14733550X-RAY DIFFRACTION100
2.18-2.260.18472000.14623533X-RAY DIFFRACTION100
2.26-2.350.17011820.14653544X-RAY DIFFRACTION100
2.35-2.450.16381710.1493568X-RAY DIFFRACTION100
2.45-2.580.16362130.14823509X-RAY DIFFRACTION100
2.58-2.740.17281720.14853593X-RAY DIFFRACTION100
2.74-2.960.16352010.15153568X-RAY DIFFRACTION100
2.96-3.250.15391650.15013616X-RAY DIFFRACTION100
3.25-3.720.15311820.14423587X-RAY DIFFRACTION100
3.72-4.690.162150.13023634X-RAY DIFFRACTION100
4.69-49.540.17312270.17143769X-RAY DIFFRACTION99.88
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)
12.4260205906-0.0889655115629-0.5843352831690.887408678215-0.2332301091932.13493469436-0.0663138380998-0.03680445179-0.02196488076120.0102954832521-0.00221949553728-0.0422526725651-0.01165701548520.2009334389860.0732210221820.1259067840520.0149236052459-0.0008411667315010.1352568066780.01151687818560.11417610004518.2588004961-7.13864169665-18.230505475
22.428128782690.420364810131-1.546282409611.20911411071-1.146348798555.008627925910.0604319263764-0.2697609650930.1519870741950.0962692178442-0.0153937494795-0.069767636407-0.2498564021880.2479275486070.004327131347480.182279457615-0.00740551660711-0.01125364986020.3197851665380.0351976199220.23901018302234.3297868146-3.23109976022-24.3582368972
31.40532836078-0.2114963392530.1230313034820.819031221987-0.6408137531721.98828827536-0.0621702867254-0.0893456675312-0.1379296919140.00985042356902-0.0854055023543-0.1308790952580.1556345161490.3745408667480.1010416738910.1559631112660.0566704825640.01910735958480.1585602877480.01400160981050.16570149553922.1115088498-14.597315381-22.7888239157
42.5821820261-0.0444733382110.2013823287910.98283468050.3149396163142.85276742722-0.001009987249420.03739195416450.0402817094236-0.0023934321087-0.02688106712070.0194343960545-0.0364028650060.0591103417620.04088802530370.1165917340540.0002926411665980.001834852998520.1142529375750.009151344669780.13863143113912.1390705029-4.5438417611-24.4953619336
54.620364460880.133372565245-0.2969891290480.381322002684-0.02420677671660.378931942836-0.04661502190130.3362874452090.39108830489-0.06078083135540.05136274858080.0236023261438-0.02547820287460.0737268615953-0.02093749439470.147932170458-0.000120765784897-0.01081781727310.1832145881430.02499255335380.14723446524.04920357448-3.30560083909-34.1326866029
61.88603833804-0.3538507185220.3921392264171.70823319768-0.2573541719392.18995839308-0.0419551946312-0.09503078029-0.06851192281160.07497667495970.05528053140710.1539976738820.00859754938552-0.112393929485-0.01495180683330.143298804596-0.00163247380597-0.003664287587310.1686335233960.0009438077902370.178597262746-13.1334339906-7.542073811-32.5821824779
71.39362605228-0.168738484276-0.1448057818931.00975506988-0.8554421684182.3931903769-0.0364835579022-0.116432196998-0.163057560223-0.04305275715530.001225612264860.06045529693540.2942474634090.03363772186420.04518364989880.1807718754540.007217706991550.01283689841880.107049993769-0.001627745867030.1485862070820.070619765539-10.7905448325-1.2993531729
82.6511141234-0.660502093760.2649576741192.23318805691-0.4173314161122.64690085722-0.0540803653391-0.434668207689-0.4385195753670.1260966514710.09385041616940.2712976733560.479273141362-0.265468599924-0.01784118138830.277855468181-0.01190049444590.02648877806980.2428426771090.03826864018890.187971955728-4.75820097294-13.8958849078.59232119893
92.093564481-0.87294004192-0.185410588061.67672574298-0.2542592867782.619946593090.0126911871154-0.0247918924711-0.0276808503232-0.0439495233023-0.0486967330771-0.03582601563620.0824652897666-0.05037697574090.02951954846660.141617725989-0.008389587737150.01615122964110.111065818940.01275339110730.125009249909-4.68557255101-3.87147547995-4.66422382357
100.6237016440020.530629674247-0.4760826896251.89543221306-1.453508444292.23872598770.05356034409810.01719584327560.1225777080280.07100560437860.05702133058530.0764285281882-0.310580384318-0.104877096468-0.09635289381950.1877864615450.02048641622260.02518088357590.117340213378-0.01329016071220.164944020836-5.6375176298616.3872201326-14.4998980716
116.12786492160.883327801951-3.285716305154.82187984326-0.2102851793915.34946972031-0.240970341772-0.33438507814-0.4617840368010.1272983825930.184515221460.228841990677-0.25487342072-0.02404073038090.1031642343320.456286651416-0.02590413721620.04125824448730.766144051185-0.05587510961220.46004462082114.63700099513.75152229512-9.49750604083
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 76 )AA44 - 7644 - 76
33chain 'A' and (resid 77 through 110 )AA77 - 11077 - 110
44chain 'A' and (resid 111 through 180 )AA111 - 180111 - 180
55chain 'A' and (resid 181 through 213 )AA181 - 213181 - 213
66chain 'A' and (resid 214 through 306 )AA214 - 306214 - 306
77chain 'B' and (resid 1 through 43 )BE1 - 431 - 43
88chain 'B' and (resid 44 through 110 )BE44 - 11044 - 110
99chain 'B' and (resid 111 through 180 )BE111 - 180111 - 180
1010chain 'B' and (resid 181 through 301 )BE181 - 301181 - 301
1111chain 'B' and (resid 302 through 305 )BE302 - 305302 - 305

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