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- PDB-6c7d: Crystal structure of human phosphodiesterase 2A with N-(1-adamant... -

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Basic information

Entry
Database: PDB / ID: 6c7d
TitleCrystal structure of human phosphodiesterase 2A with N-(1-adamantyl)-1-(2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
ComponentscGMP-dependent 3',5'-cyclic phosphodiesterase
KeywordsHYDROLASE / phosphodiesterase
Function / homology
Function and homology information


regulation of cGMP-mediated signaling / cellular response to 2,3,7,8-tetrachlorodibenzodioxine / cellular response to macrophage colony-stimulating factor stimulus / cellular response to cGMP / negative regulation of adenylate cyclase-activating G protein-coupled receptor signaling pathway / positive regulation of vascular permeability / heart valve development / cellular response to granulocyte macrophage colony-stimulating factor stimulus / negative regulation of vascular permeability / establishment of endothelial barrier ...regulation of cGMP-mediated signaling / cellular response to 2,3,7,8-tetrachlorodibenzodioxine / cellular response to macrophage colony-stimulating factor stimulus / cellular response to cGMP / negative regulation of adenylate cyclase-activating G protein-coupled receptor signaling pathway / positive regulation of vascular permeability / heart valve development / cellular response to granulocyte macrophage colony-stimulating factor stimulus / negative regulation of vascular permeability / establishment of endothelial barrier / negative regulation of cAMP-mediated signaling / regulation of mitochondrion organization / aorta development / ventricular septum development / cGMP-stimulated cyclic-nucleotide phosphodiesterase activity / 3',5'-cyclic-nucleotide phosphodiesterase / negative regulation of cGMP-mediated signaling / TPR domain binding / cGMP-mediated signaling / cGMP catabolic process / phosphate ion binding / cGMP effects / monocyte differentiation / cGMP binding / 3',5'-cyclic-GMP phosphodiesterase activity / 3',5'-cyclic-AMP phosphodiesterase activity / regulation of cAMP-mediated signaling / cAMP binding / cellular response to cAMP / cellular response to transforming growth factor beta stimulus / adenylate cyclase-inhibiting G protein-coupled receptor signaling pathway / cAMP-mediated signaling / synaptic membrane / positive regulation of inflammatory response / cellular response to mechanical stimulus / cellular response to xenobiotic stimulus / presynaptic membrane / G alpha (s) signalling events / mitochondrial outer membrane / mitochondrial inner membrane / mitochondrial matrix / positive regulation of gene expression / perinuclear region of cytoplasm / Golgi apparatus / negative regulation of transcription by RNA polymerase II / magnesium ion binding / endoplasmic reticulum / protein homodimerization activity / zinc ion binding / identical protein binding / nucleus / plasma membrane / cytoplasm / cytosol
Similarity search - Function
Catalytic domain of cyclic nucleotide phosphodiesterase 4b2b / 3'5'-cyclic nucleotide phosphodiesterase, catalytic domain / 3'5'-cyclic nucleotide phosphodiesterase / GAF domain / 3'5'-cyclic nucleotide phosphodiesterase, catalytic domain / 3'5'-cyclic nucleotide phosphodiesterase, conserved site / 3'5'-cyclic nucleotide phosphodiesterase, catalytic domain superfamily / 3'5'-cyclic nucleotide phosphodiesterase / 3'5'-cyclic nucleotide phosphodiesterase domain signature. / 3'5'-cyclic nucleotide phosphodiesterase domain profile. ...Catalytic domain of cyclic nucleotide phosphodiesterase 4b2b / 3'5'-cyclic nucleotide phosphodiesterase, catalytic domain / 3'5'-cyclic nucleotide phosphodiesterase / GAF domain / 3'5'-cyclic nucleotide phosphodiesterase, catalytic domain / 3'5'-cyclic nucleotide phosphodiesterase, conserved site / 3'5'-cyclic nucleotide phosphodiesterase, catalytic domain superfamily / 3'5'-cyclic nucleotide phosphodiesterase / 3'5'-cyclic nucleotide phosphodiesterase domain signature. / 3'5'-cyclic nucleotide phosphodiesterase domain profile. / Domain present in phytochromes and cGMP-specific phosphodiesterases. / GAF domain / GAF-like domain superfamily / Metal dependent phosphohydrolases with conserved 'HD' motif. / HD/PDEase domain / Orthogonal Bundle / Mainly Alpha
Similarity search - Domain/homology
Chem-EOJ / cGMP-dependent 3',5'-cyclic phosphodiesterase
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 1.79 Å
AuthorsXu, R. / Aertgeerts, K.
CitationJournal: J. Med. Chem. / Year: 2018
Title: Mathematical and Structural Characterization of Strong Nonadditive Structure-Activity Relationship Caused by Protein Conformational Changes.
Authors: Gomez, L. / Xu, R. / Sinko, W. / Selfridge, B. / Vernier, W. / Ly, K. / Truong, R. / Metz, M. / Marrone, T. / Sebring, K. / Yan, Y. / Appleton, B. / Aertgeerts, K. / Massari, M.E. / Breitenbucher, J.G.
History
DepositionJan 22, 2018Deposition site: RCSB / Processing site: RCSB
Revision 1.0Aug 15, 2018Provider: repository / Type: Initial release
Revision 1.1Aug 29, 2018Group: Data collection / Database references / Category: citation / citation_author
Item: _citation.title / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.2Sep 26, 2018Group: Data collection / Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID
Revision 1.3Mar 13, 2024Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_conn_angle / struct_conn
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _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_asym_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

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: cGMP-dependent 3',5'-cyclic phosphodiesterase
B: cGMP-dependent 3',5'-cyclic phosphodiesterase
C: cGMP-dependent 3',5'-cyclic phosphodiesterase
D: cGMP-dependent 3',5'-cyclic phosphodiesterase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)161,88616
Polymers159,6394
Non-polymers2,24712
Water11,638646
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A: cGMP-dependent 3',5'-cyclic phosphodiesterase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)40,4724
Polymers39,9101
Non-polymers5623
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: cGMP-dependent 3',5'-cyclic phosphodiesterase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)40,4724
Polymers39,9101
Non-polymers5623
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: cGMP-dependent 3',5'-cyclic phosphodiesterase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)40,4724
Polymers39,9101
Non-polymers5623
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: cGMP-dependent 3',5'-cyclic phosphodiesterase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)40,4724
Polymers39,9101
Non-polymers5623
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)55.914, 73.703, 91.108
Angle α, β, γ (deg.)109.560, 91.240, 91.030
Int Tables number1
Space group name H-MP1

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Components

#1: Protein
cGMP-dependent 3',5'-cyclic phosphodiesterase / Cyclic GMP-stimulated phosphodiesterase / cGSPDE


Mass: 39909.824 Da / Num. of mol.: 4 / Fragment: phosphodiesterase 2A (UNP residues 323-661)
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: PDE2A / Plasmid: pFastbac-HT / Production host: Spodoptera frugiperda (fall armyworm) / Strain (production host): Sf9
References: UniProt: O00408, 3',5'-cyclic-nucleotide phosphodiesterase
#2: Chemical
ChemComp-EOJ / 1-(2-chlorophenyl)-4-methyl-N-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl][1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide


Mass: 471.981 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C27H26ClN5O
#3: Chemical
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Zn
#4: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 646 / 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: 1

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Sample preparation

CrystalDensity Matthews: 2.21 Å3/Da / Density % sol: 44.47 % / Mosaicity: 0.64 °
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 8.4
Details: 17-19% PEG3350, 0.2 M magnesium chloride, 0.1 M Tris, pH 8.4

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: ALS / Beamline: 5.0.1 / Wavelength: 0.97741 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Apr 19, 2016
RadiationMonochromator: Single crystal, cylindrically bent, Si(220) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97741 Å / Relative weight: 1
ReflectionResolution: 1.79→65.84 Å / Num. obs: 121726 / % possible obs: 94.3 % / Redundancy: 1.9 % / Biso Wilson estimate: 21.88 Å2 / CC1/2: 0.996 / Rmerge(I) obs: 0.063 / Rpim(I) all: 0.063 / Rrim(I) all: 0.09 / Net I/σ(I): 8.6 / Num. measured all: 235690
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique obsCC1/2Rpim(I) allRrim(I) all% possible all
1.79-1.8420.7689000.4970.761.07593.8
8.01-65.841.80.02713810.9960.0270.03896

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassification
DIALSdata reduction
Aimless0.5.23data scaling
PHASERphasing
PHENIXrefinement
PDB_EXTRACT3.24data extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.79→65.837 Å / SU ML: 0.25 / Cross valid method: THROUGHOUT / σ(F): 1.96 / Phase error: 26.27
RfactorNum. reflection% reflection
Rfree0.2319 6058 4.99 %
Rwork0.1868 --
obs0.189 121469 94.11 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso max: 133.68 Å2 / Biso mean: 32.1304 Å2 / Biso min: 10.25 Å2
Refinement stepCycle: final / Resolution: 1.79→65.837 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms10929 0 144 646 11719
Biso mean--30.44 32.16 -
Num. residues----1336
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00711353
X-RAY DIFFRACTIONf_angle_d1.01415349
X-RAY DIFFRACTIONf_chiral_restr0.0391628
X-RAY DIFFRACTIONf_plane_restr0.0051982
X-RAY DIFFRACTIONf_dihedral_angle_d14.4294177
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
1.79-1.81030.38382020.34073746394893
1.8103-1.83160.42021770.33893845402293
1.8316-1.8540.34631940.32233852404694
1.854-1.87750.36382020.31493814401694
1.8775-1.90220.33321980.30153807400594
1.9022-1.92820.34862260.29283853407994
1.9282-1.95580.31162140.27723796401093
1.9558-1.9850.31612010.26543854405594
1.985-2.0160.29641990.25813822402194
2.016-2.0490.27661820.2343866404894
2.049-2.08440.28532230.22673835405894
2.0844-2.12230.2562040.21153839404394
2.1223-2.16310.25022340.20493832406694
2.1631-2.20720.2442030.19673821402494
2.2072-2.25520.2542010.19473853405494
2.2552-2.30770.26032410.1983804404594
2.3077-2.36540.24571970.18373872406994
2.3654-2.42940.24212060.17733856406294
2.4294-2.50090.23642020.17393869407194
2.5009-2.58160.21982240.16843824404895
2.5816-2.67390.23151840.17563897408194
2.6739-2.78090.24471900.1743870406094
2.7809-2.90750.24772050.17533870407595
2.9075-3.06080.22971670.17243880404794
3.0608-3.25250.20872000.17033865406594
3.2525-3.50370.21781650.16543886405194
3.5037-3.85620.19752150.15453774398993
3.8562-4.41410.17042030.14513674387790
4.4141-5.56090.17831880.15034050423898
5.5609-65.88140.18272110.16473985419698
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)
11.15690.57930.2691.88210.62022.2025-0.0052-0.147-0.09360.1302-0.00940.13080.221-0.16070.01580.1522-0.03680.03640.24110.0230.1818-10.702-14.6842-0.737
21.64290.291-0.0051.12890.10161.1698-0.02470.063-0.0127-0.0950.03530.0281-0.02380.061-0.00640.1177-0.01510.01650.1624-0.00140.1075-1.1378-3.8393-9.3841
36.8403-2.64771.21314.8758-0.59952.8388-0.23320.11741.1698-0.03280.0477-0.2922-0.69610.05650.11010.3398-0.0397-0.03870.16590.00480.3308-2.38516.6558-4.2694
44.5366-1.88172.39534.6312-2.3785.77110.07750.01980.302-0.3122-0.0560.2005-0.0532-0.00120.01320.1083-0.00510.00910.139-0.02250.1766-8.32498.6087-3.8792
58.2383-0.0726-0.85681.91150.61330.29480.0453-0.76430.0270.14980.0484-0.14820.02110.9154-0.02070.1739-0.0129-0.03660.41050.00420.156112.9505-1.02668.7639
60.5548-0.16340.1471.78440.14381.7222-0.1506-0.11130.47310.22340.0054-0.1767-0.28860.47320.0910.239-0.0706-0.00860.3016-0.00810.218.53339.57847.4294
77.5228-1.51075.1460.6351-0.95273.431-0.1826-0.3449-0.0620.27180.1499-0.0293-0.1379-0.06950.07710.36880.03670.02290.4248-0.10470.28258.35695.227621.1789
81.5007-0.4725-0.11882.07530.20942.08820.0096-0.0206-0.2397-0.07150.0004-0.18410.32170.2517-0.00770.2110.05130.00010.1369-0.00390.167724.8747-12.9188-37.3972
91.7948-0.1621-0.01871.06740.03822.04430.0052-0.05230.10760.00630.033-0.0094-0.1352-0.1136-0.03790.18790.02280.00830.1053-0.0060.135216.45491.2286-33.6056
102.24920.55491.5480.62930.5681.5006-0.14140.12890.2639-0.27460.06020.1301-0.2536-0.24260.07060.33740.0184-0.01020.26780.07040.23497.75643.2138-53.9043
110.5001-0.00830.25411.1437-0.25512.71260.24450.3622-0.3466-0.1377-0.1217-0.30240.56461.0855-0.06440.33860.1642-0.01970.4353-0.11810.374953.4683-45.1974-38.0293
123.3761-0.07190.46550.91610.38932.69590.0240.1828-0.13210.10660.0825-0.136-0.04480.304-0.10820.2114-0.001-0.01960.1391-0.03650.204143.4086-38.3206-27.3372
139.2648-1.9485.63683.4666-0.93648.4444-0.2986-0.69860.53160.21740.1058-0.4406-0.48240.18730.09140.2173-0.00650.03310.2169-0.08210.221650.1453-33.2559-22.7506
143.8522.92061.33875.924-0.06470.80130.24250.16050.6869-0.14590.1305-0.306-1.35620.1613-0.2850.6741-0.01910.14960.1844-0.0680.32743.1512-19.9764-36.5048
153.61621.27621.64994.11680.96872.19780.2034-0.14340.3206-0.02020.0063-0.3385-0.95450.7298-0.09360.3778-0.17670.09320.3714-0.12170.297350.5754-26.7099-36.713
163.47210.8013-0.29382.2497-0.21813.1930.28060.161-0.0293-0.1227-0.18760.1742-0.1142-0.611-0.09750.2890.0392-0.02240.3414-0.08380.178132.3179-34.3221-46.8753
176.41243.4963.90672.14741.69814.1061-0.12560.1217-0.0208-0.32250.1327-0.0116-0.35180.2585-0.02250.36180.06030.02460.3915-0.05660.207234.3994-35.5216-60.3214
180.94040.3873-0.58371.2175-1.05651.09140.1343-0.3116-0.36850.28340.24260.4210.404-0.6623-0.05110.3739-0.37180.04460.97090.31990.296215.4031-41.599811.3362
192.27370.2553-0.64251.75210.38291.17760.16750.1117-0.19830.0594-0.28130.42910.1662-0.6561-0.10780.3384-0.3308-0.10430.63040.22590.503912.4449-43.8934-1.5123
201.17220.79030.65371.07340.08371.59570.2921-0.6048-0.3281-0.0673-0.02440.22120.393-0.5617-0.09050.2253-0.1243-0.04260.36360.10080.273120.4104-38.2709-1.2005
213.40580.48330.48630.97490.10311.16860.0871-0.112-0.3079-0.11530.01190.04750.2303-0.0703-0.10650.2178-0.011-0.04330.1570.02340.219133.123-39.077-10.9892
224.73632.53374.74413.97422.51154.8133-0.01960.4260.0091-0.37130.00850.2427-0.36260.0733-0.01750.22350.01970.00360.29260.03680.242121.1953-32.989-14.6908
237.5762-6.05910.015.7631-0.11420.19320.10910.05990.6907-0.0548-0.0598-0.5261-0.0418-0.0347-0.03360.2073-0.01070.03080.30060.03740.262228.2875-17.3549-3.5645
243.3807-2.57532.6345.1123-4.05124.73030.1342-0.1574-0.0867-0.20170.06040.17550.1625-0.2045-0.12910.1244-0.02660.0160.32820.02610.153320.7792-23.9974-2.0329
255.9935-1.4567-1.87242.31461.03712.1829-0.0301-0.3695-0.27120.22580.0793-0.0420.4596-0.0342-0.03060.2512-0.0231-0.07730.30170.09430.194541.3639-36.41269.9074
263.4242-1.15030.68761.79740.11042.55910.0698-0.62650.11830.10020.0428-0.1310.0138-0.0035-0.09910.1973-0.02440.00220.29090.05640.183637.3252-24.92498.7903
274.1255-2.6594.05922.6481-2.07924.2551-0.0502-0.4822-0.28210.35730.12060.2196-0.1691-0.63240.07050.2382-0.01280.0460.57920.01420.21525.4001-23.604616.7333
286.6969-3.13094.21592.9921-2.00023.9434-0.14640.1085-0.09520.04250.332-0.03380.1819-0.039-0.03660.39480.004-0.06020.42070.01140.241249.839-33.734528.3504
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 576 through 635 )A576 - 635
2X-RAY DIFFRACTION2chain 'A' and (resid 636 through 768 )A636 - 768
3X-RAY DIFFRACTION3chain 'A' and (resid 769 through 786 )A769 - 786
4X-RAY DIFFRACTION4chain 'A' and (resid 787 through 815 )A787 - 815
5X-RAY DIFFRACTION5chain 'A' and (resid 816 through 839 )A816 - 839
6X-RAY DIFFRACTION6chain 'A' and (resid 840 through 878 )A840 - 878
7X-RAY DIFFRACTION7chain 'A' and (resid 879 through 917 )A879 - 917
8X-RAY DIFFRACTION8chain 'B' and (resid 578 through 695 )B578 - 695
9X-RAY DIFFRACTION9chain 'B' and (resid 696 through 839 )B696 - 839
10X-RAY DIFFRACTION10chain 'B' and (resid 840 through 916 )B840 - 916
11X-RAY DIFFRACTION11chain 'C' and (resid 590 through 675 )C590 - 675
12X-RAY DIFFRACTION12chain 'C' and (resid 676 through 750 )C676 - 750
13X-RAY DIFFRACTION13chain 'C' and (resid 751 through 768 )C751 - 768
14X-RAY DIFFRACTION14chain 'C' and (resid 769 through 786 )C769 - 786
15X-RAY DIFFRACTION15chain 'C' and (resid 787 through 815 )C787 - 815
16X-RAY DIFFRACTION16chain 'C' and (resid 816 through 878 )C816 - 878
17X-RAY DIFFRACTION17chain 'C' and (resid 879 through 916 )C879 - 916
18X-RAY DIFFRACTION18chain 'D' and (resid 590 through 611 )D590 - 611
19X-RAY DIFFRACTION19chain 'D' and (resid 612 through 635 )D612 - 635
20X-RAY DIFFRACTION20chain 'D' and (resid 636 through 695 )D636 - 695
21X-RAY DIFFRACTION21chain 'D' and (resid 696 through 750 )D696 - 750
22X-RAY DIFFRACTION22chain 'D' and (resid 751 through 768 )D751 - 768
23X-RAY DIFFRACTION23chain 'D' and (resid 769 through 786 )D769 - 786
24X-RAY DIFFRACTION24chain 'D' and (resid 787 through 815 )D787 - 815
25X-RAY DIFFRACTION25chain 'D' and (resid 816 through 840 )D816 - 840
26X-RAY DIFFRACTION26chain 'D' and (resid 841 through 878 )D841 - 878
27X-RAY DIFFRACTION27chain 'D' and (resid 879 through 897 )D879 - 897
28X-RAY DIFFRACTION28chain 'D' and (resid 898 through 917 )D898 - 917

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