PDB-4klb: Crystal Structure of Cruzain in complex with the non-covalent inh...

ID or keywords:

Entry

Database: PDB / ID: 4klb

Title

Crystal Structure of Cruzain in complex with the non-covalent inhibitor Nequimed176

Components

Cruzipain

Keywords

HYDROLASE/HYDROLASE INHIBITOR / Hydrolase / Protease / Thiol protease / HYDROLASE-HYDROLASE INHIBITOR complex

Function / homology

Function and homology information

cruzipain / cysteine-type endopeptidase activity / proteolysis
Similarity search - Function

Biological species

Trypanosoma cruzi (eukaryote)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 2.62 Å

Authors

Fernandes, W.B. / Montanari, C.A. / Mckerrow, J.H.

Citation

Journal: Plos Negl Trop Dis / Year: 2013
Title: Non-peptidic Cruzain Inhibitors with Trypanocidal Activity Discovered by Virtual Screening and In Vitro Assay.
Authors: Wiggers, H.J. / Rocha, J.R. / Fernandes, W.B. / Sesti-Costa, R. / Carneiro, Z.A. / Cheleski, J. / da Silva, A.B. / Juliano, L. / Cezari, M.H. / Silva, J.S. / McKerrow, J.H. / Montanari, C.A.

History

Deposition	May 7, 2013	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 18, 2013	Provider: repository / Type: Initial release
Revision 1.1	Nov 15, 2017	Group: Advisory / Refinement description / Category: pdbx_unobs_or_zero_occ_atoms / software / Item: _software.classification
Revision 1.2	Sep 20, 2023	Group: Advisory / Data collection ...Advisory / 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 / pdbx_unobs_or_zero_occ_atoms / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.3	Oct 16, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4klb.cif.gz	396.4 KB	Display	PDBx/mmCIF format
PDB format	pdb4klb.ent.gz	329.8 KB	Display	PDB format
PDBx/mmJSON format	4klb.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/kl/4klb ftp://data.pdbj.org/pub/pdb/validation_reports/kl/4klb	HTTPS FTP

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Related structure data

Related structure data	3kkuS 4kno PDB Unreleased entry S: Starting model for refinement
Similar structure data	4w5c-5 4w5c-2 6o2x-2 1f29-3 1f2c-d 1f29-1 4w5b-1 4qh6-1 4pi3-2 1me4-d Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

3kkuS

4kno
PDB Unreleased entry

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#142 - Oct 2011 PDB Pioneers similarity (13)

Deposited unit

A: Cruzipain

B: Cruzipain

C: Cruzipain

D: Cruzipain

E: Cruzipain

hetero molecules

114 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Cruzipain

hetero molecules

defined by author&software
23 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Cruzipain

hetero molecules

defined by author&software
23 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: Cruzipain

hetero molecules

defined by author&software
23 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: Cruzipain

defined by author&software
22.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

E: Cruzipain

defined by author&software
22.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	138.720, 138.720, 163.580
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	96
Space group name H-M	P4₃2₁2

#1: Protein	Cruzipain / Cruzaine / Major cysteine proteinase Mass: 22715.133 Da / Num. of mol.: 5 / Fragment: CRUZAIN MATURE DOMAIN, UNP residues 123-337 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Trypanosoma cruzi (eukaryote) / Gene: Cruzipain, GenBank M84342.1 / Plasmid: pET21a / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)RIL / References: UniProt: P25779, cruzipain
#2: Chemical	ChemComp-1RV / 2-{[(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino}thiophene-3-carboxamide Mass: 283.330 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₉H₉N₅O₂S₂
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 109 / Source method: isolated from a natural source / Formula: H₂O
Has protein modification	Y

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 3.46 Å³/Da / Density % sol: 64.5 %
Crystal grow	Temperature: 290 K / Method: vapor diffusion, hanging drop / pH: 9 Details: 0.1M Bicine pH 9.0, 1.6M ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 290.0K

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Data collection

Diffraction	Mean temperature: 80 K
Diffraction source	Source: SYNCHROTRON / Site: ALS / Beamline: 8.3.1 / Wavelength: 1.11587 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jul 28, 2012
Radiation	Monochromator: Double flat crystal, Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.11587 Å / Relative weight: 1
Reflection	Resolution: 2.62→39.23 Å / Num. all: 48550 / Num. obs: 48282 / % possible obs: 99.5 % / Observed criterion σ(F): 5 / Observed criterion σ(I): 2.5 / B_iso Wilson estimate: 50.4 Å² / R_merge(I) obs: 0.026 / R_sym value: 0.037
Reflection shell	Resolution: 2.62→2.71 Å / R_merge(I) obs: 0.335 / Mean I/σ(I) obs: 2.1 / % possible all: 98.4

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
MOSFLM		data reduction
SCALA		data scaling
PHASER	2.5.3	phasing
PHENIX	1.8.2_1309	refinement
PDB_EXTRACT	3.11	data extraction
ELVES		refinement

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3KKU

3kku

Resolution: 2.62→39.226 Å / Occupancy max: 1 / Occupancy min: 0 / FOM work R set: 0.7997 / SU ML: 0.37 / σ(F): 1.34 / Phase error: 26.19 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2389	1954	4.05 %	RAMDOM
R_work	0.1899	-	-	-
all	0.1919	48550	-	-
obs	0.1919	48258	99.45 %	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso max: 144.79 Å² / B_iso mean: 33.8321 Å² / B_iso min: 2.93 Å²

Refinement step

Cycle: LAST / Resolution: 2.62→39.226 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7960	0	54	109	8123

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	8227
X-RAY DIFFRACTION	f_angle_d	1.076	11235
X-RAY DIFFRACTION	f_chiral_restr	0.047	1235
X-RAY DIFFRACTION	f_plane_restr	0.006	1462
X-RAY DIFFRACTION	f_dihedral_angle_d	13.885	2750

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 14

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2.62-2.6855	0.3781	131	0.2979	3197	3328	98
2.6855-2.7581	0.3305	134	0.2676	3201	3335	98
2.7581-2.8393	0.2969	125	0.2411	3242	3367	99
2.8393-2.9309	0.2855	136	0.2334	3265	3401	99
2.9309-3.0356	0.2597	149	0.2303	3242	3391	99
3.0356-3.1571	0.328	138	0.2252	3297	3435	100
3.1571-3.3007	0.2583	151	0.2103	3262	3413	100
3.3007-3.4746	0.2623	140	0.1876	3294	3434	100
3.4746-3.6922	0.2327	150	0.171	3310	3460	100
3.6922-3.977	0.2218	132	0.1643	3332	3464	100
3.977-4.3768	0.201	130	0.165	3346	3476	100
4.3768-5.009	0.2023	143	0.15	3348	3491	100
5.009-6.3065	0.217	153	0.1831	3398	3551	100
6.3065-39.2303	0.2196	142	0.1969	3570	3712	100

Refinement TLS params.

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

ID	L11 (°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)
1	0.0258	-0.0199	0.01	0.0609	0.0208	0.0391	-0.125	-0.0514	-0.218	0.097	0.1131	0.2228	0.0452	-0.0414	0.037	-0.0241	0.0584	0.1021	0.2085	-0.0884	0.0707	30.9196	-13.8497	10.6094
2	0.0181	-0.0023	-0.002	0.0118	0.0004	0.0019	-0.0246	0.0056	0.0532	0.1011	0.0084	-0.0808	-0.0378	-0.0364	-0.0022	0.12	0.0627	-0.0817	0.0648	-0.0226	0.1365	39.602	-1.406	13.1025
3	0.0076	0.0091	0.0033	0.0289	0.0183	0.0269	-0.03	-0.0796	-0.0694	0.0669	0.0597	-0.0169	0.0467	0.0241	0.0212	0.0739	0.0285	0.0302	0.1871	-0.0146	0.1317	42.5353	-14.4854	14.3942
4	0.0195	0.0358	-0.0091	0.0789	-0.0108	0.0136	-0.0327	-0.0173	-0.0127	-0.0063	0.0382	-0.0432	-0.0006	0.0182	0.0043	0.2135	0.0124	-0.0683	0.3613	0.0318	0.047	46.9589	-12.6261	19.9725
5	0.0104	-0.0116	-0.0013	0.0176	-0.0224	0.0176	-0.0063	0.0014	0.0151	-0.0099	-0.0412	0.0448	-0.0433	-0.0773	-0.0285	-0.0227	0.0497	-0.0515	0.1907	-0.1188	0.196	26.7133	-4.1402	2.1177
6	0.0146	-0.0065	0.0162	0.0023	-0.0048	0.0172	0.0303	-0.0708	-0.0029	0.0755	0.012	0.1135	0.0289	-0.064	0.0053	0.1197	0.0255	0.0439	0.1414	0.0125	0.0922	19.7989	-6.7497	19.3477
7	0.0079	-0.0014	0.001	0.0227	0.0155	0.0076	0.0019	-0.0385	-0.0238	0.0267	0.0385	0.0122	-0.0302	0.0136	0.0339	0.1498	0.1207	0.2023	0.2656	-0.1287	0.3069	15.9086	-0.8873	20.4795
8	0.0251	0.014	0.0013	0.0141	0.021	0.0513	-0.0861	-0.0396	-0.0665	0.0808	-0.0702	0.0984	0.0658	-0.0306	-0.0909	-0.2295	0.2084	0.2284	0.0446	-0.1662	0.1322	17.0567	-10.1455	14.5051
9	0.0057	0.0009	0.0049	0.0127	-0.0105	0.0138	0.0106	0.0097	-0.0187	-0.0068	-0.0166	-0.0272	0.0138	0.0148	-0.0086	0.0554	0.0933	0.0985	0.0778	-0.134	0.2157	27.4099	-2.0243	6.1879
10	0.0536	-0.0096	0.0216	0.0115	0.0216	0.0178	0.0371	0.0061	-0.0157	-0.0849	0.1298	-0.0894	-0.0905	0.2534	0.1461	-0.1643	0.2019	0.272	0.1299	-0.2864	-0.172	23.6655	5.8949	-15.6917
11	0.0159	0.0056	-0.0047	0.014	-0.011	0.012	0.0311	-0.0049	0.0129	0.0085	0.0293	-0.004	-0.0224	0.0901	0.0294	0.0293	-0.1109	-0.0357	0.2455	-0.1594	0.181	30.8434	5.9683	-7.9529
12	0.077	-0.0436	0.0234	0.0931	0.0478	0.1237	0.0652	0.1193	0.1297	-0.2313	-0.0147	-0.0543	-0.2025	0.2122	0.0407	-0.1052	0.0679	0.1247	0.1401	-0.0854	-0.118	19.4076	7.4206	-24.5335
13	0.0429	-0.0322	-0.0963	0.0307	0.061	0.2249	0.1151	0.0399	0.0272	-0.0717	0.02	-0.0254	-0.0925	0.0769	0.1272	0.0485	-0.0278	-0.0771	0.1328	-0.2865	-0.0977	18.3033	10.9982	-26.4611
14	0.1479	-0.0345	-0.0268	0.049	-0.0468	0.088	0.0033	0.0861	0.033	-0.0301	0.0609	0.0112	0.04	-0.0586	0.0232	0.1138	0.1095	0.02	0.2425	-0.0514	0.1019	59.9457	-15.3055	-9.4914
15	0.0242	0.031	-0.0362	0.0425	-0.0326	0.0594	0.0733	0.0038	0.1686	-0.0102	0.0227	0.0345	-0.0284	0.0901	0.015	-0.1512	0.3284	0.134	0.0081	-0.1954	0.0802	64.6575	-12.0824	-0.2121
16	0.002	-0.0009	-0.0014	0.0043	-0.0034	0.008	0.0051	-0.0275	-0.0013	0.0176	-0.0014	0.0389	0.0178	0.0015	0.0121	0.2213	0.2129	0.073	0.1671	-0.0868	0.1251	64.8951	-20.9207	9.0535
17	0.0218	-0.0036	0.0014	0.0042	0.0034	0.0075	-0.0015	0.0291	-0.008	-0.0279	-0.01	-0.0606	0.0362	0.0557	0.004	0.1983	0.0799	0.1302	0.176	-0.1248	0.1896	72.4294	-12.1307	3.751
18	0.0181	-0.0126	0.0188	0.0229	0.0043	0.0509	-0.0039	-0.0261	0.0237	0.0243	-0.0171	-0.0424	-0.0589	0.0327	-0.0155	0.18	0.2016	-0.0356	0.3308	-0.1519	0.3004	78.669	-15.5665	5.5548
19	0.0408	0.0318	0.0254	0.1487	-0.0714	0.1827	0.0617	0.0494	0.0522	-0.0159	0.1036	0.0154	0.0182	-0.0801	0.0574	0.0536	0.0221	0.0538	0.2151	-0.0582	0.1435	50.576	-15.3631	1.6945
20	0.0017	-0.0007	-0.0031	0.0069	-0.0022	-0.0007	0.0857	0.1019	-0.0411	-0.0722	0.0001	-0.0236	0.0286	0.0544	0.0302	0.1206	0.2216	0.0889	0.105	-0.1255	0.0222	58.8897	-27.5398	-9.8209
21	0.0565	-0.0476	-0.0058	0.0643	-0.0112	0.039	0.0346	0.1376	-0.1322	-0.0665	0.0181	0.0142	0.1291	-0.0268	0.0798	0.2001	-0.0507	0.0619	0.3566	-0.2823	0.0795	52.5725	-25.4487	-10.8726
22	0.0013	-0.001	-0.0003	0	0.0004	0.0006	0.0093	0.0021	-0.0009	-0.017	0.0301	-0.0221	-0.0028	0.0003	0.0111	0.3761	0.0548	0.087	0.405	-0.1226	0.1007	65.4199	-22.7085	-14.9851
23	0.0024	0.0035	0.0008	0.004	0.0031	0.0005	-0.0205	0.0288	-0.027	-0.0224	-0.0269	0.0457	0.0155	-0.0309	-0.0175	0.218	-0.0044	0.0406	0.2668	-0.3237	0.2582	51.6137	-26.708	-11.0322
24	0.0176	0.0053	0.0007	0.0064	0	0.0069	-0.016	-0.0157	0.0558	0.0071	-0.0228	-0.0034	-0.0079	0.0113	-0.0283	0.0718	0.0965	0.2049	0.0294	-0.0263	0.2649	52.9849	-19.4083	2.4177
25	0.0956	0.0219	-0.0576	0.0318	0.0065	0.0414	-0.0342	0.0928	0.0543	0.0577	0.0463	0.0412	0.1583	-0.0246	-0.0024	0.2545	0.048	-0.0769	0.1218	0.0053	0.1048	3.4759	-19.0478	-27.711
26	0.0053	0.0005	-0.0009	0.0127	-0.0047	0.0045	0.0319	-0.0598	-0.0267	-0.0035	0.0016	0.046	0.0595	0.0097	-0.0014	0.5837	-0.0042	-0.0143	0.3369	0.0896	0.1117	5.1732	-18.4339	-12.4538
27	0.0111	0.0051	-0.0006	0.0082	-0.0079	0.0091	-0.0069	-0.0118	-0.0026	-0.0148	-0.0336	-0.0345	-0.0175	0.027	-0.0018	0.3131	0.2367	-0.1218	0.1067	0.0078	0.1256	14.229	-16.9455	-22.3468
28	-0.0008	0.0062	0.0054	0.0311	0.0002	0.0416	0.0462	-0.0631	-0.0053	0.0755	0.0133	-0.0842	0.1298	0.0575	-0	0.2115	0.0698	0.0256	0.2389	-0.0071	0.1677	0.8789	-16.185	-21.05
29	0.0086	-0.0173	0.0204	0.0436	-0.0299	0.0462	0.0741	-0.0024	-0.0872	-0.0118	0.0406	0.0387	0.0762	-0.0208	0.0278	0.3506	-0.0613	-0.0125	0.0701	0.103	0.1486	-4.5658	-32.4323	-25.1936
30	0.0172	0.0167	0.0049	0.0131	-0.0019	0.0044	-0.0243	-0.0002	-0.0188	0.0433	-0.0455	0.0488	0.0911	-0.0855	-0.0404	0.336	-0.2125	-0.0311	0.0846	0.1293	0.2354	-10.1397	-29.5513	-27.6543
31	0.0023	-0.0004	-0.0011	0.0007	-0.0015	0.0031	0.0174	0.0111	-0.0114	0.0083	0.0009	-0.0493	0.0152	-0.0185	0	0.4752	0.086	-0.0255	0.2966	0.0204	0.2657	2.5343	-33.0479	-31.9289
32	0.0452	0.0141	-0.0341	0.1116	0.0055	0.0234	0.0439	-0.0514	-0.0092	0.0072	0.0306	0.0124	0.0643	-0.0335	0.0112	0.4257	-0.0841	0.0412	0.2147	0.0681	0.1514	-9.4195	-24.8702	-23.9039
33	0.0049	0.0029	0.0018	0.0024	-0.0033	0.0076	-0.0084	0.0247	-0.0214	-0.0063	0.027	0.0132	0.0087	-0.0274	0.0223	0.1851	-0.0492	0.2337	0.1319	-0.0343	0.3194	62.0985	-8.385	-20.1507
34	0.0585	-0.0284	0.0298	0.066	0.026	0.0543	0.0902	-0.0811	0.0753	0.0669	0.0902	-0.0113	-0.111	0.0818	0.0792	0.3985	0.0435	0.2485	0.1274	-0.0467	0.1779	63.6306	7.5444	-16.7113
35	0.0003	-0.0019	0.0021	0.0105	-0.0131	0.0123	0.0017	0.0449	0.0074	-0.0285	0.0085	0.0085	-0.0516	-0.0153	-0.0053	0.4831	0.0546	0.2943	0.1363	0.2146	0.3385	66.6938	16.4102	-24.4896
36	-0.0007	-0.0004	-0.0023	0.0066	0.0025	0.0022	-0.031	-0.0222	-0.0011	0.0135	0.0221	-0.0132	-0.0466	-0.0267	-0	0.4851	-0.0264	0.2342	0.312	-0.1697	0.35	66.4471	13.8335	-12.0025
37	0.0082	0.0025	0.0085	0.0048	-0.0007	0.0239	-0.0236	-0.0984	0.0797	0.0941	-0.0842	-0.021	-0.0887	0.0749	-0.0023	0.3585	0.0458	0.1232	0.2186	-0.0388	0.3803	67.8222	14.1082	-16.2861
38	0.0807	-0.0236	-0.0781	0.0359	0.0077	0.0937	0.0863	0.1311	-0.0085	-0.0383	0.0843	0.1171	-0.1159	-0.229	0.0574	-0.0966	0.0717	0.4359	0.1529	0.1151	-0.0338	55.921	-1.8386	-30.5502
39	0.0304	-0.0048	0.0206	0.0035	-0.0037	0.014	0.0498	-0.0271	0.0324	0.0149	0.0477	0.0162	-0.0081	-0.02	0.0497	0.1514	0.1157	0.1483	0.3796	0.0395	0.3202	50.6068	-1.2834	-23.8242
40	0.0442	0.0136	0.0439	0.0077	0.0063	0.0438	0.0337	0.0385	0.0262	0.0042	0.0671	-0.0528	-0.0488	-0.0256	0.0134	0.172	0.0777	0.138	0.2534	0.0591	0.2286	63.1344	3.1804	-31.7508

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1 through 56 )	A
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 57 through 78 )	A
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 79 through 94 )	A
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 95 through 107 )	A
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 108 through 132 )	A
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 133 through 149 )	A
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 150 through 161 )	A
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 162 through 204 )	A
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 205 through 215 )	A
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 1 through 77 )	B
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 78 through 94 )	B
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 95 through 181 )	B
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 182 through 215 )	B
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 1 through 24 )	C
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 25 through 56 )	C
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 57 through 77 )	C
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 78 through 94 )	C
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 95 through 107 )	C
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 108 through 132 )	C
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 133 through 149 )	C
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 150 through 181 )	C
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 182 through 192 )	C
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 193 through 204 )	C
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 205 through 215 )	C
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 1 through 56 )	D
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 57 through 78 )	D
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 79 through 94 )	D
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 95 through 132 )	D
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 133 through 149 )	D
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 150 through 181 )	D
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 182 through 192 )	D
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 193 through 215 )	D
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 1 through 16 )	E
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 17 through 56 )	E
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 57 through 77 )	E
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 78 through 94 )	E
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 95 through 118 )	E
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 119 through 181 )	E
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 182 through 201 )	E
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 202 through 215 )	E

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