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4dz3

Crystal structure of a Peptidyl-prolyl cis-trans isomerase with surface mutation M61H from Burkholderia pseudomallei complexed with FK506

Method: X-RAY DIFFRACTION Dmax: 69.9 Å Quality: GOOD
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1. Protein Identity and Related Structures Protein Identity & Related Structures

Peptidyl-prolyl cis-trans isomerase

Burkholderia pseudomallei

UniProt Q3JK38

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Protein homooligomer Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain A； UniProt 2–113 Chain B； UniProt 2–113 Mutation：M61H FK5 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN × 2 CA CALCIUM ION × 2 EDO 1,2-ETHANEDIOL × 6 ACT ACETATE ION × 5 X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 6.5；290 K；Internal tracking number 226597. JCSG well D10. 0.1M Cacodylate pH 6.5, 200mM Calcium Acetate, 30.0% w/v PEG400, 20% Ethylene Glycol Cryo. BupsA.00130.a.D227 PD00193 25.2mg/ml., vapor diffusion, sitting drop, temperature 290K Resolution 2.00 Å R-free 0.219

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB Difference from Current Entry 4DZ3 Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
2L2S Solution structure of peptidyl-prolyl cis-trans isomerase from Burkholderia pseudomallei complexed with 1-{[(4-methylphenyl)thio]acetyl}piperidine Deposited 2010-08-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–113（113 aa）
Not recorded L2S 1-{[(4-methylphenyl)sulfanyl]acetyl}piperidine × 1 SOLUTION NMR
NMR measurement conditions pH 7；298 K；Ionic strength (raw mmCIF value) 100；Pressure 1
NMR sample composition 0.6-1.5 mM [U-99% 13C; U-99% 15N] isomerase, 95% H2O/5% D2O | 95% H2O/5% D2O
NMR sample composition 0.6-1.5 mM [U-99% 13C; U-99% 15N] isomerase, 100% D2O | 100% D2O
Resolution not provided
3UF8 Crystal structure of a SMT fusion Peptidyl-prolyl cis-trans isomerase with a G95A surface mutation from Burkholderia pseudomallei complexed with FK506 Deposited 2011-10-31 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–113（112 aa） Fragment：Q12306 residues 13-98, Q3JK38 residues 2-113
Mutation：G95A FK5 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；290 K；Internal tracking number 226425. JCSG well A8. 0.2M Ammonium Formate, 20.0% w/v PEG3500, PEG400 Cryo. BupsA.00130.a.D242 PD00198 21.4mg/ml, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 290K
Resolution 1.50 Å R-free 0.183
3UQA Crystal structure of a SMT fusion Peptidyl-prolyl cis-trans isomerase with surface mutation A54E from Burkholderia pseudomallei complexed with FK506 Deposited 2011-11-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–113（112 aa） Fragment：Q12306 residues 13-98, Q3JK38 residues 2-113
Mutation：A54E FK5 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN × 1 PEG DI(HYDROXYETHYL)ETHER × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；290 K；Internal tracking number 226422. JCSG well A9. 0.2M Ammonium Chloride, 20.0% w/v PEG3500, 30% PEG400 Cryo. BupsA.00130.a.D220 PD00197 19.3mg/ml., pH 7.00, vapor diffusion, sitting drop, temperature 290K
Resolution 1.55 Å R-free 0.193
3UQB Crystal structure of a SMT Fusion PEPTIDYL-PROLYL CIS-TRANS ISOMERASE with surface mutation D44G from Burkholderia pseudomallei complexed with FK506 Deposited 2011-11-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–113（112 aa） Fragment：Q12306 residues 13-98, Q3JK38 residues 2-113
Mutation：D44G FK5 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9；290 K；Internal tracking number 226421. PACT well B6. 0.1M MIB Buffer pH 9.0, 25.0% w/v PEG1500, 30% PEG400 Cryo. BUPSA.00130.A.D214 PD00190/6 23.7mg/ml, vapor diffusion, sitting drop, temperature 290K, VAPOR DIFFUSION, SITTING DROP
Resolution 1.90 Å R-free 0.228
3VAW Crystal structure of a smt fusion peptidyl-prolyl cis-trans isomerase with surface mutation v3i from burkholderia pseudomallei complexed with fk506 Deposited 2011-12-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–113（112 aa） Fragment：Q12306 RESIDUES 13-99, Q3JK38 RESIDUES 2-113
Mutation：V3I,V3I FK5 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；290 K；Internal tracking number 226593. PACT well H3. 0.2M Sodium Iodide, 0.1M Bis-Tris Propane, pH 8.5, 20.0% w/v PEG3350, 30% PEG400 Cryo. BupsA.00130.a.D24 PD00194 19.6mg/ml., vapor diffusion, sitting drop, temperature 290K
Resolution 1.55 Å R-free 0.194
4DZ2 Crystal structure of a Peptidyl-prolyl cis-trans isomerase with surface mutation R92G from Burkholderia pseudomallei complexed with FK506 Deposited 2012-02-29 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–113（112 aa）
Mutation：R92G FK5 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN × 2 CA CALCIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；290 K；Internal tracking number 224744. JCSG well D10. 0.1M Cacodylate pH 6.5, 200mM Calcium Acetate, 30.0% w/v PEG400, 20% Ethylene Glycol Cryo. BupsA.00130.a.D239 PD00214 21.8mg/ml, vapor diffusion, sitting drop, temperature 290K, VAPOR DIFFUSION, SITTING DROP
Resolution 2.00 Å R-free 0.247
4DZ2 Crystal structure of a Peptidyl-prolyl cis-trans isomerase with surface mutation R92G from Burkholderia pseudomallei complexed with FK506 Deposited 2012-02-29 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain B 2–113（112 aa）
Mutation：R92G FK5 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN × 2 CA CALCIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；290 K；Internal tracking number 224744. JCSG well D10. 0.1M Cacodylate pH 6.5, 200mM Calcium Acetate, 30.0% w/v PEG400, 20% Ethylene Glycol Cryo. BupsA.00130.a.D239 PD00214 21.8mg/ml, vapor diffusion, sitting drop, temperature 290K, VAPOR DIFFUSION, SITTING DROP
Resolution 2.00 Å R-free 0.247
4DZ2 Crystal structure of a Peptidyl-prolyl cis-trans isomerase with surface mutation R92G from Burkholderia pseudomallei complexed with FK506 Deposited 2012-02-29 Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 2–113（112 aa）
Chain B 2–113（112 aa）
Mutation：R92G Mutation：R92G FK5 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN × 4 CA CALCIUM ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；290 K；Internal tracking number 224744. JCSG well D10. 0.1M Cacodylate pH 6.5, 200mM Calcium Acetate, 30.0% w/v PEG400, 20% Ethylene Glycol Cryo. BupsA.00130.a.D239 PD00214 21.8mg/ml, vapor diffusion, sitting drop, temperature 290K, VAPOR DIFFUSION, SITTING DROP
Resolution 2.00 Å R-free 0.247
4FN2 Crystal structure of a SMT fusion Peptidyl-prolyl cis-trans isomerase with surface mutation D44G from Burkholderia pseudomallei complexed with CJ37 Deposited 2012-06-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–113（112 aa） Fragment：Q12306 residues 13-98, Q3JK38 residues 2-113
Mutation：D44G 854 ethyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；295 K；Internal tracking number 233926b1. Puck VKT6-6, Morpheus well B1. 10% PEG 20,000, 20% PEG MME550, 0.03M Halides (NaF, NaBr, NaI), 0.1M MES/Imidazole pH 6.5, Direct Cryo. BupsA.00130.a.D214, 20.00 mg/ml, CJ37 (EBSI2854), vapor diffusion, sitting drop, temperature 295K
Resolution 1.95 Å R-free 0.224
4FN2 Crystal structure of a SMT fusion Peptidyl-prolyl cis-trans isomerase with surface mutation D44G from Burkholderia pseudomallei complexed with CJ37 Deposited 2012-06-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–113（112 aa） Fragment：Q12306 residues 13-98, Q3JK38 residues 2-113
Mutation：D44G 854 ethyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；295 K；Internal tracking number 233926b1. Puck VKT6-6, Morpheus well B1. 10% PEG 20,000, 20% PEG MME550, 0.03M Halides (NaF, NaBr, NaI), 0.1M MES/Imidazole pH 6.5, Direct Cryo. BupsA.00130.a.D214, 20.00 mg/ml, CJ37 (EBSI2854), vapor diffusion, sitting drop, temperature 295K
Resolution 1.95 Å R-free 0.224
4G50 Crystal structure of a SMT fusion Peptidyl-prolyl cis-trans isomerase with surface mutation D44G from Burkholderia pseudomallei complexed with CJ168 Deposited 2012-07-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–113（112 aa） Fragment：Q12306 residues 13-98, Q3JK38 residues 2-113
Mutation：D44G 861 3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate × 1 FMT FORMIC ACID × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；295 K；Internal tracking number 233897a9. Puck VKT6-9, JCSG_A8 optimization. 50mM Ammonium formate, 24.55% PEG 3,350, 10% ethylene glycol. BupsA.00130.a.D214, 20.00 mg/ml, CJ168 (EBSI2861), pH 7.5, vapor diffusion, sitting drop, temperature 295K
Resolution 1.75 Å R-free 0.219
4G50 Crystal structure of a SMT fusion Peptidyl-prolyl cis-trans isomerase with surface mutation D44G from Burkholderia pseudomallei complexed with CJ168 Deposited 2012-07-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–113（112 aa） Fragment：Q12306 residues 13-98, Q3JK38 residues 2-113
Mutation：D44G 861 3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate × 1 FMT FORMIC ACID × 2 EDO 1,2-ETHANEDIOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；295 K；Internal tracking number 233897a9. Puck VKT6-9, JCSG_A8 optimization. 50mM Ammonium formate, 24.55% PEG 3,350, 10% ethylene glycol. BupsA.00130.a.D214, 20.00 mg/ml, CJ168 (EBSI2861), pH 7.5, vapor diffusion, sitting drop, temperature 295K
Resolution 1.75 Å R-free 0.219
4GGQ Crystal structure of a SMT fusion Peptidyl-prolyl cis-trans isomerase from Burkholderia pseudomallei complexed with CJ40 Deposited 2012-08-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain C 2–113（112 aa） Fragment：Q12306 residues 13-98, Q3JK38 residues 2-113
Not recorded CA CALCIUM ION × 1 861 3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；295 K；Internal tracking number 235051a1. Puck IBH5-4, Morpheus well A1. 10% PEG 20,000, 20% PEG MME550, 0.03M Divalent Catios (MgCl2, CaCl2), 0.1M MES/Imidazole pH 6.5, Direct Cryo. BupsA.00130.a.D21, 20.00 mg/ml, CJ40 (EBSI2855), vapor diffusion, sitting drop, temperature 295K
Resolution 1.95 Å R-free 0.220
4GGQ Crystal structure of a SMT fusion Peptidyl-prolyl cis-trans isomerase from Burkholderia pseudomallei complexed with CJ40 Deposited 2012-08-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–113（112 aa） Fragment：Q12306 residues 13-98, Q3JK38 residues 2-113
Not recorded CA CALCIUM ION × 1 861 3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate × 1 PEG DI(HYDROXYETHYL)ETHER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；295 K；Internal tracking number 235051a1. Puck IBH5-4, Morpheus well A1. 10% PEG 20,000, 20% PEG MME550, 0.03M Divalent Catios (MgCl2, CaCl2), 0.1M MES/Imidazole pH 6.5, Direct Cryo. BupsA.00130.a.D21, 20.00 mg/ml, CJ40 (EBSI2855), vapor diffusion, sitting drop, temperature 295K
Resolution 1.95 Å R-free 0.220
4GGQ Crystal structure of a SMT fusion Peptidyl-prolyl cis-trans isomerase from Burkholderia pseudomallei complexed with CJ40 Deposited 2012-08-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–113（112 aa） Fragment：Q12306 residues 13-98, Q3JK38 residues 2-113
Not recorded 861 3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；295 K；Internal tracking number 235051a1. Puck IBH5-4, Morpheus well A1. 10% PEG 20,000, 20% PEG MME550, 0.03M Divalent Catios (MgCl2, CaCl2), 0.1M MES/Imidazole pH 6.5, Direct Cryo. BupsA.00130.a.D21, 20.00 mg/ml, CJ40 (EBSI2855), vapor diffusion, sitting drop, temperature 295K
Resolution 1.95 Å R-free 0.220
4GGQ Crystal structure of a SMT fusion Peptidyl-prolyl cis-trans isomerase from Burkholderia pseudomallei complexed with CJ40 Deposited 2012-08-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain D 2–113（112 aa） Fragment：Q12306 residues 13-98, Q3JK38 residues 2-113
Not recorded 861 3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；295 K；Internal tracking number 235051a1. Puck IBH5-4, Morpheus well A1. 10% PEG 20,000, 20% PEG MME550, 0.03M Divalent Catios (MgCl2, CaCl2), 0.1M MES/Imidazole pH 6.5, Direct Cryo. BupsA.00130.a.D21, 20.00 mg/ml, CJ40 (EBSI2855), vapor diffusion, sitting drop, temperature 295K
Resolution 1.95 Å R-free 0.220
4GIV Crystal structure of a SMT fusion Peptidyl-prolyl cis-trans isomerase with surface mutation D44G from Burkholderia pseudomallei complexed with CJ183 Deposited 2012-08-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–113（112 aa） Fragment：Q12306 residues 13-98, Q3JK38 residues 2-113
Mutation：D44G 4GI 3-(pyridin-3-yl)propyl (2S)-1-[(3-nitrophenyl)sulfonyl]piperidine-2-carboxylate × 1 FMT FORMIC ACID × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；295 K；Internal tracking number 232625a12. Puck IBH5-9, JCSG_A8 optimization screen. 50mM Ammonium Formate, 30% PEG3,350, 25% ethylene glycol cryo-protected. BupsA.00130.a.D214, 20.00 mg/ml, CJ183 (EBSI2864), pH 7.5, vapor diffusion, sitting drop, temperature 295K
Resolution 2.45 Å R-free 0.262
4GIV Crystal structure of a SMT fusion Peptidyl-prolyl cis-trans isomerase with surface mutation D44G from Burkholderia pseudomallei complexed with CJ183 Deposited 2012-08-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–113（112 aa） Fragment：Q12306 residues 13-98, Q3JK38 residues 2-113
Mutation：D44G 4GI 3-(pyridin-3-yl)propyl (2S)-1-[(3-nitrophenyl)sulfonyl]piperidine-2-carboxylate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；295 K；Internal tracking number 232625a12. Puck IBH5-9, JCSG_A8 optimization screen. 50mM Ammonium Formate, 30% PEG3,350, 25% ethylene glycol cryo-protected. BupsA.00130.a.D214, 20.00 mg/ml, CJ183 (EBSI2864), pH 7.5, vapor diffusion, sitting drop, temperature 295K
Resolution 2.45 Å R-free 0.262
5KLX Crystal Structure of SMT Fusion Peptidyl-Prolyl Cis-Trans Isomerase from Burkholderia Pseudomallei Complexed with SF110 Deposited 2016-06-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–113（112 aa） Fragment：UNP Q12306 residues 13-98,UNP Q3JK38 residues 2-113
Not recorded 6UO 2-[(2~{S})-1-(phenylmethyl)sulfonylpiperidin-2-yl]carbonyloxyethyl pyridine-3-carboxylate × 1 MG MAGNESIUM ION × 1 IMD IMIDAZOLE × 1 PEG DI(HYDROXYETHYL)ETHER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；289 K；BUPSA.00130.A.D21 (CID4597, SMT TAG ON, BATCH 1264062) AT 10.37MG/ML (IN 25MM TRIS, PH8.0, 200MM NACL, 1% GLYCEROL, 1MM TCEP BUFFER) WAS INCUBATED WITH 2MM SF110_S (BSI5665). CRYSTALS WERE PRODUCED BY SITTING DROP VAPOR IFFUSION WITH AN EQUAL VOLUME COMBINATION OF THE PROTEIN/LIGAND COMPLEX AND A SOLUTION CONTAINING 10% W/V PEG20,000, 20% V/V PEG MME 550, 0.03M MGCL2, 0.03M CACL2, 0.1M MES/IMIDAZOLE, PH6.5 (MORPHEUS A1). CRYSTAL TRACKING ID 273103A1, RVA0-10, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 289K
Resolution 2.45 Å R-free 0.256
5KLX Crystal Structure of SMT Fusion Peptidyl-Prolyl Cis-Trans Isomerase from Burkholderia Pseudomallei Complexed with SF110 Deposited 2016-06-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–113（112 aa） Fragment：UNP Q12306 residues 13-98,UNP Q3JK38 residues 2-113
Not recorded 6UO 2-[(2~{S})-1-(phenylmethyl)sulfonylpiperidin-2-yl]carbonyloxyethyl pyridine-3-carboxylate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；289 K；BUPSA.00130.A.D21 (CID4597, SMT TAG ON, BATCH 1264062) AT 10.37MG/ML (IN 25MM TRIS, PH8.0, 200MM NACL, 1% GLYCEROL, 1MM TCEP BUFFER) WAS INCUBATED WITH 2MM SF110_S (BSI5665). CRYSTALS WERE PRODUCED BY SITTING DROP VAPOR IFFUSION WITH AN EQUAL VOLUME COMBINATION OF THE PROTEIN/LIGAND COMPLEX AND A SOLUTION CONTAINING 10% W/V PEG20,000, 20% V/V PEG MME 550, 0.03M MGCL2, 0.03M CACL2, 0.1M MES/IMIDAZOLE, PH6.5 (MORPHEUS A1). CRYSTAL TRACKING ID 273103A1, RVA0-10, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 289K
Resolution 2.45 Å R-free 0.256
5KLX Crystal Structure of SMT Fusion Peptidyl-Prolyl Cis-Trans Isomerase from Burkholderia Pseudomallei Complexed with SF110 Deposited 2016-06-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain C 2–113（112 aa） Fragment：UNP Q12306 residues 13-98,UNP Q3JK38 residues 2-113
Not recorded 6UO 2-[(2~{S})-1-(phenylmethyl)sulfonylpiperidin-2-yl]carbonyloxyethyl pyridine-3-carboxylate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；289 K；BUPSA.00130.A.D21 (CID4597, SMT TAG ON, BATCH 1264062) AT 10.37MG/ML (IN 25MM TRIS, PH8.0, 200MM NACL, 1% GLYCEROL, 1MM TCEP BUFFER) WAS INCUBATED WITH 2MM SF110_S (BSI5665). CRYSTALS WERE PRODUCED BY SITTING DROP VAPOR IFFUSION WITH AN EQUAL VOLUME COMBINATION OF THE PROTEIN/LIGAND COMPLEX AND A SOLUTION CONTAINING 10% W/V PEG20,000, 20% V/V PEG MME 550, 0.03M MGCL2, 0.03M CACL2, 0.1M MES/IMIDAZOLE, PH6.5 (MORPHEUS A1). CRYSTAL TRACKING ID 273103A1, RVA0-10, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 289K
Resolution 2.45 Å R-free 0.256
5KLX Crystal Structure of SMT Fusion Peptidyl-Prolyl Cis-Trans Isomerase from Burkholderia Pseudomallei Complexed with SF110 Deposited 2016-06-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain D 2–113（112 aa） Fragment：UNP Q12306 residues 13-98,UNP Q3JK38 residues 2-113
Not recorded 6UO 2-[(2~{S})-1-(phenylmethyl)sulfonylpiperidin-2-yl]carbonyloxyethyl pyridine-3-carboxylate × 1 MG MAGNESIUM ION × 1 IMD IMIDAZOLE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；289 K；BUPSA.00130.A.D21 (CID4597, SMT TAG ON, BATCH 1264062) AT 10.37MG/ML (IN 25MM TRIS, PH8.0, 200MM NACL, 1% GLYCEROL, 1MM TCEP BUFFER) WAS INCUBATED WITH 2MM SF110_S (BSI5665). CRYSTALS WERE PRODUCED BY SITTING DROP VAPOR IFFUSION WITH AN EQUAL VOLUME COMBINATION OF THE PROTEIN/LIGAND COMPLEX AND A SOLUTION CONTAINING 10% W/V PEG20,000, 20% V/V PEG MME 550, 0.03M MGCL2, 0.03M CACL2, 0.1M MES/IMIDAZOLE, PH6.5 (MORPHEUS A1). CRYSTAL TRACKING ID 273103A1, RVA0-10, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 289K
Resolution 2.45 Å R-free 0.256
6O49 CRYSTAL STRUCTURE OF SMT FUSION PEPTIDYL-PROLYL CIS-TRANS ISOMERASE FROM BURKHOLDERIA PSEUDOMALLEI COMPLEXED WITH SF339 Deposited 2019-02-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–113（112 aa）
Not recorded LL7 (2~{S})-~{N}-[3-oxidanylidene-3-[(3,4,5-trimethoxyphenyl)amino]propyl]-1-(phenylmethyl)sulfonyl-piperidine-2-carboxamide × 1 CA CALCIUM ION × 1 EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；289 K；BupsA.00130.a.D21 (CID4597, SMT tag on, Batch 1264062) at 10.37mg/ml (in 25mM Tris, pH8.0, 200mM NaCl, 1% glycerol, 1mM TCEP buffer) was incubated with 2mM SF339_S (BSI5671). Crystals were produced by sitting drop vapor diffusion with an equal volume combination of the protein/ligand complex and a solution containing 100 mM MES pH 6.0, 200 mM Calcium chloride dehydrate, 20% PEG6000 (PACT B11). Crystal Tracking ID 297348b11, izs6-2
Resolution 1.85 Å R-free 0.211
6O49 CRYSTAL STRUCTURE OF SMT FUSION PEPTIDYL-PROLYL CIS-TRANS ISOMERASE FROM BURKHOLDERIA PSEUDOMALLEI COMPLEXED WITH SF339 Deposited 2019-02-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–113（112 aa）
Not recorded LL7 (2~{S})-~{N}-[3-oxidanylidene-3-[(3,4,5-trimethoxyphenyl)amino]propyl]-1-(phenylmethyl)sulfonyl-piperidine-2-carboxamide × 1 CA CALCIUM ION × 1 EDO 1,2-ETHANEDIOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；289 K；BupsA.00130.a.D21 (CID4597, SMT tag on, Batch 1264062) at 10.37mg/ml (in 25mM Tris, pH8.0, 200mM NaCl, 1% glycerol, 1mM TCEP buffer) was incubated with 2mM SF339_S (BSI5671). Crystals were produced by sitting drop vapor diffusion with an equal volume combination of the protein/ligand complex and a solution containing 100 mM MES pH 6.0, 200 mM Calcium chloride dehydrate, 20% PEG6000 (PACT B11). Crystal Tracking ID 297348b11, izs6-2
Resolution 1.85 Å R-free 0.211
6O4A CRYSTAL STRUCTURE OF SMT FUSION PEPTIDYL-PROLYL CIS-TRANS ISOMERASE FROM BURKHOLDERIA PSEUDOMALLEI COMPLEXED WITH SF355 Deposited 2019-02-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–113（112 aa）
Not recorded CA CALCIUM ION × 1 LLD 2-(pyridin-3-ylcarbonylamino)ethyl (2~{S})-1-(phenylmethyl)sulfonylpiperidine-2-carboxylate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；289 K；BupsA.00130.a.D21 (CID4597, SMT tag on, Batch 1264062) at 10.37mg/ml (in 25mM Tris, pH8.0, 200mM NaCl, 1% glycerol, 1mM TCEP buffer) was incubated with 2mM SF355 (BSI5667). Crystals were produced by sitting drop vapor diffusion with an equal volume combination of the protein/ligand complex and a solution containing HamptonResearch PACT screen (B4): 25% PEG 1500, 100m MIB pH 7.0. The sample was cryoprotected with 15% ethylene glycol: Crystal tray ID 290655b4, puck ID PWP0-3
Resolution 2.10 Å R-free 0.208
6O4A CRYSTAL STRUCTURE OF SMT FUSION PEPTIDYL-PROLYL CIS-TRANS ISOMERASE FROM BURKHOLDERIA PSEUDOMALLEI COMPLEXED WITH SF355 Deposited 2019-02-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain B 2–113（112 aa）
Not recorded LLD 2-(pyridin-3-ylcarbonylamino)ethyl (2~{S})-1-(phenylmethyl)sulfonylpiperidine-2-carboxylate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；289 K；BupsA.00130.a.D21 (CID4597, SMT tag on, Batch 1264062) at 10.37mg/ml (in 25mM Tris, pH8.0, 200mM NaCl, 1% glycerol, 1mM TCEP buffer) was incubated with 2mM SF355 (BSI5667). Crystals were produced by sitting drop vapor diffusion with an equal volume combination of the protein/ligand complex and a solution containing HamptonResearch PACT screen (B4): 25% PEG 1500, 100m MIB pH 7.0. The sample was cryoprotected with 15% ethylene glycol: Crystal tray ID 290655b4, puck ID PWP0-3
Resolution 2.10 Å R-free 0.208
6O4A CRYSTAL STRUCTURE OF SMT FUSION PEPTIDYL-PROLYL CIS-TRANS ISOMERASE FROM BURKHOLDERIA PSEUDOMALLEI COMPLEXED WITH SF355 Deposited 2019-02-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain C 2–113（112 aa）
Not recorded CA CALCIUM ION × 1 LLD 2-(pyridin-3-ylcarbonylamino)ethyl (2~{S})-1-(phenylmethyl)sulfonylpiperidine-2-carboxylate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；289 K；BupsA.00130.a.D21 (CID4597, SMT tag on, Batch 1264062) at 10.37mg/ml (in 25mM Tris, pH8.0, 200mM NaCl, 1% glycerol, 1mM TCEP buffer) was incubated with 2mM SF355 (BSI5667). Crystals were produced by sitting drop vapor diffusion with an equal volume combination of the protein/ligand complex and a solution containing HamptonResearch PACT screen (B4): 25% PEG 1500, 100m MIB pH 7.0. The sample was cryoprotected with 15% ethylene glycol: Crystal tray ID 290655b4, puck ID PWP0-3
Resolution 2.10 Å R-free 0.208
6O4A CRYSTAL STRUCTURE OF SMT FUSION PEPTIDYL-PROLYL CIS-TRANS ISOMERASE FROM BURKHOLDERIA PSEUDOMALLEI COMPLEXED WITH SF355 Deposited 2019-02-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain D 2–113（112 aa）
Not recorded LLD 2-(pyridin-3-ylcarbonylamino)ethyl (2~{S})-1-(phenylmethyl)sulfonylpiperidine-2-carboxylate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；289 K；BupsA.00130.a.D21 (CID4597, SMT tag on, Batch 1264062) at 10.37mg/ml (in 25mM Tris, pH8.0, 200mM NaCl, 1% glycerol, 1mM TCEP buffer) was incubated with 2mM SF355 (BSI5667). Crystals were produced by sitting drop vapor diffusion with an equal volume combination of the protein/ligand complex and a solution containing HamptonResearch PACT screen (B4): 25% PEG 1500, 100m MIB pH 7.0. The sample was cryoprotected with 15% ethylene glycol: Crystal tray ID 290655b4, puck ID PWP0-3
Resolution 2.10 Å R-free 0.208

13 other PDB entries and 28 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name Q3JK38_BURP1
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 2–113； UniProt 2–113 Author chain B； PDBConstruct 2–113； UniProt 2–113

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

SAXS profile for 4dz3

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 4dz3
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2. Structure Basics 2. Structure Basics

Entry ID entry_id4dz3
Deposition date deposition_date2012-02-29
Structure title titleCrystal structure of a Peptidyl-prolyl cis-trans isomerase with surface mutation M61H from Burkholderia pseudomallei complexed with FK506
Keywords keywordsSSGCID, Isomerase, Structural Genomics, Seattle Structural Genomics Center for Infectious Disease; ISOMERASE
Experimental Method methodX-RAY DIFFRACTION
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier21.04 Å
Radius of gyration Rg (electron density) rg_electron20.38 Å
Forward intensity I(0) i011099900.00
Molecular weight molecular_weight25387.0 kDa
Excluded volume excluded_volume31982 ų
Envelope volume envelope_volume37715 ų
Hydration-shell volume shell_volume16487 ų
Envelope diameter envelope_diameter70.0 Å
Shell Rg shell_rg25.18 Å
Envelope Rg envelope_rg20.56 Å
Shape Rg shape_rg20.37 Å
Total Rg total_rg21.12 Å
Total atoms total_atoms1789
Residues n_residues226
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax69.9 Å
Rg (real space) rg_real21.15 Å
Rg uncertainty (real space) rg_real_error0.47 Å
I(0) (real space) i0_real1.1100e+07
I(0) uncertainty (real space) i0_real_error1.4810e+05
Rg (reciprocal space) rg_reciprocal21.13 Å
I(0) (reciprocal space) i0_reciprocal11100000.0000
Solution quality estimate total_estimate0.8637
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary21.3 Å
Skewness Skewness skewness0.462
Kurtosis Kurtosis kurtosis-0.397
Angular range angular_range— – 0.3800 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha2485000.0000
Real-space data points n_real_points70
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.774; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.914; Smooth: 0.989
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (6)

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7. Fold Classification (SCOP + CATH) 6 domains

SCOP 2.08 (4 domains)

Domain ID domain_idd4dz3a1
Class classd — Alpha and beta proteins (a+b)
Fold Fold foldd.26 — FKBP-like
Superfamily Superfamily superfamilyd.26.1 — FKBP-like
Family Family familyd.26.1.0 — automated matches
Domain ID domain_idd4dz3a2
Class classl — Artifacts
Fold Fold foldl.1 — Tags
Superfamily Superfamily superfamilyl.1.1 — Tags
Family Family familyl.1.1.1 — Tags
Domain ID domain_idd4dz3b1
Class classd — Alpha and beta proteins (a+b)
Fold Fold foldd.26 — FKBP-like
Superfamily Superfamily superfamilyd.26.1 — FKBP-like
Family Family familyd.26.1.0 — automated matches
Domain ID domain_idd4dz3b2
Class classl — Artifacts
Fold Fold foldl.1 — Tags
Superfamily Superfamily superfamilyl.1.1 — Tags
Family Family familyl.1.1.1 — Tags

CATH v4.4 (2 domains)

Domain ID domain_id4dz3A00
Class class3 — Alpha Beta
Architecture architecture10 — Roll
Topology topology50 — Chitinase A; domain 3
Homologous superfamily homologous superfamily40 —
Domain ID domain_id4dz3B00
Class class3 — Alpha Beta
Architecture architecture10 — Roll
Topology topology50 — Chitinase A; domain 3
Homologous superfamily homologous superfamily40 —
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8. Citations (1)

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9. Files and Curves (10)