3esc

cut-2a; NCN-Pt-Pincer-Cutinase Hybrid

Method: X-RAY DIFFRACTION D_max: 52.0 Å Quality: GOOD

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1. Protein Identity and Related Structures Protein Identity & Related Structures

Cutinase 1

Fusarium solani f. pisi

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 monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain A； UniProt 17–230	Mutation：N172K	SXC bromo(4-{3-[(R)-ethoxy(4-nitrophenoxy)phosphoryl]propyl}-2,6-bis[(methylsulfanyl-kappaS)methyl]phenyl-kappaC~1~)palladium(2+) × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION；pH 6.5；291 K；10%(w/v) PEG-3350, 25%(v/v) glycerol, 0.1M 2-(bis(2-hydroxyethyl)amino)-2-(hydroxymethyl)propane-1,3-diol (BisTrisP), 0.2M sodium citrate, pH 6.5, VAPOR DIFFUSION, temperature 291K	Resolution 1.20 Å R-free 0.194

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 3ESC	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1AGY The 1.15 angstrom refined structure of fusarium solani pisi cutinase Deposited 1997-03-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–230（200 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；PROTEIN WAS CRYSTALLIZED FROM 15 - 20% PEG 6000, 0.1 M HEPES, PH 7.0	Resolution 1.15 Å R-free 0.197
1CEX STRUCTURE OF CUTINASE Deposited 1997-02-18	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.00 Å R-free 0.119
1CUA CUTINASE, N172K MUTANT Deposited 1995-11-16	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：N172K	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.80 Å
1CUB CUTINASE, N172K, R196D MUTANT, MONOCLINIC CRYSTAL FORM Deposited 1995-11-16	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：N172K, R196E	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions CRYSTAL FORMS OF THIS MUTANT. THE THREE FORMS ARE REFERRED TO AS N172K,R196E_I, N172K,R196E_II, N172K,R196E_III BY THE AUTHORS. FORM I CRYSTALLIZES IN THE SAME SPACE GROUP OF THE NATIVE ENZYME.	Resolution 1.75 Å
1CUC CUTINASE, N172K, R196D MUTANT, ORTHORHOMBIC CRYSTAL FORM Deposited 1995-11-16	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：N172K, R196E	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions CRYSTAL FORMS OF THIS MUTANT. THE THREE FORMS ARE REFERRED TO AS N172K,R196E_I, N172K,R196E_II, N172K,R196E_III BY THE AUTHORS.	Resolution 1.75 Å
1CUD CUTINASE, N172K, R196D MUTANT, MONOCLINIC CRYSTAL FORM WITH THREE MOLECULES PER ASYMMETRIC UNIT Deposited 1995-11-16	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 17–230（214 aa）	Mutation：N172K, R196E	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.70 Å
1CUD CUTINASE, N172K, R196D MUTANT, MONOCLINIC CRYSTAL FORM WITH THREE MOLECULES PER ASYMMETRIC UNIT Deposited 1995-11-16	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：N172K, R196E	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.70 Å
1CUD CUTINASE, N172K, R196D MUTANT, MONOCLINIC CRYSTAL FORM WITH THREE MOLECULES PER ASYMMETRIC UNIT Deposited 1995-11-16	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 17–230（214 aa）	Mutation：N172K, R196E	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.70 Å
1CUE CUTINASE, Q121L MUTANT Deposited 1995-11-16	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 33–229（197 aa）	Mutation：Q121L	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.10 Å
1CUF CUTINASE, R156L MUTANT Deposited 1995-11-16	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：R156L	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.75 Å
1CUG CUTINASE, R17E, N172K MUTANT Deposited 1995-11-16	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：R17E, N172K	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.75 Å
1CUH CUTINASE, R196E MUTANT Deposited 1995-11-16	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：R196E	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.75 Å
1CUI CUTINASE, S120A MUTANT Deposited 1995-11-16	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：S120A	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.50 Å
1CUJ CUTINASE, S120C MUTANT Deposited 1995-11-16	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：S120C	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.60 Å
1CUS FUSARIUM SOLANI CUTINASE IS A LIPOLYTIC ENZYME WITH A CATALYTIC SERINE ACCESSIBLE TO SOLVENT Deposited 1994-04-06	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–230（200 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.25 Å
1CUU CUTINASE, A199C MUTANT Deposited 1995-11-16	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：A199C	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.69 Å
1CUV CUTINASE, A85F MUTANT Deposited 1995-11-16	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：A85F	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.01 Å
1CUW CUTINASE, G82A, A85F, V184I, A185L, L189F MUTANT Deposited 1995-11-16	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：G82A, A85F, V184I, A185L, L189F	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.70 Å
1CUW CUTINASE, G82A, A85F, V184I, A185L, L189F MUTANT Deposited 1995-11-16	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 17–230（214 aa）	Mutation：G82A, A85F, V184I, A185L, L189F	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.70 Å
1CUX CUTINASE, L114Y MUTANT Deposited 1995-11-16	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：L114Y	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.75 Å
1CUY CUTINASE, L189F MUTANT Deposited 1995-11-16	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：L189F	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.69 Å
1CUZ CUTINASE, L81G, L182G MUTANT Deposited 1995-11-16	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：L81G, L182G	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.10 Å
1FFA CONTRIBUTION OF CUTINASE SERINE 42 SIDE CHAIN TO THE STABILIZATION OF THE OXYANION TRANSITION STATE Deposited 1995-10-07	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：N84A	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.69 Å
1FFB CONTRIBUTION OF CUTINASE SERINE 42 SIDE CHAIN TO THE STABILIZATION OF THE OXYANION TRANSITION STATE Deposited 1995-10-07	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：N84D	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.75 Å
1FFC CONTRIBUTION OF CUTINASE SERINE 42 SIDE CHAIN TO THE STABILIZATION OF THE OXYANION TRANSITION STATE Deposited 1995-10-07	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：N84L	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.75 Å
1FFD CONTRIBUTION OF CUTINASE SERINE 42 SIDE CHAIN TO THE STABILIZATION OF THE OXYANION TRANSITION STATE Deposited 1995-10-07	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：N84W	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.69 Å
1FFE CONTRIBUTION OF CUTINASE SERINE 42 SIDE CHAIN TO THE STABILIZATION OF THE OXYANION TRANSITION STATE Deposited 1995-10-07	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：S42A	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.69 Å
1OXM STRUCTURE OF CUTINASE Deposited 1996-10-26	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Not recorded	TC4 BUTYL-PHOSPHINIC ACID 2,3-BIS-BUTYLCARBAMOYLOXY-PROPYL ESTER GROUP × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；PEG 6000 IN HEPES 0.1 M PH 7, pH 7.0	Resolution 2.30 Å R-free 0.227
1OXM STRUCTURE OF CUTINASE Deposited 1996-10-26	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 17–230（214 aa）	Not recorded	TC4 BUTYL-PHOSPHINIC ACID 2,3-BIS-BUTYLCARBAMOYLOXY-PROPYL ESTER GROUP × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；PEG 6000 IN HEPES 0.1 M PH 7, pH 7.0	Resolution 2.30 Å R-free 0.227
1XZA FUSARIUM SOLANI CUTINASE MUTANT WITH SER 129 REPLACED BY CYS Deposited 1995-11-17	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：S129C	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.80 Å
1XZB FUSARIUM SOLANI CUTINASE MUTANT WITH SER 129 REPLACED BY CYS COMPLEX WITH MERCURY ACETATE Deposited 1995-11-28	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：S129C	MAC MERCURY ACETATE ION × 2	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.75 Å
1XZC FUSARIUM SOLANI CUTINASE MUTANT WITH SER 129 REPLACED BY CYS COMPLEX WITH PARA-SULFUROUSPHENYL MERCURY Deposited 1995-11-28	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：S129C	PMB PARA-MERCURY-BENZENESULFONIC ACID × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.75 Å
1XZD FUSARIUM SOLANI CUTINASE MUTANT WITH SER 213 REPLACED BY CYS Deposited 1995-11-28	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：S213C	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.70 Å
1XZE FUSARIUM SOLANI CUTINASE MUTANT WITH SER 92 REPLACED BY CYS Deposited 1995-11-28	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：S92C	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.75 Å
1XZF FUSARIUM SOLANI CUTINASE MUTANT WITH THR 144 REPLACED BY CYS Deposited 1995-11-28	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：T144C	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.69 Å
1XZG FUSARIUM SOLANI CUTINASE MUTANT WITH THR 45 REPLACED BY ALA Deposited 1995-11-28	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：T45A	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.69 Å
1XZH FUSARIUM SOLANI CUTINASE MUTANT WITH THR 80 REPLACED BY PRO Deposited 1995-11-28	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：T80P	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.69 Å
1XZI FUSARIUM SOLANI CUTINASE MUTANT WITH THR 119 REPLACED BY HIS Deposited 1995-11-28	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：T119H	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.69 Å
1XZJ FUSARIUM SOLANI CUTINASE MUTANT WITH THR 38 REPLACED BY PHE Deposited 1995-11-28	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：T38F	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.69 Å
1XZK FUSARIUM SOLANI CUTINASE COMPLEX WITH DI(ISOPROPYL)PHOSPHATE Deposited 1995-11-28	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Not recorded	DFP DIISOPROPYL PHOSPHONATE × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.01 Å
1XZK FUSARIUM SOLANI CUTINASE COMPLEX WITH DI(ISOPROPYL)PHOSPHATE Deposited 1995-11-28	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 17–230（214 aa）	Not recorded	DFP DIISOPROPYL PHOSPHONATE × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.01 Å
1XZL FUSARIUM SOLANI CUTINASE COMPLEX WITH N-HEXYLPHOSPHONATE ETHYL ESTER Deposited 1995-11-28	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Not recorded	HEE N-HEXYLPHOSPHONATE ETHYL ESTER × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.69 Å
1XZM FUSARIUM SOLANI CUTINASE COMPLEX WITH N-UNDECYL O-METHYL CHLORO PHOSPHONATE ESTER Deposited 1995-11-28	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Not recorded	DPE N-UNDECANYLPHOSPHONATE METHYL ESTER GROUP × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.75 Å
2CUT CUTINASE, A LIPOLYTIC ENZYME WITH A PREFORMED OXYANION HOLE Deposited 1994-06-03	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–228（198 aa）	Not recorded	DEP DIETHYL PHOSPHONATE × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.90 Å
3EF3 cut-1a; NCN-Pt-Pincer-Cutinase Hybrid Deposited 2008-09-08	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：N172K	NXC (2,6-bis[(dimethylamino-kappaN)methyl]-4-{3-[(S)-ethoxy(4-nitrophenoxy)phosphoryl]propyl}phenyl-kappaC~1~)(chloro)platinum(2+) × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 4.5；291 K；20%(w/v) PEG-6000, 0.1M sodium acetate, 0.2M sodium chloride, pH 4.5, VAPOR DIFFUSION, temperature 291K	Resolution 1.50 Å R-free 0.178
3ESA cut-1b; NCN-Pt-Pincer-Cutinase Hybrid Deposited 2008-10-05	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：N172K	NXC (2,6-bis[(dimethylamino-kappaN)methyl]-4-{3-[(S)-ethoxy(4-nitrophenoxy)phosphoryl]propyl}phenyl-kappaC~1~)(chloro)platinum(2+) × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 5.5；291 K；22%(w/v) PEG-6000, 0.1M sodium acetate, 0.2M sodium chloride, pH 5.5, VAPOR DIFFUSION, temperature 291K	Resolution 2.00 Å R-free 0.253
3ESA cut-1b; NCN-Pt-Pincer-Cutinase Hybrid Deposited 2008-10-05	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 17–230（214 aa）	Mutation：N172K	NXC (2,6-bis[(dimethylamino-kappaN)methyl]-4-{3-[(S)-ethoxy(4-nitrophenoxy)phosphoryl]propyl}phenyl-kappaC~1~)(chloro)platinum(2+) × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 5.5；291 K；22%(w/v) PEG-6000, 0.1M sodium acetate, 0.2M sodium chloride, pH 5.5, VAPOR DIFFUSION, temperature 291K	Resolution 2.00 Å R-free 0.253
3ESB cut-1c; NCN-Pt-Pincer-Cutinase Hybrid Deposited 2008-10-05	Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 17–230（214 aa）	Mutation：N172K	CL CHLORIDE ION × 2 NXC (2,6-bis[(dimethylamino-kappaN)methyl]-4-{3-[(S)-ethoxy(4-nitrophenoxy)phosphoryl]propyl}phenyl-kappaC~1~)(chloro)platinum(2+) × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 6；291 K；2%(w/v) PEG-1000, 0.1M 4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid(Hepes), pH 6.0, VAPOR DIFFUSION, temperature 291K	Resolution 2.30 Å R-free 0.247
3ESD cut-2b; NCN-Pt-Pincer-Cutinase Hybrid Deposited 2008-10-05	Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 17–230（214 aa）	Mutation：N172K	SXC bromo(4-{3-[(R)-ethoxy(4-nitrophenoxy)phosphoryl]propyl}-2,6-bis[(methylsulfanyl-kappaS)methyl]phenyl-kappaC~1~)palladium(2+) × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；291 K；6%(w/v) PEG-3350, 30%(v/v) glycerol, 0.05M BisTrisP, 0.1M potassium thiocyanate, pH 8.5, VAPOR DIFFUSION, temperature 291K	Resolution 1.22 Å R-free 0.222

43 other PDB entries and 49 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	CUTI1_FUSSO
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–214； UniProt 17–230

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

P(r) Distance Distribution P(r) Distribution

Download Download SAXS (.dat) P(r) (.pr.out) CIF

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	3esc
Deposition date deposition_date	2008-10-05
Structure title title	cut-2a; NCN-Pt-Pincer-Cutinase Hybrid
Keywords keywords	protein-metallopincer complex, Glycoprotein, Hydrolase, Secreted, Serine esterase; HYDROLASE
Experimental Method method	X-RAY DIFFRACTION

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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier	16.51 Å
Radius of gyration Rg (electron density) rg_electron	15.17 Å
Forward intensity I(0) i0	8625030.00
Molecular weight molecular_weight	20853.0 kDa
Excluded volume excluded_volume	25777 Å³
Envelope volume envelope_volume	27466 Å³
Hydration-shell volume shell_volume	15059 Å³
Envelope diameter envelope_diameter	52.7 Å
Shell Rg shell_rg	21.32 Å
Envelope Rg envelope_rg	15.39 Å
Shape Rg shape_rg	15.07 Å
Total Rg total_rg	16.48 Å
Total atoms total_atoms	1452
Residues n_residues	195
Spherical-harmonic order n_harmonics	20
q range q_range	— – 0.5000 Å⁻¹
Data points n_points	101
Shell type shell_type	directional
Solvent electron density solvent_density	0.3340 e/Å³
Shell contrast contrast_shell	0.0300 e/Å³
CRYSOL version crysol_version	4.1.3

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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax	52.0 Å
Rg (real space) rg_real	16.38 Å
Rg uncertainty (real space) rg_real_error	0.28 Å
I(0) (real space) i0_real	8.6250e+06
I(0) uncertainty (real space) i0_real_error	8.7910e+04
Rg (reciprocal space) rg_reciprocal	16.39 Å
I(0) (reciprocal space) i0_reciprocal	8625000.0000
Solution quality estimate total_estimate	0.8071
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	22.3 Å
Skewness Skewness skewness	0.105
Kurtosis Kurtosis kurtosis	-0.372
Angular range angular_range	— – 0.4800 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	2628000.0000
Real-space data points n_real_points	78
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.834; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.988; Smooth: 0.000

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (3)

Entity 1 Entity 1 polymer

Description description	Cutinase 1
Molecular weight formula_weight	22294.0 kDa
EC 编号 ec_number	3.1.1.74
Mutation mutation	N172K
Source method src_method	man
Copy count entity_count	1

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A
Atom count atom_count	1905

LPTSNPAQELEARQLGRTTRDDLINGNSASCADVIFIYARGSTETGNLGTLGPSIASNLESAFGKDGVWIQGVGGAYRATLGDNALPRGTSSAAIREMLGLFQQANTKCPDATLIAGGYSQGAALAAASIEDLDSAIRDKIAGTVLFGYTKNLQNRGRIPNYPADRTKVFCKTGDLVCTGSLIVAAPHLAYGPDARGPAPEFLIEKVRAVRGSA

来源 Source

来源生物 organism	Fusarium solani f. pisi
NCBI Class编号 ncbi_taxonomy_id	70791
宿主生物 host_organism	Escherichia coli

Entity 2 Entity 2 non-polymer

Description description	bromo(4-{3-[(R)-ethoxy(4-nitrophenoxy)phosphoryl]propyl}-2,6-bis[(methylsulfanyl-kappaS)methyl]phenyl-kappaC~1~)palladium(2+)
Molecular weight formula_weight	654.9 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 3 Entity 3 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	393

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7. Fold Classification (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

Domain ID domain_id	d3esca_
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.69 — alpha/beta-Hydrolases
Superfamily Superfamily superfamily	c.69.1 — alpha/beta-Hydrolases
Family Family family	c.69.1.30 — Cutinase-like

CATH v4.4 (1 domains)

Domain ID domain_id	3escA00
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	50 — Rossmann fold
Homologous superfamily homologous superfamily	1820 — Alpha/Beta hydrolase fold, catalytic domain

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8. Citations (1)

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Unit-cell length a length_a	83.949 Å
Unit-cell length b length_b	83.949 Å
Unit-cell length c length_c	55.771 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	120.00 °
Molecules per unit cell Z z_pdb	6

Space group space_group	P 63
Space-group number int_tables_number	173
Crystal system crystal_system	—

Resolution resolution	1.200 Å
Low-resolution limit resolution_low	44.000 Å
R factor r_factor	—
R_work r_work	0.1660
R_free r_free	0.1940

fit	/app/data/saxs_computation/es/3esc/3esc.fit
pddf	/app/data/pr_computation/es/3esc/3esc.pr.out
profile	/app/data/saxs_computation/es/3esc/3esc.dat