5JCU - JenaLib

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Title :   CRYSTAL STRUCTURE OF HGSTA1-1 WITH GLUTATHIONE ADDUCT OF PHENETHYL ISOTHIOCYANATE AND CYSTEIN ADDUCT OF PHENETHYL ISOTHIOCYANATE

Authors :   V. Kumari, X. Ji

Date :   15 Apr 16 (Deposition) - 12 Oct 16 (Release) - 12 Oct 16 (Revision)

Method :   X-RAY DIFFRACTION

Resolution :   1.93

Chains :   Asym. Unit : A,B,C,D
Biol. Unit 1: A,B  (1x)
Biol. Unit 2: C,D  (1x)

Keywords :   Gst, Peitc, Glutathione Adduct, Cyctein Adduct, Transferase (Keyword Search: [Gene Ontology, PubMed, Web (Google)] )

Reference :   V. Kumari, M. A. Dyba, R. J. Holland, Y. H. Liang, S. V. Singh, X. Ji
Irreversible Inhibition Of Glutathione S-Transferase By Phenethyl Isothiocyanate (Peitc), A Dietary Cancer Chemopreventive Phytochemical.
Plos One V. 11 63821 2016
PubMed-ID: 27684484 | Reference-DOI: 10.1371/JOURNAL.PONE.0163821
(for further references see the PDB file header)

Molecule 1 - GLUTATHIONE S-TRANSFERASE A1
	Chains	:	A, B, C, D
	EC Number	:	2.5.1.18
	Engineered	:	YES
	Expression System	:	ESCHERICHIA COLI
	Expression System Plasmid	:	PET30B(+)/HGSTA1
	Expression System Strain	:	BL21 STAR(DE3)
	Expression System Taxid	:	469008
	Expression System Vector Type	:	PLASMID
	Gene	:	GSTA1
	Organism Common	:	HUMAN
	Organism Scientific	:	HOMO SAPIENS
	Organism Taxid	:	9606
	Synonym	:	GST HA SUBUNIT 1,GST CLASS-ALPHA MEMBER 1,GST-EPSILON,GSTA1- 1,GTH1

		1	2	3	4
Asymmetric Unit	:	A	B	C	D
Biological Unit 1 (1x)	:	A	B
Biological Unit 2 (1x)	:			C	D

Summary Information (see also Sequences/Alignments below)

Asymmetric Unit (3, 14)

No.	Name	Count	Type	Full Name
1	6M6	4	Mod. Amino Acid	S-[(2-PHENYLETHYL)CARBAMOTHIOYL]-L-CYSTEINE
2	EDO	6	Ligand/Ion	1,2-ETHANEDIOL
3	GVX	4	Ligand/Ion	L-GAMMA-GLUTAMYL-S-[(2-PHENYLETHYL)CARBAMOTHIOYL]-L-CYSTEINYLGLYCINE

Biological Unit 1 (3, 7)

No.	Name	Count	Type	Full Name
1	6M6	2	Mod. Amino Acid	S-[(2-PHENYLETHYL)CARBAMOTHIOYL]-L-CYSTEINE
2	EDO	3	Ligand/Ion	1,2-ETHANEDIOL
3	GVX	2	Ligand/Ion	L-GAMMA-GLUTAMYL-S-[(2-PHENYLETHYL)CARBAMOTHIOYL]-L-CYSTEINYLGLYCINE

Biological Unit 2 (3, 7)

No.	Name	Count	Type	Full Name
1	6M6	2	Mod. Amino Acid	S-[(2-PHENYLETHYL)CARBAMOTHIOYL]-L-CYSTEINE
2	EDO	3	Ligand/Ion	1,2-ETHANEDIOL
3	GVX	2	Ligand/Ion	L-GAMMA-GLUTAMYL-S-[(2-PHENYLETHYL)CARBAMOTHIOYL]-L-CYSTEINYLGLYCINE

Asymmetric Unit (10, 10)

No.	Name	Evidence	Residues	Description
01	AC1	SOFTWARE	TYR A:9 , ARG A:45 , GLN A:54 , VAL A:55 , GLN A:67 , THR A:68 , LEU A:107 , VAL A:111 , MET A:208 , LEU A:213 , PHE A:220 , HOH A:432 , HOH A:473 , HOH A:492 , HOH A:495 , HOH A:497 , HOH A:531 , HOH A:562 , ASP B:101 , ARG B:131	binding site for residue GVX A 301
02	AC2	SOFTWARE	ILE A:106 , TYR A:166 , GLU A:169 , LEU A:170 , PRO A:207 , HOH A:434 , HOH A:462 , HOH A:501	binding site for residue EDO A 302
03	AC3	SOFTWARE	ALA A:100 , HOH A:470 , HOH A:474 , HOH A:502 , HOH A:522	binding site for residue EDO A 303
04	AC4	SOFTWARE	LEU A:72 , ILE A:96 , GLU A:97 , HIS A:159 , HOH A:472 , HOH A:580	binding site for residue EDO A 304
05	AC5	SOFTWARE	ASP A:101 , ARG A:131 , TYR B:9 , ARG B:45 , GLN B:54 , VAL B:55 , PRO B:56 , GLN B:67 , THR B:68 , LEU B:107 , VAL B:111 , MET B:208 , LEU B:213 , PHE B:220 , HOH B:454 , HOH B:456 , HOH B:505 , HOH B:538 , HOH B:545	binding site for residue GVX B 301
06	AC6	SOFTWARE	ALA C:100 , GLU C:104 , HOH C:444 , HOH C:454 , HOH C:504 , HOH C:526 , HOH C:624	binding site for residue EDO C 301
07	AC7	SOFTWARE	LYS C:185 , THR C:186 , HOH C:412 , HOH C:496	binding site for residue EDO C 302
08	AC8	SOFTWARE	TYR C:9 , PHE C:10 , ARG C:45 , GLN C:54 , VAL C:55 , PRO C:56 , GLN C:67 , THR C:68 , LEU C:107 , VAL C:111 , MET C:208 , PHE C:220 , HOH C:451 , HOH C:513 , HOH C:537 , HOH C:547 , ASP D:101 , ARG D:131 , HOH D:433	binding site for residue GVX C 303
09	AC9	SOFTWARE	ASP C:101 , ARG C:131 , HOH C:421 , TYR D:9 , PHE D:10 , ARG D:45 , GLN D:54 , VAL D:55 , GLN D:67 , THR D:68 , LEU D:107 , VAL D:111 , MET D:208 , PHE D:220 , HOH D:453 , HOH D:454 , HOH D:560 , HOH D:586	binding site for residue GVX D 301
10	AD1	SOFTWARE	SER D:18 , ALA D:100 , HOH D:417 , HOH D:503 , HOH D:512 , HOH D:523	binding site for residue EDO D 302

(no "SS Bond" information available for 5JCU)

Asymmetric Unit

No.	Residues
1	Val A:55	-	Pro A:56
2	Val B:55	-	Pro B:56
3	Val C:55	-	Pro C:56
4	Val D:55	-	Pro D:56

(no "SAP(SNP)/Variant" information available for 5JCU)

(no "PROSITE Motif" information available for 5JCU)

(no "Exon" information available for 5JCU)

Asymmetric Unit

Reformat:	Number of residues per line = ('0' or empty: single-line sequence representation)
	Number of residues per labelling interval =
	UniProt sequence: complete aligned part

Show mapping:	SCOP domains	CATH domains	Pfam domains	Secondary structure (by author)
	SAPs(SNPs)	PROSITE motifs	Exons
	(details for a mapped element are shown in a popup box when the mouse pointer rests over it)

Chain A from PDB  Type:PROTEIN  Length:221
                                                                                                                                                                                                                                                             
               SCOP domains ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SCOP domains
               CATH domains ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author ....eeeee..hhhhhhhhhhhhhh....eeeee.hhhhhhhhhhh.........eeee..eeeehhhhhhhhhhhhh.....hhhhhhhhhhhhhhhhhhhhhhhhhhhh...hhhhhhhhhhhhhhhhhhhhhhhhhhhhh.........hhhhhhhhhhhhhhhhhh......hhhhhhhhhhhhhhhhhhhhhh.........hhhhhhhhhhhhh. Sec.struct. author
                 SAPs(SNPs) ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 5jcu A   2 AEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIADLGEMILLLPVcPPEEKDAKLALIKEKIKNRYFPAFEKVLKSHGQDYLVGNKLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPGSPRKPPMDEKSLEEARKIFRF 222
                                    11        21        31        41        51        61        71        81        91       101       111|      121       131       141       151       161       171       181       191       201       211       221 
                                                                                                                                        112-6M6

Chain B from PDB  Type:PROTEIN  Length:221
                                                                                                                                                                                                                                                             
               SCOP domains ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SCOP domains
               CATH domains ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author ....eeeee.....hhhhhhhhhhh....eeeee.hhhhhhhhhhh.........eeee..eeeehhhhhhhhhhhhh.....hhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhh.........hhhhhhhhhhhhhhhhhh......hhhhhhhhhhhhhhhhhhhhhh.........hhhhhhhhhhhhh. Sec.struct. author
                 SAPs(SNPs) ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 5jcu B   2 AEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIADLGEMILLLPVcPPEEKDAKLALIKEKIKNRYFPAFEKVLKSHGQDYLVGNKLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPGSPRKPPMDEKSLEEARKIFRF 222
                                    11        21        31        41        51        61        71        81        91       101       111|      121       131       141       151       161       171       181       191       201       211       221 
                                                                                                                                        112-6M6

Chain C from PDB  Type:PROTEIN  Length:221
                                                                                                                                                                                                                                                             
               SCOP domains ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SCOP domains
               CATH domains ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author ....eeeee.....hhhhhhhhhhhh...eeeee.hhhhhhhhhhh.........eeee..eeeehhhhhhhhhhhhh.....hhhhhhhhhhhhhhhhhhhhhhhh......hhhhhhhhhhhhhhhhhhhhhhhhhhhhhh.........hhhhhhhhhhhhhhhhhh......hhhhhhhhhhhhhhhhhhhhhh.........hhhhhhhhhhhhh. Sec.struct. author
                 SAPs(SNPs) ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 5jcu C   2 AEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIADLGEMILLLPVcPPEEKDAKLALIKEKIKNRYFPAFEKVLKSHGQDYLVGNKLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPGSPRKPPMDEKSLEEARKIFRF 222
                                    11        21        31        41        51        61        71        81        91       101       111|      121       131       141       151       161       171       181       191       201       211       221 
                                                                                                                                        112-6M6

Chain D from PDB  Type:PROTEIN  Length:221
                                                                                                                                                                                                                                                             
               SCOP domains ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SCOP domains
               CATH domains ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author ....eeeee.....hhhhhhhhhhh....eeeee.hhhhhhhhhhh.........eeee..eeeehhhhhhhhhhhhh.....hhhhhhhhhhhhhhhhhhhhhhhhhhhh...hhhhhhhhhhhhhhhhhhhhhhhhhhhhh.........hhhhhhhhhhhhhhhhhh.hhhhhhhhhhhhhhhhhhhhhhhhhhh.........hhhhhhhhhhhh.. Sec.struct. author
                 SAPs(SNPs) ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 5jcu D   2 AEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIADLGEMILLLPVcPPEEKDAKLALIKEKIKNRYFPAFEKVLKSHGQDYLVGNKLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPGSPRKPPMDEKSLEEARKIFRF 222
                                    11        21        31        41        51        61        71        81        91       101       111|      121       131       141       151       161       171       181       191       201       211       221 
                                                                                                                                        112-6M6

Legend:		→ Mismatch	(orange background)
	-	→ Gap	(green background, '-', border residues have a numbering label)
		→ Modified Residue	(blue background, lower-case, 'x' indicates undefined single-letter code, labelled with number + name)
	x	→ Chemical Group	(purple background, 'x', labelled with number + name, e.g. ACE or NH2)
	extra numbering lines below/above indicate numbering irregularities and modified residue names etc., number ends below/above '\|'

(no "SCOP Domain" information available for 5JCU)

(no "CATH Domain" information available for 5JCU)

(no "Pfam Domain" information available for 5JCU)

Asymmetric Unit(hide GO term definitions)

Asymmetric Unit
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	Ligands, Modified Residues, Ions
		6M6	[ RasMol \| Jena3D ]	+environment [ RasMol \| Jena3D ]
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	Cis Peptide Bonds
		Val A:55 - Pro A:56	[ RasMol ]
		Val B:55 - Pro B:56	[ RasMol ]
		Val C:55 - Pro C:56	[ RasMol ]
		Val D:55 - Pro D:56	[ RasMol ]

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Description

Compounds

Structural Features

Chains, Units

Ligands, Modified Residues, Ions (3, 14)

Sites (10, 10)

SS Bonds (0, 0)

Cis Peptide Bonds (4, 4)

Sequence-Structure Mapping

SAPs(SNPs)/Variants (0, 0)

PROSITE Motifs (0, 0)

Exons (0, 0)

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Gene Ontology (9, 9)

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