1GRA

SUBSTRATE BINDING AND CATALYSIS BY GLUTATHIONE REDUCTASE AS DERIVED FROM REFINED ENZYME: SUBSTRATE CRYSTAL STRUCTURES AT 2 ANGSTROMS RESOLUTION

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004362	molecular_function	glutathione-disulfide reductase (NADPH) activity
A	0005737	cellular_component	cytoplasm
A	0005739	cellular_component	mitochondrion
A	0005759	cellular_component	mitochondrial matrix
A	0005829	cellular_component	cytosol
A	0006749	biological_process	glutathione metabolic process
A	0009055	molecular_function	electron transfer activity
A	0009897	cellular_component	external side of plasma membrane
A	0016491	molecular_function	oxidoreductase activity
A	0016668	molecular_function	oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor
A	0034599	biological_process	cellular response to oxidative stress
A	0045454	biological_process	cell redox homeostasis
A	0050660	molecular_function	flavin adenine dinucleotide binding
A	0050661	molecular_function	NADP binding
A	0070062	cellular_component	extracellular exosome
A	0098869	biological_process	cellular oxidant detoxification

Functional Information from PDB Data

site_id	AC1
Number of Residues	37
Details	BINDING SITE FOR RESIDUE FAD A 479

Chain	Residue
A	GLY27
A	CYS58
A	VAL61
A	GLY62
A	CYS63
A	LYS66
A	GLY128
A	HIS129
A	ALA130
A	ALA155
A	THR156
A	GLY29
A	GLY157
A	TYR197
A	ARG291
A	GLY330
A	ASP331
A	LEU337
A	LEU338
A	THR339
A	PRO340
A	HIS467
A	SER30
A	PRO468
A	HOH484
A	HOH486
A	HOH492
A	HOH497
A	HOH536
A	HOH786
A	HOH822
A	GLY31
A	GLU50
A	SER51
A	HIS52
A	GLY56
A	THR57

---

site_id	AC2
Number of Residues	19
Details	BINDING SITE FOR RESIDUE NDP A 480

Chain	Residue
A	GLY194
A	ALA195
A	GLY196
A	ARG218
A	ARG224
A	ILE289
A	HOH501
A	HOH537
A	HOH554
A	HOH560
A	HOH569
A	HOH594
A	HOH810
A	HOH828
A	HOH979
A	HOH981
A	HOH999
A	HOH1004
A	HOH1006

---

site_id	AC3
Number of Residues	21
Details	BINDING SITE FOR RESIDUE GSH A 481

Chain	Residue
A	ALA34
A	ARG37
A	VAL59
A	VAL64
A	TYR114
A	THR339
A	ILE343
A	ARG347
A	HIS467
A	THR476
A	GSH482
A	HOH498
A	HOH541
A	HOH969
A	HOH971
A	HOH972
A	HOH975
A	HOH984
A	HOH985
A	HOH1000
A	HOH1010

---

site_id	AC4
Number of Residues	20
Details	BINDING SITE FOR RESIDUE GSH A 482

Chain	Residue
A	ILE113
A	TYR114
A	ASN117
A	PRO405
A	MET406
A	HIS467
A	PRO468
A	THR469
A	GLU472
A	GLU473
A	GSH481
A	HOH561
A	HOH968
A	HOH970
A	HOH974
A	HOH975
A	HOH977
A	HOH1002
A	HOH1003
A	HOH1008

---

Functional Information from PROSITE/UniProt

site_id	PS00076
Number of Residues	11
Details	PYRIDINE_REDOX_1 Pyridine nucleotide-disulphide oxidoreductases class-I active site. GGtCVnvGCVP

Chain	Residue	Details
A	GLY55-PRO65

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	Active site: {"description":"Proton acceptor","evidences":[{"source":"PubMed","id":"16910673","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"18638483","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"2GH5","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"PubMed","id":"18638483","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"2585516","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9546215","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1DNC","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1GRE","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1GSN","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3DK8","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	7
Details	Binding site: {"evidences":[{"source":"PubMed","id":"16910673","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"18638483","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"2585516","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"3656429","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8626496","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9174360","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9546215","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1BWC","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1DNC","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1GRA","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1GRB","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1GRE","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1GRF","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1GRG","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1GRH","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1GRT","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1GSN","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1K4Q","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1XAN","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2AAQ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2GH5","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2GRT","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3DJG","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3DJJ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3DK4","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3DK8","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3DK9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3GRS","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3GRT","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3SQP","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4GR1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5GRT","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"PubMed","id":"18638483","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"2585516","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9546215","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1DNC","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1GRA","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1GRE","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1GSN","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"PubMed","id":"16910673","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"18638483","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"2585516","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"3656429","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8626496","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9174360","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9546215","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1BWC","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1GRA","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1GRG","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1GRT","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1K4Q","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2AAQ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2GRT","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3DJJ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3DK4","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3DK9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3GRS","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3GRT","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3SQP","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5GRT","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI6
Number of Residues	2
Details	Binding site: {"evidences":[{"source":"PubMed","id":"18638483","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"2585516","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9546215","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1DNC","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1GRA","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1GRE","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1GSN","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3DK4","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3DK8","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI7
Number of Residues	5
Details	Binding site: {"evidences":[{"source":"PubMed","id":"18638483","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"2585516","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1GRB","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3DJG","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3DJJ","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI8
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"PubMed","id":"18638483","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"2585516","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"3DJG","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3DJJ","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI9
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"PubMed","id":"18638483","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"2585516","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1GRB","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3DJG","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI10
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"PubMed","id":"18638483","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"2585516","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"3DJG","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI11
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"PubMed","id":"16910673","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"18638483","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"2585516","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"3656429","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8626496","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9174360","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9546215","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1BWC","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1DNC","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1GRA","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1GRB","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1GRE","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1GRF","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1GRG","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1GRH","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1GRT","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1GSN","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1K4Q","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1XAN","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2AAQ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2GH5","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2GRT","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3DJG","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3DJJ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3DK4","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3DK8","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3DK9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3GRS","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3SQP","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4GR1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5GRT","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI12
Number of Residues	1
Details	Modified residue: {"description":"N6-acetyllysine","evidences":[{"source":"UniProtKB","id":"P47791","evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

Catalytic Information from CSA

site_id	CSA1
Number of Residues	2
Details	Annotated By Reference To The Literature 1get

Chain	Residue	Details
A	HIS467
A	GLU472

---

site_id	CSA2
Number of Residues	5
Details	Annotated By Reference To The Literature 1get

Chain	Residue	Details
A	CYS58
A	GLU201
A	TYR197
A	LYS66
A	CYS63

---

site_id	MCSA1
Number of Residues	7
Details	M-CSA 6

Chain	Residue	Details
A	CYS58	electrofuge, electrophile, nucleofuge, nucleophile
A	CYS63	electrofuge, electrophile, hydrogen bond acceptor, hydrogen bond donor, nucleofuge, nucleophile, proton acceptor, proton donor
A	LYS66	activator, electrostatic stabiliser, hydrogen bond donor
A	TYR197	activator
A	GLU201	activator, electrostatic stabiliser, hydrogen bond acceptor
A	HIS467	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
A	GLU472	activator, electrostatic stabiliser, hydrogen bond acceptor

---