1CBL

THE 1.9 ANGSTROM STRUCTURE OF DEOXY-BETA4 HEMOGLOBIN: ANALYSIS OF THE PARTITIONING OF QUATERNARY-ASSOCIATED AND LIGAND-INDUCED CHANGES IN TERTIARY STRUCTURE

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004601	molecular_function	peroxidase activity
A	0005344	molecular_function	oxygen carrier activity
A	0005515	molecular_function	protein binding
A	0005576	cellular_component	extracellular region
A	0005615	cellular_component	extracellular space
A	0005829	cellular_component	cytosol
A	0005833	cellular_component	hemoglobin complex
A	0008217	biological_process	regulation of blood pressure
A	0015670	biological_process	carbon dioxide transport
A	0015671	biological_process	oxygen transport
A	0019825	molecular_function	oxygen binding
A	0020037	molecular_function	heme binding
A	0030185	biological_process	nitric oxide transport
A	0030492	molecular_function	hemoglobin binding
A	0031720	molecular_function	haptoglobin binding
A	0031721	molecular_function	hemoglobin alpha binding
A	0031838	cellular_component	haptoglobin-hemoglobin complex
A	0042542	biological_process	response to hydrogen peroxide
A	0042744	biological_process	hydrogen peroxide catabolic process
A	0043177	molecular_function	organic acid binding
A	0045429	biological_process	positive regulation of nitric oxide biosynthetic process
A	0046872	molecular_function	metal ion binding
A	0070062	cellular_component	extracellular exosome
A	0070293	biological_process	renal absorption
A	0070527	biological_process	platelet aggregation
A	0071682	cellular_component	endocytic vesicle lumen
A	0072562	cellular_component	blood microparticle
A	0097746	biological_process	blood vessel diameter maintenance
A	0098869	biological_process	cellular oxidant detoxification
A	1904724	cellular_component	tertiary granule lumen
A	1904813	cellular_component	ficolin-1-rich granule lumen
B	0004601	molecular_function	peroxidase activity
B	0005344	molecular_function	oxygen carrier activity
B	0005515	molecular_function	protein binding
B	0005576	cellular_component	extracellular region
B	0005615	cellular_component	extracellular space
B	0005829	cellular_component	cytosol
B	0005833	cellular_component	hemoglobin complex
B	0008217	biological_process	regulation of blood pressure
B	0015670	biological_process	carbon dioxide transport
B	0015671	biological_process	oxygen transport
B	0019825	molecular_function	oxygen binding
B	0020037	molecular_function	heme binding
B	0030185	biological_process	nitric oxide transport
B	0030492	molecular_function	hemoglobin binding
B	0031720	molecular_function	haptoglobin binding
B	0031721	molecular_function	hemoglobin alpha binding
B	0031838	cellular_component	haptoglobin-hemoglobin complex
B	0042542	biological_process	response to hydrogen peroxide
B	0042744	biological_process	hydrogen peroxide catabolic process
B	0043177	molecular_function	organic acid binding
B	0045429	biological_process	positive regulation of nitric oxide biosynthetic process
B	0046872	molecular_function	metal ion binding
B	0070062	cellular_component	extracellular exosome
B	0070293	biological_process	renal absorption
B	0070527	biological_process	platelet aggregation
B	0071682	cellular_component	endocytic vesicle lumen
B	0072562	cellular_component	blood microparticle
B	0097746	biological_process	blood vessel diameter maintenance
B	0098869	biological_process	cellular oxidant detoxification
B	1904724	cellular_component	tertiary granule lumen
B	1904813	cellular_component	ficolin-1-rich granule lumen
C	0004601	molecular_function	peroxidase activity
C	0005344	molecular_function	oxygen carrier activity
C	0005515	molecular_function	protein binding
C	0005576	cellular_component	extracellular region
C	0005615	cellular_component	extracellular space
C	0005829	cellular_component	cytosol
C	0005833	cellular_component	hemoglobin complex
C	0008217	biological_process	regulation of blood pressure
C	0015670	biological_process	carbon dioxide transport
C	0015671	biological_process	oxygen transport
C	0019825	molecular_function	oxygen binding
C	0020037	molecular_function	heme binding
C	0030185	biological_process	nitric oxide transport
C	0030492	molecular_function	hemoglobin binding
C	0031720	molecular_function	haptoglobin binding
C	0031721	molecular_function	hemoglobin alpha binding
C	0031838	cellular_component	haptoglobin-hemoglobin complex
C	0042542	biological_process	response to hydrogen peroxide
C	0042744	biological_process	hydrogen peroxide catabolic process
C	0043177	molecular_function	organic acid binding
C	0045429	biological_process	positive regulation of nitric oxide biosynthetic process
C	0046872	molecular_function	metal ion binding
C	0070062	cellular_component	extracellular exosome
C	0070293	biological_process	renal absorption
C	0070527	biological_process	platelet aggregation
C	0071682	cellular_component	endocytic vesicle lumen
C	0072562	cellular_component	blood microparticle
C	0097746	biological_process	blood vessel diameter maintenance
C	0098869	biological_process	cellular oxidant detoxification
C	1904724	cellular_component	tertiary granule lumen
C	1904813	cellular_component	ficolin-1-rich granule lumen
D	0004601	molecular_function	peroxidase activity
D	0005344	molecular_function	oxygen carrier activity
D	0005515	molecular_function	protein binding
D	0005576	cellular_component	extracellular region
D	0005615	cellular_component	extracellular space
D	0005829	cellular_component	cytosol
D	0005833	cellular_component	hemoglobin complex
D	0008217	biological_process	regulation of blood pressure
D	0015670	biological_process	carbon dioxide transport
D	0015671	biological_process	oxygen transport
D	0019825	molecular_function	oxygen binding
D	0020037	molecular_function	heme binding
D	0030185	biological_process	nitric oxide transport
D	0030492	molecular_function	hemoglobin binding
D	0031720	molecular_function	haptoglobin binding
D	0031721	molecular_function	hemoglobin alpha binding
D	0031838	cellular_component	haptoglobin-hemoglobin complex
D	0042542	biological_process	response to hydrogen peroxide
D	0042744	biological_process	hydrogen peroxide catabolic process
D	0043177	molecular_function	organic acid binding
D	0045429	biological_process	positive regulation of nitric oxide biosynthetic process
D	0046872	molecular_function	metal ion binding
D	0070062	cellular_component	extracellular exosome
D	0070293	biological_process	renal absorption
D	0070527	biological_process	platelet aggregation
D	0071682	cellular_component	endocytic vesicle lumen
D	0072562	cellular_component	blood microparticle
D	0097746	biological_process	blood vessel diameter maintenance
D	0098869	biological_process	cellular oxidant detoxification
D	1904724	cellular_component	tertiary granule lumen
D	1904813	cellular_component	ficolin-1-rich granule lumen

Functional Information from PDB Data

site_id	AC1
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 A 150

Chain	Residue
A	ASN139
A	HIS143
A	HIS146

---

site_id	AC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 B 151

Chain	Residue
B	LYS82
B	ASN139
B	HIS143
B	HIS146

---

site_id	AC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 D 152

Chain	Residue
D	HIS143
D	HIS146
C	ASN139
D	ASN139

---

site_id	AC4
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 C 153

Chain	Residue
C	HIS143
C	HIS146
D	ASN139

---

site_id	AC5
Number of Residues	12
Details	BINDING SITE FOR RESIDUE HEM A 147

Chain	Residue
A	PHE41
A	PHE42
A	PHE45
A	HIS63
A	LYS66
A	VAL67
A	ALA70
A	LEU88
A	HIS92
A	LEU96
A	ASN102
A	LEU141

---

site_id	AC6
Number of Residues	14
Details	BINDING SITE FOR RESIDUE HEM B 147

Chain	Residue
B	PHE41
B	PHE42
B	HIS63
B	LYS66
B	VAL67
B	ALA70
B	PHE71
B	HIS92
B	LEU96
B	ASN102
B	PHE103
B	LEU106
B	LEU141
B	HOH243

---

site_id	AC7
Number of Residues	11
Details	BINDING SITE FOR RESIDUE HEM C 147

Chain	Residue
C	PHE41
C	PHE42
C	HIS63
C	VAL67
C	ALA70
C	PHE71
C	HIS92
C	LEU96
C	ASN102
C	LEU106
C	LEU141

---

site_id	AC8
Number of Residues	11
Details	BINDING SITE FOR RESIDUE HEM D 147

Chain	Residue
D	PHE41
D	PHE42
D	HIS63
D	ALA70
D	PHE71
D	LEU88
D	HIS92
D	LEU96
D	ASN102
D	LEU106
D	LEU141

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	16
Details	BINDING:

Chain	Residue	Details
A	HIS2
C	LEU3
C	GLY83
C	LYS144
D	HIS2
D	LEU3
D	GLY83
D	LYS144
A	LEU3
A	GLY83
A	LYS144
B	HIS2
B	LEU3
B	GLY83
B	LYS144
C	HIS2

---

site_id	SWS_FT_FI2
Number of Residues	4
Details	BINDING: distal binding residue

Chain	Residue	Details
A	GLY64
B	GLY64
C	GLY64
D	GLY64

---

site_id	SWS_FT_FI3
Number of Residues	4
Details	BINDING: proximal binding residue

Chain	Residue	Details
A	CYS93
B	CYS93
C	CYS93
D	CYS93

---

site_id	SWS_FT_FI4
Number of Residues	76
Details	SITE: (Microbial infection) Cleavage; by N.americanus apr-2 => ECO:0000269|PubMed:12552433

Chain	Residue	Details
A	LYS8
A	LEU75
A	PHE85
A	CYS93
A	LEU105
A	VAL111
A	LYS120
A	THR123
A	ALA129
A	LEU141
A	TYR145
A	GLU26
B	LYS8
B	GLU26
B	ARG30
B	PRO36
B	THR38
B	GLY46
B	ALA53
B	ASN57
B	SER72
B	LEU75
A	ARG30
B	PHE85
B	CYS93
B	LEU105
B	VAL111
B	LYS120
B	THR123
B	ALA129
B	LEU141
B	TYR145
C	LYS8
A	PRO36
C	GLU26
C	ARG30
C	PRO36
C	THR38
C	GLY46
C	ALA53
C	ASN57
C	SER72
C	LEU75
C	PHE85
A	THR38
C	CYS93
C	LEU105
C	VAL111
C	LYS120
C	THR123
C	ALA129
C	LEU141
C	TYR145
D	LYS8
D	GLU26
A	GLY46
D	ARG30
D	PRO36
D	THR38
D	GLY46
D	ALA53
D	ASN57
D	SER72
D	LEU75
D	PHE85
D	CYS93
A	ALA53
D	LEU105
D	VAL111
D	LYS120
D	THR123
D	ALA129
D	LEU141
D	TYR145
A	ASN57
A	SER72

---

site_id	SWS_FT_FI5
Number of Residues	12
Details	SITE: Not glycated => ECO:0000269|PubMed:7358733

Chain	Residue	Details
A	VAL60
D	VAL60
D	GLY83
D	LEU96
A	GLY83
A	LEU96
B	VAL60
B	GLY83
B	LEU96
C	VAL60
C	GLY83
C	LEU96

---

site_id	SWS_FT_FI6
Number of Residues	4
Details	MOD_RES: N-pyruvate 2-iminyl-valine; in Hb A1b

Chain	Residue	Details
A	HIS2
B	HIS2
C	HIS2
D	HIS2

---

site_id	SWS_FT_FI7
Number of Residues	8
Details	MOD_RES: Phosphoserine => ECO:0007744|PubMed:24275569

Chain	Residue	Details
A	ALA10
A	PHE45
B	ALA10
B	PHE45
C	ALA10
C	PHE45
D	ALA10
D	PHE45

---

site_id	SWS_FT_FI8
Number of Residues	12
Details	MOD_RES: Phosphothreonine => ECO:0007744|PubMed:24275569

Chain	Residue	Details
A	ALA13
D	ALA13
D	PRO51
D	LEU88
A	PRO51
A	LEU88
B	ALA13
B	PRO51
B	LEU88
C	ALA13
C	PRO51
C	LEU88

---

site_id	SWS_FT_FI9
Number of Residues	8
Details	MOD_RES: N6-acetyllysine => ECO:0000269|PubMed:4531009

Chain	Residue	Details
A	VAL60
A	GLY83
B	VAL60
B	GLY83
C	VAL60
C	GLY83
D	VAL60
D	GLY83

---

site_id	SWS_FT_FI10
Number of Residues	4
Details	MOD_RES: S-nitrosocysteine => ECO:0000269|PubMed:8637569, ECO:0000269|PubMed:9843411

Chain	Residue	Details
A	ASP94
B	ASP94
C	ASP94
D	ASP94

---

site_id	SWS_FT_FI11
Number of Residues	4
Details	MOD_RES: N6-acetyllysine; alternate => ECO:0000269|PubMed:4531009

Chain	Residue	Details
A	TYR145
B	TYR145
C	TYR145
D	TYR145

---

site_id	SWS_FT_FI12
Number of Residues	4
Details	CARBOHYD: N-linked (Glc) (glycation) valine; in Hb A1c => ECO:0000269|PubMed:635569

Chain	Residue	Details
A	HIS2
B	HIS2
C	HIS2
D	HIS2

---

site_id	SWS_FT_FI13
Number of Residues	16
Details	CARBOHYD: N-linked (Glc) (glycation) lysine => ECO:0000269|PubMed:7358733

Chain	Residue	Details
A	SER9
C	VAL18
C	VAL67
C	GLU121
D	SER9
D	VAL18
D	VAL67
D	GLU121
A	VAL18
A	VAL67
A	GLU121
B	SER9
B	VAL18
B	VAL67
B	GLU121
C	SER9

---

site_id	SWS_FT_FI14
Number of Residues	4
Details	CARBOHYD: N-linked (Glc) (glycation) lysine; alternate => ECO:0000269|PubMed:7358733

Chain	Residue	Details
A	TYR145
B	TYR145
C	TYR145
D	TYR145

---