1XG3

Crystal structure of the C123S 2-methylisocitrate lyase mutant from Escherichia coli in complex with the reaction product, Mg(II)-pyruvate and succinate

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0000287	molecular_function	magnesium ion binding
A	0003824	molecular_function	catalytic activity
A	0016829	molecular_function	lyase activity
A	0019629	biological_process	propionate catabolic process, 2-methylcitrate cycle
A	0046421	molecular_function	methylisocitrate lyase activity
A	0046872	molecular_function	metal ion binding
B	0000287	molecular_function	magnesium ion binding
B	0003824	molecular_function	catalytic activity
B	0016829	molecular_function	lyase activity
B	0019629	biological_process	propionate catabolic process, 2-methylcitrate cycle
B	0046421	molecular_function	methylisocitrate lyase activity
B	0046872	molecular_function	metal ion binding
C	0000287	molecular_function	magnesium ion binding
C	0003824	molecular_function	catalytic activity
C	0016829	molecular_function	lyase activity
C	0019629	biological_process	propionate catabolic process, 2-methylcitrate cycle
C	0046421	molecular_function	methylisocitrate lyase activity
C	0046872	molecular_function	metal ion binding
D	0000287	molecular_function	magnesium ion binding
D	0003824	molecular_function	catalytic activity
D	0016829	molecular_function	lyase activity
D	0019629	biological_process	propionate catabolic process, 2-methylcitrate cycle
D	0046421	molecular_function	methylisocitrate lyase activity
D	0046872	molecular_function	metal ion binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	5
Details	BINDING SITE FOR RESIDUE MG A 2101

Chain	Residue
A	ASP85
A	PYR2105
A	HOH2354
A	HOH2355
A	HOH2356

---

site_id	AC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE MG B 2201

Chain	Residue
B	HOH2483
B	ASP85
B	PYR2205
B	HOH2481
B	HOH2482

---

site_id	AC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE MG C 2301

Chain	Residue
C	ASP85
C	PYR2305
C	HOH2570
C	HOH2571
C	HOH2572

---

site_id	AC4
Number of Residues	5
Details	BINDING SITE FOR RESIDUE MG D 2401

Chain	Residue
D	ASP85
D	PYR2405
D	HOH2671
D	HOH2672
D	HOH2673

---

site_id	AC5
Number of Residues	11
Details	BINDING SITE FOR RESIDUE PYR A 2105

Chain	Residue
A	TYR43
A	SER45
A	GLY46
A	GLY47
A	ASP85
A	ARG158
A	PRO236
A	MG2101
A	SIN2106
A	HOH2354
A	HOH2355

---

site_id	AC6
Number of Residues	13
Details	BINDING SITE FOR RESIDUE SIN A 2106

Chain	Residue
A	SER123
A	GLY124
A	HIS125
A	ARG158
A	GLU188
A	ASN210
A	THR212
A	ARG241
A	PYR2105
A	HOH2210
A	HOH2241
A	HOH2355
B	ARG270

---

site_id	AC7
Number of Residues	10
Details	BINDING SITE FOR RESIDUE PYR B 2205

Chain	Residue
B	TYR43
B	SER45
B	GLY46
B	GLY47
B	ASP85
B	ARG158
B	PRO236
B	MG2201
B	SIN2206
B	HOH2481

---

site_id	AC8
Number of Residues	12
Details	BINDING SITE FOR RESIDUE SIN B 2206

Chain	Residue
A	ARG270
B	SER123
B	GLY124
B	HIS125
B	ARG158
B	GLU188
B	ASN210
B	THR212
B	ARG241
B	PYR2205
B	HOH2305
B	HOH2482

---

site_id	AC9
Number of Residues	10
Details	BINDING SITE FOR RESIDUE PYR C 2305

Chain	Residue
C	TYR43
C	SER45
C	GLY46
C	GLY47
C	ASP85
C	ARG158
C	ASN210
C	PRO236
C	MG2301
C	HOH2525

---

site_id	BC1
Number of Residues	11
Details	BINDING SITE FOR RESIDUE PYR D 2405

Chain	Residue
D	TYR43
D	SER45
D	GLY46
D	GLY47
D	ASP85
D	ARG158
D	PRO236
D	MG2401
D	SIN2406
D	HOH2671
D	HOH2672

---

site_id	BC2
Number of Residues	13
Details	BINDING SITE FOR RESIDUE SIN D 2406

Chain	Residue
D	HOH2672
C	ARG270
D	SER123
D	GLY124
D	HIS125
D	ARG158
D	GLU188
D	ASN210
D	THR212
D	ARG241
D	PYR2405
D	HOH2458
D	HOH2509

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	28
Details	BINDING: BINDING => ECO:0000255|HAMAP-Rule:MF_01939, ECO:0000269|PubMed:15723538

Chain	Residue	Details
A	GLY46
B	THR159
B	ALA189
B	ILE211
B	ALA242
B	ASN271
C	GLY46
C	GLY124
C	THR159
C	ALA189
C	ILE211
A	GLY124
C	ALA242
C	ASN271
D	GLY46
D	GLY124
D	THR159
D	ALA189
D	ILE211
D	ALA242
D	ASN271
A	THR159
A	ALA189
A	ILE211
A	ALA242
A	ASN271
B	GLY46
B	GLY124

---

site_id	SWS_FT_FI2
Number of Residues	8
Details	BINDING: BINDING => ECO:0000255|HAMAP-Rule:MF_01939, ECO:0000269|PubMed:12706720, ECO:0000269|PubMed:15723538

Chain	Residue	Details
A	ALA86
A	ILE88
B	ALA86
B	ILE88
C	ALA86
C	ILE88
D	ALA86
D	ILE88

---

Catalytic Information from CSA

site_id	MCSA1
Number of Residues	10
Details	M-CSA 182

Chain	Residue	Details
A	TYR43	proton acceptor, proton donor
A	ASN210	electrostatic stabiliser, hydrogen bond donor
A	ASP58	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
A	ASP85	metal ligand
A	ASP87	metal ligand
A	HIS113	proton acceptor, proton donor, proton relay
A	GLU115	proton acceptor, proton donor, proton relay
A	SER123	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
A	ARG158	electrostatic stabiliser, hydrogen bond donor, proton acceptor, proton donor
A	GLU188	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor

---

site_id	MCSA2
Number of Residues	10
Details	M-CSA 182

Chain	Residue	Details
B	TYR43	proton acceptor, proton donor
B	ASN210	electrostatic stabiliser, hydrogen bond donor
B	ASP58	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
B	ASP85	metal ligand
B	ASP87	metal ligand
B	HIS113	proton acceptor, proton donor, proton relay
B	GLU115	proton acceptor, proton donor, proton relay
B	SER123	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
B	ARG158	electrostatic stabiliser, hydrogen bond donor, proton acceptor, proton donor
B	GLU188	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor

---

site_id	MCSA3
Number of Residues	10
Details	M-CSA 182

Chain	Residue	Details
C	TYR43	proton acceptor, proton donor
C	ASN210	electrostatic stabiliser, hydrogen bond donor
C	ASP58	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
C	ASP85	metal ligand
C	ASP87	metal ligand
C	HIS113	proton acceptor, proton donor, proton relay
C	GLU115	proton acceptor, proton donor, proton relay
C	SER123	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
C	ARG158	electrostatic stabiliser, hydrogen bond donor, proton acceptor, proton donor
C	GLU188	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor

---

site_id	MCSA4
Number of Residues	10
Details	M-CSA 182

Chain	Residue	Details
D	TYR43	proton acceptor, proton donor
D	ASN210	electrostatic stabiliser, hydrogen bond donor
D	ASP58	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
D	ASP85	metal ligand
D	ASP87	metal ligand
D	HIS113	proton acceptor, proton donor, proton relay
D	GLU115	proton acceptor, proton donor, proton relay
D	SER123	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
D	ARG158	electrostatic stabiliser, hydrogen bond donor, proton acceptor, proton donor
D	GLU188	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor

---