3LE8

Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.70 Angstrom resolution in complex with 2-(2-((benzofuran-2-carboxamido)methyl)-5-methoxy-1H-indol-1-yl)acetic acid

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0000287	molecular_function	magnesium ion binding
A	0004592	molecular_function	pantoate-beta-alanine ligase activity
A	0005515	molecular_function	protein binding
A	0005524	molecular_function	ATP binding
A	0005737	cellular_component	cytoplasm
A	0005829	cellular_component	cytosol
A	0015940	biological_process	pantothenate biosynthetic process
A	0016874	molecular_function	ligase activity
A	0019482	biological_process	beta-alanine metabolic process
A	0030145	molecular_function	manganese ion binding
A	0046872	molecular_function	metal ion binding
B	0000287	molecular_function	magnesium ion binding
B	0004592	molecular_function	pantoate-beta-alanine ligase activity
B	0005515	molecular_function	protein binding
B	0005524	molecular_function	ATP binding
B	0005737	cellular_component	cytoplasm
B	0005829	cellular_component	cytosol
B	0015940	biological_process	pantothenate biosynthetic process
B	0016874	molecular_function	ligase activity
B	0019482	biological_process	beta-alanine metabolic process
B	0030145	molecular_function	manganese ion binding
B	0046872	molecular_function	metal ion binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	20
Details	BINDING SITE FOR RESIDUE 2B5 A 301

Chain	Residue
A	PRO38
A	LYS160
A	GLN164
A	PRO185
A	THR186
A	VAL187
A	MET195
A	SER196
A	SER197
A	HOH440
A	HOH462
A	THR39
A	HOH533
A	MET40
A	HIS44
A	GLY46
A	HIS47
A	LEU50
A	VAL143
A	PHE157

---

site_id	AC2
Number of Residues	9
Details	BINDING SITE FOR RESIDUE EDO A 302

Chain	Residue
A	MET109
A	TYR110
A	GLY113
A	LEU114
A	ARG115
A	THR116
A	THR117
A	LYS145
B	ASP174

---

site_id	AC3
Number of Residues	2
Details	BINDING SITE FOR RESIDUE EDO A 303

Chain	Residue
A	PRO111
A	ASP112

---

site_id	AC4
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GOL A 304

Chain	Residue
A	MET71
A	LEU114
A	THR134
A	HOH627

---

site_id	AC5
Number of Residues	2
Details	BINDING SITE FOR RESIDUE EDO A 305

Chain	Residue
A	MET71
A	LEU114

---

site_id	AC6
Number of Residues	2
Details	BINDING SITE FOR RESIDUE EDO A 306

Chain	Residue
A	LEU252
A	HOH467

---

site_id	AC7
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EOH A 307

Chain	Residue
A	ALA226
B	ALA208
B	ALA209
B	VAL211

---

site_id	AC8
Number of Residues	3
Details	BINDING SITE FOR RESIDUE EDO A 308

Chain	Residue
A	ASN176
A	HOH371
A	HOH506

---

site_id	AC9
Number of Residues	12
Details	BINDING SITE FOR RESIDUE 2B5 B 301

Chain	Residue
B	PRO38
B	THR39
B	MET40
B	HIS44
B	GLY46
B	HIS47
B	VAL143
B	PRO185
B	VAL187
B	MET195
B	SER196
B	HOH479

---

site_id	BC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL B 302

Chain	Residue
A	LEU114
A	ARG115
A	THR117
B	GLN119
B	PRO120
B	GLY121

---

site_id	BC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL B 303

Chain	Residue
A	ARG169
A	ALA173
B	ARG115
B	HOH391
B	HOH501
B	HOH530

---

site_id	BC3
Number of Residues	8
Details	BINDING SITE FOR RESIDUE GOL B 304

Chain	Residue
A	GLN148
A	ARG151
B	LEU147
B	GLN148
B	LEU177
B	ASP178
B	VAL179
B	HOH371

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	2
Details	ACT_SITE: Proton donor

Chain	Residue	Details
A	HIS47
B	HIS47

---

site_id	SWS_FT_FI2
Number of Residues	8
Details	BINDING: BINDING => ECO:0000269|PubMed:16460002

Chain	Residue	Details
A	MET40
A	GLY158
A	VAL187
A	MET195
B	MET40
B	GLY158
B	VAL187
B	MET195

---

site_id	SWS_FT_FI3
Number of Residues	10
Details	BINDING:

Chain	Residue	Details
A	GLN72
B	GLN164
A	ASP88
A	ASP89
A	GLN92
A	GLN164
B	GLN72
B	ASP88
B	ASP89
B	GLN92

---

site_id	SWS_FT_FI4
Number of Residues	2
Details	MOD_RES: N-acetylthreonine => ECO:0007744|PubMed:21969609

Chain	Residue	Details
A	ALA2
B	ALA2

---

Catalytic Information from CSA

site_id	MCSA1
Number of Residues	10
Details	M-CSA 229

Chain	Residue	Details
A	MET40	electrostatic stabiliser
A	ARG198	electrostatic stabiliser, hydrogen bond donor
A	HIS44	electrostatic stabiliser, hydrogen bond donor, van der waals interaction
A	HIS47	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, van der waals interaction
A	ASP88	metal ligand
A	ASP89	metal ligand
A	GLN92	metal ligand
A	LYS160	electrostatic stabiliser
A	SER196	electrostatic stabiliser, hydrogen bond donor
A	SER197	electrostatic stabiliser, hydrogen bond donor

---

site_id	MCSA2
Number of Residues	10
Details	M-CSA 229

Chain	Residue	Details
B	MET40	electrostatic stabiliser
B	ARG198	electrostatic stabiliser, hydrogen bond donor
B	HIS44	electrostatic stabiliser, hydrogen bond donor, van der waals interaction
B	HIS47	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, van der waals interaction
B	ASP88	metal ligand
B	ASP89	metal ligand
B	GLN92	metal ligand
B	LYS160	electrostatic stabiliser
B	SER196	electrostatic stabiliser, hydrogen bond donor
B	SER197	electrostatic stabiliser, hydrogen bond donor

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