6CHO

Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-2-((1-(3-(4-methoxyphenoxy)phenyl)ethyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0003824	molecular_function	catalytic activity
A	0004595	molecular_function	pantetheine-phosphate adenylyltransferase activity
A	0005515	molecular_function	protein binding
A	0005524	molecular_function	ATP binding
A	0005737	cellular_component	cytoplasm
A	0009058	biological_process	biosynthetic process
A	0015937	biological_process	coenzyme A biosynthetic process
A	0016779	molecular_function	nucleotidyltransferase activity
A	0042802	molecular_function	identical protein binding
B	0003824	molecular_function	catalytic activity
B	0004595	molecular_function	pantetheine-phosphate adenylyltransferase activity
B	0005515	molecular_function	protein binding
B	0005524	molecular_function	ATP binding
B	0005737	cellular_component	cytoplasm
B	0009058	biological_process	biosynthetic process
B	0015937	biological_process	coenzyme A biosynthetic process
B	0016779	molecular_function	nucleotidyltransferase activity
B	0042802	molecular_function	identical protein binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	16
Details	binding site for residue F14 A 201

Chain	Residue
A	THR10
A	ASN106
A	GLU134
A	HIS138
A	PG4205
A	HOH312
A	HOH348
A	HOH377
A	ALA37
A	SER71
A	ASP72
A	LEU73
A	MET74
A	ARG88
A	GLU99
A	LEU102

---

site_id	AC2
Number of Residues	6
Details	binding site for residue SO4 A 202

Chain	Residue
A	SER121
A	LYS122
A	HOH310
A	HOH313
B	HIS104
B	ARG107

---

site_id	AC3
Number of Residues	8
Details	binding site for residue SO4 A 203

Chain	Residue
A	HIS18
A	ARG91
A	SER128
A	SER129
A	HOH306
A	HOH326
A	HOH353
A	HOH407

---

site_id	AC4
Number of Residues	6
Details	binding site for residue SO4 A 204

Chain	Residue
A	SER39
A	PRO40
A	SER41
A	ARG137
A	HIS138
A	HOH347

---

site_id	AC5
Number of Residues	6
Details	binding site for residue PG4 A 205

Chain	Residue
A	LYS42
A	TYR98
A	GLU99
A	F14201
A	HOH325
A	HOH398

---

site_id	AC6
Number of Residues	4
Details	binding site for residue PG4 A 206

Chain	Residue
A	ASN16
A	ARG24
A	GLN27
A	HOH361

---

site_id	AC7
Number of Residues	6
Details	binding site for residue SO4 A 207

Chain	Residue
A	THR26
A	GLN27
A	MET28
A	PHE29
A	ASP30
B	MET1

---

site_id	AC8
Number of Residues	15
Details	binding site for residue F14 B 201

Chain	Residue
B	PRO8
B	THR10
B	ALA37
B	SER39
B	SER71
B	ASP72
B	LEU73
B	MET74
B	ARG88
B	ASN106
B	GLU134
B	PG4205
B	HOH324
B	HOH343
B	HOH389

---

site_id	AC9
Number of Residues	7
Details	binding site for residue SO4 B 202

Chain	Residue
A	HIS104
A	ARG107
B	SER121
B	LYS122
B	HOH301
B	HOH302
B	HOH312

---

site_id	AD1
Number of Residues	8
Details	binding site for residue SO4 B 203

Chain	Residue
B	HIS18
B	ARG91
B	SER128
B	SER129
B	HOH305
B	HOH306
B	HOH316
B	HOH344

---

site_id	AD2
Number of Residues	4
Details	binding site for residue PG4 B 204

Chain	Residue
B	ASN16
B	ARG24
B	TRP124
B	HOH320

---

site_id	AD3
Number of Residues	4
Details	binding site for residue PG4 B 205

Chain	Residue
B	TYR98
B	LEU102
B	F14201
B	HOH324

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	10
Details	BINDING: BINDING => ECO:0000269|PubMed:11812124, ECO:0007744|PDB:1GN8

Chain	Residue	Details
A	TYR7
B	TRP124
A	HIS18
A	GLY89
A	GLU99
A	TRP124
B	TYR7
B	HIS18
B	GLY89
B	GLU99

---

site_id	SWS_FT_FI2
Number of Residues	6
Details	BINDING: BINDING => ECO:0000269|PubMed:11812124, ECO:0000269|PubMed:12837781, ECO:0007744|PDB:1H1T, ECO:0007744|PDB:1QJC

Chain	Residue	Details
A	THR10
A	LYS42
A	MET74
B	THR10
B	LYS42
B	MET74

---

site_id	SWS_FT_FI3
Number of Residues	2
Details	BINDING: BINDING => ECO:0000269|PubMed:11812124, ECO:0007744|PDB:1QJC

Chain	Residue	Details
A	ARG88
B	ARG88

---

site_id	SWS_FT_FI4
Number of Residues	2
Details	SITE: Transition state stabilizer => ECO:0000305|PubMed:11812124

Chain	Residue	Details
A	HIS18
B	HIS18

---

Catalytic Information from CSA

site_id	MCSA1
Number of Residues	4
Details	M-CSA 299

Chain	Residue	Details
A	HIS18	electrostatic stabiliser, hydrogen bond donor
A	LYS42	attractive charge-charge interaction, electrostatic stabiliser
A	ARG91	attractive charge-charge interaction, electrostatic stabiliser
A	SER129	electrostatic stabiliser, hydrogen bond donor

---

site_id	MCSA2
Number of Residues	4
Details	M-CSA 299

Chain	Residue	Details
B	HIS18	electrostatic stabiliser, hydrogen bond donor
B	LYS42	attractive charge-charge interaction, electrostatic stabiliser
B	ARG91	attractive charge-charge interaction, electrostatic stabiliser
B	SER129	electrostatic stabiliser, hydrogen bond donor

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