5L4N

Leishmania major Pteridine reductase 1 (PTR1) in complex with compound 1

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004155	molecular_function	6,7-dihydropteridine reductase activity
A	0005829	cellular_component	cytosol
A	0006729	biological_process	tetrahydrobiopterin biosynthetic process
A	0016491	molecular_function	oxidoreductase activity
A	0031427	biological_process	response to methotrexate
A	0047040	molecular_function	pteridine reductase activity
B	0004155	molecular_function	6,7-dihydropteridine reductase activity
B	0005829	cellular_component	cytosol
B	0006729	biological_process	tetrahydrobiopterin biosynthetic process
B	0016491	molecular_function	oxidoreductase activity
B	0031427	biological_process	response to methotrexate
B	0047040	molecular_function	pteridine reductase activity
C	0004155	molecular_function	6,7-dihydropteridine reductase activity
C	0005829	cellular_component	cytosol
C	0006729	biological_process	tetrahydrobiopterin biosynthetic process
C	0016491	molecular_function	oxidoreductase activity
C	0031427	biological_process	response to methotrexate
C	0047040	molecular_function	pteridine reductase activity
D	0004155	molecular_function	6,7-dihydropteridine reductase activity
D	0005829	cellular_component	cytosol
D	0006729	biological_process	tetrahydrobiopterin biosynthetic process
D	0016491	molecular_function	oxidoreductase activity
D	0031427	biological_process	response to methotrexate
D	0047040	molecular_function	pteridine reductase activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	9
Details	binding site for residue 6QT A 601

Chain	Residue
A	ARG17
A	SER111
A	PHE113
A	TYR194
A	LEU226
A	LEU229
A	NDP602
A	HOH739
D	ARG287

---

site_id	AC2
Number of Residues	32
Details	binding site for residue NDP A 602

Chain	Residue
A	ARG17
A	LEU18
A	HIS36
A	TYR37
A	HIS38
A	ARG39
A	SER40
A	ALA64
A	ASP65
A	LEU66
A	SER67
A	ASN109
A	ALA110
A	SER111
A	SER112
A	ASP142
A	MET179
A	VAL180
A	ASP181
A	TYR194
A	LYS198
A	PRO224
A	GLY225
A	SER227
A	6QT601
A	HOH712
A	HOH718
A	HOH720
A	HOH724
A	HOH727
A	HOH742
A	HOH764

---

site_id	AC3
Number of Residues	4
Details	binding site for residue GOL A 603

Chain	Residue
A	TYR248
A	ARG250
C	GLN216
C	LYS270

---

site_id	AC4
Number of Residues	8
Details	binding site for residue 6QT B 601

Chain	Residue
B	ARG17
B	SER111
B	PHE113
B	TYR194
B	LEU226
B	NDP602
B	HOH711
C	ARG287

---

site_id	AC5
Number of Residues	31
Details	binding site for residue NDP B 602

Chain	Residue
B	ARG17
B	LEU18
B	TYR37
B	HIS38
B	ARG39
B	SER40
B	ALA64
B	ASP65
B	LEU66
B	SER67
B	ASN109
B	ALA110
B	SER111
B	SER112
B	ASP142
B	MET179
B	VAL180
B	ASP181
B	TYR194
B	LYS198
B	PRO224
B	GLY225
B	LEU226
B	SER227
B	6QT601
B	HOH719
B	HOH722
B	HOH723
B	HOH752
B	HOH758
B	HOH768

---

site_id	AC6
Number of Residues	2
Details	binding site for residue ACT B 603

Chain	Residue
B	ASP251
B	SER252

---

site_id	AC7
Number of Residues	28
Details	binding site for residue NDP C 301

Chain	Residue
C	SER112
C	ASP142
C	VAL180
C	ASP181
C	TYR194
C	LYS198
C	PRO224
C	GLY225
C	LEU226
C	SER227
C	HOH421
C	HOH445
C	HOH446
C	HOH453
C	HOH466
C	ARG17
C	LEU18
C	HIS36
C	TYR37
C	HIS38
C	ARG39
C	SER40
C	ALA64
C	ASP65
C	LEU66
C	ASN109
C	ALA110
C	SER111

---

site_id	AC8
Number of Residues	3
Details	binding site for residue PEG C 302

Chain	Residue
A	LYS270
C	TYR248
C	ARG250

---

site_id	AC9
Number of Residues	31
Details	binding site for residue NDP D 301

Chain	Residue
D	ARG17
D	LEU18
D	HIS36
D	TYR37
D	HIS38
D	ARG39
D	SER40
D	ALA64
D	ASP65
D	LEU66
D	SER67
D	ASN109
D	ALA110
D	SER111
D	SER112
D	ASP142
D	MET179
D	VAL180
D	ASP181
D	TYR194
D	LYS198
D	PRO224
D	GLY225
D	LEU226
D	SER227
D	HOH406
D	HOH415
D	HOH419
D	HOH468
D	HOH473
D	HOH474

---

site_id	AD1
Number of Residues	2
Details	binding site for residue PGE D 302

Chain	Residue
D	TYR248
D	ARG250

---

site_id	AD2
Number of Residues	1
Details	binding site for residue EDO D 303

Chain	Residue
D	LYS168

---

site_id	AD3
Number of Residues	3
Details	binding site for residue EDO D 304

Chain	Residue
D	ASN57
D	SER58
D	TRP100

---

site_id	AD4
Number of Residues	4
Details	binding site for residue EDO D 305

Chain	Residue
C	ARG20
C	THR50
D	ARG20
D	THR50

---

Functional Information from PROSITE/UniProt

site_id	PS00061
Number of Residues	29
Details	ADH_SHORT Short-chain dehydrogenases/reductases family signature. DamtnqpllgYtiYTMAKGALeGLTrSAA

Chain	Residue	Details
A	ASP181-ALA209

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	ACT_SITE: Proton acceptor

Chain	Residue	Details
A	TYR194
B	TYR194
C	TYR194
D	TYR194

---

site_id	SWS_FT_FI2
Number of Residues	4
Details	BINDING: BINDING => ECO:0000250

Chain	Residue	Details
A	ARG17
B	ARG17
C	ARG17
D	ARG17

---

site_id	SWS_FT_FI3
Number of Residues	4
Details	BINDING: BINDING => ECO:0000269|PubMed:11373620

Chain	Residue	Details
A	SER175
B	SER175
C	SER175
D	SER175

---