3FX4

Porcine aldehyde reductase in ternary complex with inhibitor

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004032	molecular_function	aldose reductase (NADPH) activity
A	0004745	molecular_function	all-trans-retinol dehydrogenase (NAD+) activity
A	0005829	cellular_component	cytosol
A	0006629	biological_process	lipid metabolic process
A	0008106	molecular_function	alcohol dehydrogenase (NADP+) activity
A	0016324	cellular_component	apical plasma membrane
A	0016491	molecular_function	oxidoreductase activity
A	0019853	biological_process	L-ascorbic acid biosynthetic process
A	0042840	biological_process	D-glucuronate catabolic process
A	0046185	biological_process	aldehyde catabolic process
A	0047655	molecular_function	allyl-alcohol dehydrogenase activity
A	0047939	molecular_function	L-glucuronate reductase activity
A	0047941	molecular_function	glucuronolactone reductase activity
A	0047956	molecular_function	glycerol dehydrogenase (NADP+) activity
A	0110095	biological_process	cellular detoxification of aldehyde
A	0160163	molecular_function	S-nitrosoglutathione reductase (NADPH) activity
A	1990002	molecular_function	methylglyoxal reductase (NADPH) (acetol producing) activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	7
Details	BINDING SITE FOR RESIDUE SO4 A 361

Chain	Residue
A	ARG251
A	LYS257
A	PHE277
A	HOH442
A	HOH492
A	HOH538
A	HOH553

---

site_id	AC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 A 362

Chain	Residue
A	ASP278
A	HOH329
A	HOH517
A	HOH575
A	ARG167
A	GLN275

---

site_id	AC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 A 363

Chain	Residue
A	HIS9
A	LEU173
A	SER174
A	VAL175
A	ALA176
A	ARG179

---

site_id	AC4
Number of Residues	36
Details	BINDING SITE FOR RESIDUE NAP A 350

Chain	Residue
A	GLY20
A	THR21
A	TRP22
A	ASP45
A	TYR50
A	HIS113
A	SER162
A	ASN163
A	GLN184
A	TYR210
A	SER211
A	PRO212
A	LEU213
A	GLY214
A	SER215
A	ASP217
A	ALA246
A	ILE261
A	PRO262
A	LYS263
A	SER264
A	VAL265
A	THR266
A	ARG269
A	GLN272
A	ASN273
A	HOH393
A	HOH393
A	FX4401
A	HOH415
A	HOH435
A	HOH452
A	HOH453
A	HOH528
A	HOH586
A	HOH635

---

site_id	AC5
Number of Residues	13
Details	BINDING SITE FOR RESIDUE FX4 A 401

Chain	Residue
A	TRP22
A	ILE49
A	TYR50
A	HIS113
A	ARG218
A	ALA219
A	PHE298
A	ILE299
A	VAL300
A	MET302
A	NAP350
A	HOH377
A	HOH607

---

Functional Information from PROSITE/UniProt

site_id	PS00062
Number of Residues	18
Details	ALDOKETO_REDUCTASE_2 Aldo/keto reductase family signature 2. LealvakglVRALGLSNF

Chain	Residue	Details
A	LEU147-PHE164

---

site_id	PS00063
Number of Residues	16
Details	ALDOKETO_REDUCTASE_3 Aldo/keto reductase family putative active site signature. IPKSVTpsRIlQNiQV

Chain	Residue	Details
A	ILE261-VAL276

---

site_id	PS00798
Number of Residues	18
Details	ALDOKETO_REDUCTASE_1 Aldo/keto reductase family signature 1. GYRHIDCAaiygnEleIG

Chain	Residue	Details
A	GLY40-GLY57

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	Active site: {"description":"Proton donor","evidences":[{"source":"PubMed","id":"11306083","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"7552731","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	9
Details	Binding site: {"evidences":[{"source":"UniProtKB","id":"O60218","evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	15
Details	Binding site: {"evidences":[{"source":"PubMed","id":"11306083","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1HQT","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"PubMed","id":"11306083","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"3CV7","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	1
Details	Site: {"description":"Lowers pKa of active site Tyr","evidences":[{"source":"UniProtKB","id":"P14550","evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI6
Number of Residues	1
Details	Modified residue: {"description":"N-acetylalanine","evidences":[{"source":"UniProtKB","id":"P14550","evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI7
Number of Residues	1
Details	Modified residue: {"description":"Phosphoserine","evidences":[{"source":"UniProtKB","id":"P51635","evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI8
Number of Residues	1
Details	Modified residue: {"description":"N6-succinyllysine; alternate","evidences":[{"source":"UniProtKB","id":"Q9JII6","evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI9
Number of Residues	1
Details	Modified residue: {"description":"N6-succinyllysine","evidences":[{"source":"UniProtKB","id":"Q9JII6","evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI10
Number of Residues	1
Details	Modified residue: {"description":"Phosphoserine","evidences":[{"source":"UniProtKB","id":"P14550","evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

Catalytic Information from CSA

site_id	CSA1
Number of Residues	4
Details	Annotated By Reference To The Literature 1mrq

Chain	Residue	Details
A	LYS80
A	HIS113
A	ASP45
A	TYR50

---

site_id	CSA2
Number of Residues	2
Details	Annotated By Reference To The Literature 1mrq

Chain	Residue	Details
A	LYS80
A	TYR50

---