2FVL

Crystal structure of human 3-alpha hydroxysteroid/dihydrodiol dehydrogenase (AKR1C4) complexed with NADP+

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0001523	biological_process	retinoid metabolic process
A	0001758	molecular_function	retinal dehydrogenase (NAD+) activity
A	0004032	molecular_function	aldose reductase (NADPH) activity
A	0004303	molecular_function	estradiol 17-beta-dehydrogenase [NAD(P)+] activity
A	0005515	molecular_function	protein binding
A	0005737	cellular_component	cytoplasm
A	0005829	cellular_component	cytosol
A	0006066	biological_process	alcohol metabolic process
A	0006629	biological_process	lipid metabolic process
A	0006693	biological_process	prostaglandin metabolic process
A	0006699	biological_process	bile acid biosynthetic process
A	0008106	molecular_function	alcohol dehydrogenase (NADP+) activity
A	0008202	biological_process	steroid metabolic process
A	0008209	biological_process	androgen metabolic process
A	0009055	molecular_function	electron transfer activity
A	0015125	molecular_function	bile acid transmembrane transporter activity
A	0015721	biological_process	bile acid and bile salt transport
A	0016491	molecular_function	oxidoreductase activity
A	0016655	molecular_function	oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor
A	0032052	molecular_function	bile acid binding
A	0032787	biological_process	monocarboxylic acid metabolic process
A	0042445	biological_process	hormone metabolic process
A	0042448	biological_process	progesterone metabolic process
A	0044597	biological_process	daunorubicin metabolic process
A	0044598	biological_process	doxorubicin metabolic process
A	0047023	molecular_function	androsterone dehydrogenase [NAD(P)+] activity
A	0047024	molecular_function	5-alpha-androstane-3-beta,17-beta-diol dehydrogenase (NADP+) activity
A	0047035	molecular_function	testosterone dehydrogenase (NAD+) activity
A	0047044	molecular_function	androstan-3-alpha,17-beta-diol dehydrogenase (NAD+) activity
A	0047045	molecular_function	testosterone dehydrogenase (NADP+) activity
A	0047086	molecular_function	ketosteroid monooxygenase activity
A	0047743	molecular_function	chlordecone reductase activity
A	0070062	cellular_component	extracellular exosome
A	0071395	biological_process	cellular response to jasmonic acid stimulus
A	0140169	molecular_function	3-alpha-hydroxysteroid 3-dehydrogenase [NAD(P)+] activity
B	0001523	biological_process	retinoid metabolic process
B	0001758	molecular_function	retinal dehydrogenase (NAD+) activity
B	0004032	molecular_function	aldose reductase (NADPH) activity
B	0004303	molecular_function	estradiol 17-beta-dehydrogenase [NAD(P)+] activity
B	0005515	molecular_function	protein binding
B	0005737	cellular_component	cytoplasm
B	0005829	cellular_component	cytosol
B	0006066	biological_process	alcohol metabolic process
B	0006629	biological_process	lipid metabolic process
B	0006693	biological_process	prostaglandin metabolic process
B	0006699	biological_process	bile acid biosynthetic process
B	0008106	molecular_function	alcohol dehydrogenase (NADP+) activity
B	0008202	biological_process	steroid metabolic process
B	0008209	biological_process	androgen metabolic process
B	0009055	molecular_function	electron transfer activity
B	0015125	molecular_function	bile acid transmembrane transporter activity
B	0015721	biological_process	bile acid and bile salt transport
B	0016491	molecular_function	oxidoreductase activity
B	0016655	molecular_function	oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor
B	0032052	molecular_function	bile acid binding
B	0032787	biological_process	monocarboxylic acid metabolic process
B	0042445	biological_process	hormone metabolic process
B	0042448	biological_process	progesterone metabolic process
B	0044597	biological_process	daunorubicin metabolic process
B	0044598	biological_process	doxorubicin metabolic process
B	0047023	molecular_function	androsterone dehydrogenase [NAD(P)+] activity
B	0047024	molecular_function	5-alpha-androstane-3-beta,17-beta-diol dehydrogenase (NADP+) activity
B	0047035	molecular_function	testosterone dehydrogenase (NAD+) activity
B	0047044	molecular_function	androstan-3-alpha,17-beta-diol dehydrogenase (NAD+) activity
B	0047045	molecular_function	testosterone dehydrogenase (NADP+) activity
B	0047086	molecular_function	ketosteroid monooxygenase activity
B	0047743	molecular_function	chlordecone reductase activity
B	0070062	cellular_component	extracellular exosome
B	0071395	biological_process	cellular response to jasmonic acid stimulus
B	0140169	molecular_function	3-alpha-hydroxysteroid 3-dehydrogenase [NAD(P)+] activity
C	0001523	biological_process	retinoid metabolic process
C	0001758	molecular_function	retinal dehydrogenase (NAD+) activity
C	0004032	molecular_function	aldose reductase (NADPH) activity
C	0004303	molecular_function	estradiol 17-beta-dehydrogenase [NAD(P)+] activity
C	0005515	molecular_function	protein binding
C	0005737	cellular_component	cytoplasm
C	0005829	cellular_component	cytosol
C	0006066	biological_process	alcohol metabolic process
C	0006629	biological_process	lipid metabolic process
C	0006693	biological_process	prostaglandin metabolic process
C	0006699	biological_process	bile acid biosynthetic process
C	0008106	molecular_function	alcohol dehydrogenase (NADP+) activity
C	0008202	biological_process	steroid metabolic process
C	0008209	biological_process	androgen metabolic process
C	0009055	molecular_function	electron transfer activity
C	0015125	molecular_function	bile acid transmembrane transporter activity
C	0015721	biological_process	bile acid and bile salt transport
C	0016491	molecular_function	oxidoreductase activity
C	0016655	molecular_function	oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor
C	0032052	molecular_function	bile acid binding
C	0032787	biological_process	monocarboxylic acid metabolic process
C	0042445	biological_process	hormone metabolic process
C	0042448	biological_process	progesterone metabolic process
C	0044597	biological_process	daunorubicin metabolic process
C	0044598	biological_process	doxorubicin metabolic process
C	0047023	molecular_function	androsterone dehydrogenase [NAD(P)+] activity
C	0047024	molecular_function	5-alpha-androstane-3-beta,17-beta-diol dehydrogenase (NADP+) activity
C	0047035	molecular_function	testosterone dehydrogenase (NAD+) activity
C	0047044	molecular_function	androstan-3-alpha,17-beta-diol dehydrogenase (NAD+) activity
C	0047045	molecular_function	testosterone dehydrogenase (NADP+) activity
C	0047086	molecular_function	ketosteroid monooxygenase activity
C	0047743	molecular_function	chlordecone reductase activity
C	0070062	cellular_component	extracellular exosome
C	0071395	biological_process	cellular response to jasmonic acid stimulus
C	0140169	molecular_function	3-alpha-hydroxysteroid 3-dehydrogenase [NAD(P)+] activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	32
Details	BINDING SITE FOR RESIDUE NAP A 1001

Chain	Residue
A	GLY22
A	HIS216
A	SER217
A	ALA218
A	LEU219
A	GLY220
A	THR221
A	GLN222
A	ALA253
A	LEU268
A	LYS270
A	THR23
A	SER271
A	TYR272
A	ARG276
A	GLU279
A	ASN280
A	HOH1052
A	HOH1059
A	HOH1084
A	HOH1102
A	HOH1232
A	TYR24
A	HOH1262
C	HOH1169
C	HOH1210
A	ASP50
A	TYR55
A	HIS117
A	SER166
A	ASN167
A	GLN190

---

site_id	AC2
Number of Residues	31
Details	BINDING SITE FOR RESIDUE NAP C 1002

Chain	Residue
C	GLY22
C	THR23
C	TYR24
C	ASP50
C	TYR55
C	HIS117
C	SER166
C	ASN167
C	GLN190
C	HIS216
C	SER217
C	ALA218
C	LEU219
C	GLY220
C	THR221
C	GLN222
C	ALA253
C	LEU268
C	LYS270
C	SER271
C	TYR272
C	ARG276
C	GLU279
C	ASN280
C	HOH1015
C	HOH1018
C	HOH1042
C	HOH1123
C	HOH1156
C	HOH1179
C	HOH1279

---

site_id	AC3
Number of Residues	27
Details	BINDING SITE FOR RESIDUE NAP B 1003

Chain	Residue
B	GLY22
B	THR23
B	TYR24
B	ASP50
B	TYR55
B	HIS117
B	SER166
B	ASN167
B	GLN190
B	HIS216
B	SER217
B	ALA218
B	LEU219
B	GLY220
B	THR221
B	GLN222
B	ALA253
B	LEU268
B	LYS270
B	SER271
B	TYR272
B	ASN273
B	ARG276
B	GLU279
B	ASN280
B	HOH1133
B	HOH1142

---

Functional Information from PROSITE/UniProt

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

Chain	Residue	Details
A	MET151-PHE168

---

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

Chain	Residue	Details
A	LEU268-VAL283

---

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

Chain	Residue	Details
A	GLY45-GLY62

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	3
Details	Active site: {"description":"Proton donor","evidences":[{"evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	66
Details	Binding site: {"evidences":[{"source":"Reference","evidenceCode":"ECO:0000269","citation":{"citationType":"submission","publicationDate":"FEB-2006","submissionDatabase":"PDB data bank","title":"Crystal structure of human 3-alpha hydroxysteroid/dihydrodiol dehydrogenase (AKR1C4) complexed with NADP+.","authoringGroup":["Structural genomics consortium (SGC)"]}}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	3
Details	Binding site: {"evidences":[{"evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	3
Details	Site: {"description":"Important for substrate specificity","evidences":[{"evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	3
Details	Site: {"description":"Lowers pKa of active site Tyr","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	LYS84
A	HIS117
A	ASP50
A	TYR55

---

site_id	CSA2
Number of Residues	4
Details	Annotated By Reference To The Literature 1mrq

Chain	Residue	Details
B	LYS84
B	HIS117
B	ASP50
B	TYR55

---

site_id	CSA3
Number of Residues	4
Details	Annotated By Reference To The Literature 1mrq

Chain	Residue	Details
C	LYS84
C	HIS117
C	ASP50
C	TYR55

---

site_id	CSA4
Number of Residues	2
Details	Annotated By Reference To The Literature 1mrq

Chain	Residue	Details
A	LYS84
A	TYR55

---

site_id	CSA5
Number of Residues	2
Details	Annotated By Reference To The Literature 1mrq

Chain	Residue	Details
B	LYS84
B	TYR55

---

site_id	CSA6
Number of Residues	2
Details	Annotated By Reference To The Literature 1mrq

Chain	Residue	Details
C	LYS84
C	TYR55

---