6IJX

Crystal Structure of AKR1C1 complexed with meclofenamic acid

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0001523	biological_process	retinoid metabolic process
A	0004032	molecular_function	aldose reductase (NADPH) activity
A	0004033	molecular_function	aldo-keto 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	0006629	biological_process	lipid metabolic process
A	0006693	biological_process	prostaglandin metabolic process
A	0006805	biological_process	xenobiotic metabolic process
A	0007586	biological_process	digestion
A	0008206	biological_process	bile acid metabolic process
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	0030283	molecular_function	testosterone dehydrogenase [NAD(P)+] activity
A	0030299	biological_process	intestinal cholesterol absorption
A	0030855	biological_process	epithelial cell differentiation
A	0031406	molecular_function	carboxylic acid binding
A	0032052	molecular_function	bile acid binding
A	0033703	molecular_function	3beta-hydroxy-5beta-steroid dehydrogenase activity
A	0033764	molecular_function	steroid dehydrogenase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
A	0035410	molecular_function	obsolete dihydrotestosterone 17-beta-dehydrogenase activity
A	0042448	biological_process	progesterone metabolic process
A	0042574	biological_process	retinal metabolic process
A	0042632	biological_process	cholesterol homeostasis
A	0044597	biological_process	daunorubicin metabolic process
A	0044598	biological_process	doxorubicin metabolic process
A	0046683	biological_process	response to organophosphorus
A	0047006	molecular_function	17-alpha,20-alpha-dihydroxypregn-4-en-3-one dehydrogenase activity
A	0047023	molecular_function	androsterone dehydrogenase activity
A	0047024	molecular_function	5alpha-androstane-3beta,17beta-diol dehydrogenase activity
A	0047042	molecular_function	androsterone dehydrogenase (B-specific) activity
A	0047044	molecular_function	androstan-3-alpha,17-beta-diol dehydrogenase activity
A	0047045	molecular_function	testosterone 17-beta-dehydrogenase (NADP+) activity
A	0047086	molecular_function	ketosteroid monooxygenase activity
A	0047115	molecular_function	trans-1,2-dihydrobenzene-1,2-diol dehydrogenase activity
A	0047718	molecular_function	indanol dehydrogenase activity
A	0070062	cellular_component	extracellular exosome
A	0071395	biological_process	cellular response to jasmonic acid stimulus
A	2000379	biological_process	positive regulation of reactive oxygen species metabolic process

Functional Information from PDB Data

site_id	AC1
Number of Residues	29
Details	binding site for residue NAP A 401

Chain	Residue
A	GLY22
A	SER217
A	ALA218
A	LEU219
A	GLY220
A	SER221
A	HIS222
A	ALA253
A	LEU268
A	LYS270
A	SER271
A	THR23
A	TYR272
A	ARG276
A	GLN279
A	ASN280
A	JMS402
A	HOH559
A	HOH561
A	HOH588
A	HOH606
A	HOH650
A	TYR24
A	ASP50
A	TYR55
A	SER166
A	ASN167
A	GLN190
A	TYR216

---

site_id	AC2
Number of Residues	10
Details	binding site for residue JMS A 402

Chain	Residue
A	TYR24
A	LEU54
A	TYR55
A	TRP86
A	HIS117
A	HIS222
A	TRP227
A	LEU308
A	ILE310
A	NAP401

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Functional Information from PROSITE/UniProt

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

Chain	Residue	Details
A	VAL151-PHE168

---

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

Chain	Residue	Details
A	LEU268-VAL283

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

Chain	Residue	Details
A	GLY45-GLY62

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Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	ACT_SITE: Proton donor => ECO:0000250

Chain	Residue	Details
A	TYR55

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site_id	SWS_FT_FI2
Number of Residues	6
Details	BINDING: BINDING => ECO:0000269|PubMed:12899831, ECO:0000269|PubMed:21414777

Chain	Residue	Details
A	GLY20
A	ASP50
A	SER166
A	GLN190
A	TYR216
A	LYS270

---

site_id	SWS_FT_FI3
Number of Residues	3
Details	BINDING:

Chain	Residue	Details
A	TYR24
A	HIS222
A	TRP227

---

site_id	SWS_FT_FI4
Number of Residues	1
Details	BINDING: BINDING => ECO:0000250

Chain	Residue	Details
A	HIS117

---

site_id	SWS_FT_FI5
Number of Residues	1
Details	SITE: Important for substrate specificity => ECO:0000250

Chain	Residue	Details
A	LEU54

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site_id	SWS_FT_FI6
Number of Residues	1
Details	SITE: Lowers pKa of active site Tyr => ECO:0000250

Chain	Residue	Details
A	LYS84

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site_id	SWS_FT_FI7
Number of Residues	1
Details	SITE: May be involved in the mediating step between the transformation of progesterone and the release of the cofactor

Chain	Residue	Details
A	HIS222

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Catalytic Information from CSA

site_id	MCSA1
Number of Residues	4
Details	M-CSA 858

Chain	Residue	Details
A	ASP50	electrostatic stabiliser
A	TYR55	proton shuttle (general acid/base)
A	LYS84	modifies pKa
A	HIS117	proton shuttle (general acid/base)

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