8JP2

Crystal structure of AKR1C1 in complex with DFV

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

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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

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site_id	SWS_FT_FI3
Number of Residues	3
Details	BINDING:

Chain	Residue	Details
A	TYR24
A	HIS222
A	TRP227

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

Chain	Residue	Details
A	HIS117

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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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