Structure of PDB 4l1x Chain A Binding Site BS02

Receptor Information

>4l1x Chain A (length=325) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SVDDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHH
IDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPA
LERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATW
EAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFN
QRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKH
KRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDG
LNRNVRYLTLDIFAGPPNYPFSDEY

Ligand information

Ligand ID

STR

InChI

InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1

InChIKey

RJKFOVLPORLFTN-LEKSSAKUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
ACDLabs 10.04	O=C4C=C2C(C1CCC3(C(C(=O)C)CCC3C1CC2)C)(C)CC4
CACTVS 3.341	CC(=O)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C
CACTVS 3.341	CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
OpenEye OEToolkits 1.5.0	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

Formula

C21 H30 O2

Name

PROGESTERONE

PDB chain

4l1x Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4l1x Human 3-alpha hydroxysteroid dehydrogenase type 3 (3 alpha-HSD3): The V54L mutation restricting the steroid alternative binding and enhancing the 20 alpha-HSD activity
Resolution	2.0 Å
Binding residue (original residue number in PDB)	Y24 V128 H222 W227 L308
Binding residue (residue number reindexed from 1)	Y26 V130 H224 W229 L310
Annotation score	5

Enzymatic activity

Catalytic site (original residue number in PDB)	D50 Y55 K84 H117
Catalytic site (residue number reindexed from 1)	D52 Y57 K86 H119
Enzyme Commision number	1.-.-.- 1.1.1.112: indanol dehydrogenase. 1.1.1.209: 3(or 17)alpha-hydroxysteroid dehydrogenase. 1.1.1.357: 3alpha-hydroxysteroid 3-dehydrogenase. 1.1.1.53: 3alpha(or 20beta)-hydroxysteroid dehydrogenase. 1.1.1.62: 17beta-estradiol 17-dehydrogenase. 1.3.1.20: trans-1,2-dihydrobenzene-1,2-diol dehydrogenase.

Gene Ontology

	Molecular Function
GO:0004032	aldose reductase (NADPH) activity
GO:0004303	estradiol 17-beta-dehydrogenase [NAD(P)+] activity
GO:0016491	oxidoreductase activity
GO:0016655	oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor
GO:0031406	carboxylic acid binding
GO:0032052	bile acid binding
GO:0047023	androsterone dehydrogenase activity
GO:0047044	androstan-3-alpha,17-beta-diol dehydrogenase activity
GO:0047086	ketosteroid monooxygenase activity
GO:0047115	trans-1,2-dihydrobenzene-1,2-diol dehydrogenase activity
GO:0047718	indanol dehydrogenase activity

	Biological Process
GO:0006693	prostaglandin metabolic process
GO:0007186	G protein-coupled receptor signaling pathway
GO:0007586	digestion
GO:0008202	steroid metabolic process
GO:0008284	positive regulation of cell population proliferation
GO:0030855	epithelial cell differentiation
GO:0042448	progesterone metabolic process
GO:0044597	daunorubicin metabolic process
GO:0044598	doxorubicin metabolic process
GO:0051897	positive regulation of phosphatidylinositol 3-kinase/protein kinase B signal transduction
GO:0071395	cellular response to jasmonic acid stimulus
GO:0071799	cellular response to prostaglandin D stimulus

	Cellular Component
GO:0005737	cytoplasm
GO:0005829	cytosol

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Molecular Function

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Biological Process

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Cellular Component

External links

PDB	RCSB:4l1x, PDBe:4l1x, PDBj:4l1x
PDBsum	4l1x
PubMed	24434280
UniProt	P52895\|AK1C2_HUMAN Aldo-keto reductase family 1 member C2 (Gene Name=AKR1C2)

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