BioLiP

Receptor Information

>6xd2 Chain A (length=323) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

IGDEPLENYLDTEYFGTIGIGTPAQDFTVIFDTGSSNLWVPSVYCSSLAC
SDHNQFNPDDSSTFEATSQELSITYGTGSMTGILGYDTVQVGGISDTNQI
FGLSETEPGSFLYYAPFDGILGLAYPSISASGATPVFDNLWDQGLVSQDL
FSVYLSSNDDSGSVVLLGGIDSSYYTGSLNWVPVSVEGYWQITLDSITMD
GETIACSGGCQAIVDTGTSLLTGPTSAIANIQSDIGASENSDGEMVISCS
SIDSLPDIVFTINGVQYPLSPSAYILDSCTSGFEGMDVPTSSGELWILGD
VFIRQYYTVFDRANNKVGLAPVA

Ligand ID

017

InChI

InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1

InChIKey

CJBJHOAVZSMMDJ-HEXNFIEUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)N
ACDLabs 12.01	O=S(=O)(c1ccc(N)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4
CACTVS 3.370	CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(N)cc4
OpenEye OEToolkits 1.7.0	CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N
CACTVS 3.370	CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(N)cc4

Formula

C27 H37 N3 O7 S

Name

(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE;
Darunavir;
TMC114;
UIC-94017

PDB chain

6xd2 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	6xd2 Porcine pepsin in complex with darunavir
Resolution	1.9 Å
Binding residue (original residue number in PDB)	D32 G34 Y75 G76 T77 F111 Y189 D215 G217 V291
Binding residue (residue number reindexed from 1)	D32 G34 Y75 G76 T77 F111 Y189 D215 G217 V288
Annotation score	1

Catalytic site (original residue number in PDB)	D32 S35 N37 W39 Y75 D215 T218
Catalytic site (residue number reindexed from 1)	D32 S35 N37 W39 Y75 D215 T218
Enzyme Commision number	3.4.23.1: pepsin A.

	Molecular Function
GO:0004190	aspartic-type endopeptidase activity

	Biological Process
GO:0006508	proteolysis

PDB	RCSB:6xd2, PDBe:6xd2, PDBj:6xd2
PDBsum	6xd2
PubMed
UniProt	P00791\|PEPA_PIG Pepsin A (Gene Name=PGA)

[Back to BioLiP]

Structure of PDB 6xd2 Chain A Binding Site BS01