Structure of PDB 7dij Chain A Binding Site BS01

Receptor Information
>7dij Chain A (length=1074) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EWIHEKSPKHNSYDIIEKRYNEEFKMTYTVYQHKKAKTQVISLGTNDPLD
VEQAFAFYVKTLTHSGKGIPHILEHSVLSGSKNYNYKNSIGLLEKGTLHT
HLNAYTFNDRTVYMAGSMNNKDFFNIMGVYMDSVFQPNVLENKYIFETEG
WTYEVEKLKEDEKGKAEIPQMKDYKVSFNGIVYNEMKGALSSPLEDLYHE
EMKYMFPDNVHSNNSGGDPKEITNLTYEEFKEFYYKNYNPKKVKVFFFSK
NNPTELLNFVDQYLGQLDYSKYRDDAVESVEYQTYKKGPFYIKKKYGDHS
EEKENLVSVAWLLNPKVDLSLENPTDYFVLLIINNLLIHTPESVLYKALT
DCGLGNNVIDRGLNDSLVQYIFSIGLKGIKRNNEKIKNFDKVHYEVEDVI
MNALKKVVKEGFNKSAVEASINNIEFILKEANLKTSKSIDFVFEMTSKLN
YNRDPLLIFEFEKYLNIVKNKIKNEPMYLEKFVEKHFINNAHRSVILLEG
DENYAQEQENLEKQELKKRIENFNEQEKEQVIKNFEELSKYKNAEESPEH
LNKFPIISISDLNKKTLEVPVNVYFTNINENNNIMETYNKLKTNEHMLKD
NMDVFLKKYVLKTKYEGNVPILVYEMPTTGIVYLQFVFSLDHLTVDELAY
LNLFKTLILENKTNKRSSEDFVILREKNIGSMSANVALYSKDDHLNVTDK
YNAQALFNLEMHVLSHKCNDALNIALEAVKESDFSNKKKVIDILKRKING
MKTTFSEKGYAILMKYVKAHLNSKHYAHNIIYGYENYLKLQEQLELAEND
FKTLENILVRIRNKIFNKKNLMVSVTSDYGALKHLFVNSNESLKNLVSYF
EENDKYIVMGWNEEIKSKKLFDEEKVKKEFFVLPTFVNSVSMSGILFKPG
EYLDPSFTVIVAALKNSYLWDTVRGLNGAYGVFADIEYDGSVVFLSARDP
NLEKTLATFRESAKGLRKMADTMTENDLLRYIINTIGTIDKPRRGIELSK
LSFLRLISNESEQDRVEFRKRIMNTKKEDFYKFADLLESKVNEFEKNIVI
ITTKEKANEYIANVDGEFKKVLIE
Ligand information
Ligand IDH8F
InChIInChI=1S/C15H25NO/c1-14(2,3)10-7-12(15(4,5)6)11(9-16)13(17)8-10/h7-8,17H,9,16H2,1-6H3
InChIKeyZUSLEOOZAITYGH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(c(c(c1)O)CN)C(C)(C)C
CACTVS 3.385CC(C)(C)c1cc(O)c(CN)c(c1)C(C)(C)C
FormulaC15 H25 N O
Name2-(aminomethyl)-3,5-ditert-butyl-phenol
ChEMBLCHEMBL1191888
DrugBank
ZINCZINC000029221235
PDB chain7dij Chain A Residue 1309 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7dij Protease in complex with inhibitor
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y413 D451 I513 E530
Binding residue
(residue number reindexed from 1)		Y327 D365 I427 E444
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.24.-
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008237 metallopeptidase activity
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
GO:0016485 protein processing
GO:0042540 hemoglobin catabolic process
Cellular Component
GO:0005773 vacuole
GO:0005774 vacuolar membrane
GO:0016020 membrane
GO:0020011 apicoplast
GO:0020020 food vacuole
GO:0031982 vesicle

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7dij, PDBe:7dij, PDBj:7dij
PDBsum7dij
PubMed38593807
UniProtQ76NL8|FCLN_PLAF7 Falcilysin (Gene Name=FLN)

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