Structure of PDB 8ho5 Chain A Binding Site BS01

Receptor Information
>8ho5 Chain A (length=1075) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEWIHEKSPKHNSYDIIEKRYNEEFKMTYTVYQHKKAKTQVISLGTNDPL
DVEQAFAFYVKTLTHSGKGIPHILEHSVLSGSKNYNYKNSIGLLEKGTLH
THLNAYTFNDRTVYMAGSMNNKDFFNIMGVYMDSVFQPNVLENKYIFETE
GWTYEVEKLKEDEKGKAEIPQMKDYKVSFNGIVYNEMKGALSSPLEDLYH
EEMKYMFPDNVHSNNSGGDPKEITNLTYEEFKEFYYKNYNPKKVKVFFFS
KNNPTELLNFVDQYLGQLDYSKYRDDAVESVEYQTYKKGPFYIKKKYGDH
SEEKENLVSVAWLLNPKVSDLSLENPTDYFVLLIINNLLIHTPESVLYKA
LTDCGLGNNVIDRGLNDSLVQYIFSIGLKGIKRNNEKIKNFDKVHYEVED
VIMNALKKVVKEGFNKSAVEASINNIEFILKEANLKTSKSIDFVFEMTSK
LNYNRDPLLIFEFEKYLNIVKNKIKNEPMYLEKFVEKHFINNAHRSVILL
EGDENYAQEQENLEKQELKKRIENFNEQEKEQVIKNFEELSKYKNAEESP
EHLNKFPIISISDLNKKTLEVPVNVYFTNINENNNIMETYNKLKTNEHML
KDNMDVFLKKYVLKKYEGNVPILVYEMPTTGIVYLQFVFSLDHLTVDELA
YLNLFKTLILENKTNKRSSEDFVILREKNIGSMSANVALYSKDDHLNVTD
KYNAQALFNLEMHVLSHKCNDALNIALEAVKESDFSNKKKVIDILKRKIN
GMKTTFSEKGYAILMKYVKAHLNSKHYAHNIIYGYENYLKLQEQLELAEN
DFKTLENILVRIRNKIFNKKNLMVSVTSDYGALKHLFVNSNESLKNLVSY
FEENDKYIVMGWNEEIKSKKLFDEEKVKKEFFVLPTFVNSVSMSGILFKP
GEYLDPSFTVIVAALKNSYLWDTVRGLNGAYGVFADIEYDGSVVFLSARD
PNLEKTLATFRESAKGLRKMADTMTENDLLRYIINTIGTIDKPRRGIELS
KLSFLRLISNESEQDRVEFRKRIMNTKKEDFYKFADLLESKVNEFEKNIV
IITTKEKANEYIANVDGEFKKVLIE
Ligand information
Ligand IDXUN
InChIInChI=1S/C20H30N2O/c1-14-8-4-6-10-19(14)21-12-17(23)13-22-16(3)15(2)18-9-5-7-11-20(18)22/h5,7,9,11,14,17,19,21,23H,4,6,8,10,12-13H2,1-3H3/t14-,17-,19-/m0/s1
InChIKeyGDDCYANZONIPGV-FNHZYXHNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H]1CCCC[C@@H]1NC[C@H](O)Cn2c(C)c(C)c3ccccc23
OpenEye OEToolkits 2.0.7Cc1c(n(c2c1cccc2)CC(CNC3CCCCC3C)O)C
ACDLabs 12.01CC1CCCCC1NCC(O)Cn1c2ccccc2c(C)c1C
CACTVS 3.385C[CH]1CCCC[CH]1NC[CH](O)Cn2c(C)c(C)c3ccccc23
OpenEye OEToolkits 2.0.7Cc1c(n(c2c1cccc2)C[C@H](CN[C@H]3CCCC[C@@H]3C)O)C
FormulaC20 H30 N2 O
Name(2S)-1-(2,3-dimethyl-1H-indol-1-yl)-3-{[(1S,2S)-2-methylcyclohexyl]amino}propan-2-ol
ChEMBL
DrugBank
ZINCZINC000004177784
PDB chain8ho5 Chain A Residue 1201 [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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PDB8ho5 Falcilysin in complex with MMV665806
Resolution2.003 Å
Binding residue
(original residue number in PDB)		L417 D451 A517 F527 E530
Binding residue
(residue number reindexed from 1)		L333 D367 A433 F443 E446
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8ho5, PDBe:8ho5, PDBj:8ho5
PDBsum8ho5
PubMed38593807
UniProtQ76NL8|FCLN_PLAF7 Falcilysin (Gene Name=FLN)

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