Structure of PDB 7vpe Chain A Binding Site BS01

Receptor Information
>7vpe Chain A (length=1075) Species: 5833 (Plasmodium falciparum) [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 ID7TU
InChIInChI=1S/C38H34N4/c1-5-16-31(17-6-1)35-37(33-20-9-3-10-21-33)41(27-39-35)25-29-14-13-15-30(24-29)26-42-28-40-36(32-18-7-2-8-19-32)38(42)34-22-11-4-12-23-34/h1-24,27-28,35-38H,25-26H2/t35-,36-,37-,38-/m0/s1
InChIKeyZEPLDQLACIWPGK-ZQWQDMLBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H]2[C@@H](N(C=N2)Cc3cccc(c3)CN4C=N[C@H]([C@@H]4c5ccccc5)c6ccccc6)c7ccccc7
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2C(N(C=N2)Cc3cccc(c3)CN4C=NC(C4c5ccccc5)c6ccccc6)c7ccccc7
CACTVS 3.385C(N1C=N[CH]([CH]1c2ccccc2)c3ccccc3)c4cccc(CN5C=N[CH]([CH]5c6ccccc6)c7ccccc7)c4
CACTVS 3.385C(N1C=N[C@H]([C@@H]1c2ccccc2)c3ccccc3)c4cccc(CN5C=N[C@H]([C@@H]5c6ccccc6)c7ccccc7)c4
FormulaC38 H34 N4
Name(4S,5S)-1-[[3-[[(4S,5S)-4,5-diphenyl-4,5-dihydroimidazol-1-yl]methyl]phenyl]methyl]-4,5-diphenyl-4,5-dihydroimidazole
ChEMBL
DrugBank
ZINC
PDB chain7vpe 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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PDB7vpe Title is not available yet as we are preparing the manuscript. Will update again once the paper is out.
Resolution1.62 Å
Binding residue
(original residue number in PDB)		L417 N420 I513 L514 A517 F527
Binding residue
(residue number reindexed from 1)		L333 N336 I429 L430 A433 F443
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:7vpe, PDBe:7vpe, PDBj:7vpe
PDBsum7vpe
PubMed
UniProtQ76NL8|FCLN_PLAF7 Falcilysin (Gene Name=FLN)

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