Structure of PDB 4rpu Chain A Binding Site BS02

Receptor Information
>4rpu Chain A (length=988) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AACERALQYKLGDKIHGFTVNQVTSVPELFLTAVKLTHDDTGARYLHLAR
EDTNNLFSVQFRTTPMDSTGVPHILQHTVLCGSQKYPCRDPFFKMLNRSL
STFMNAFTASDYTLYPFSTQNPKDFQNLLSVYLDATFFPCLRELDFWQEG
WRLEHENPSDPQTPLVFKGVVFNEMKGAFTDNERIFSQHLQNRLLPDHTY
SVVSGGDPLCIPELTWEQLKQFHATHYHPSNARFFTYGNFPLEQHLKQIH
EEALSKFQKIEPSTVVPAQTPWDKPREFQITCGPDSFATDPSKQTTVSVS
FLLPDITDTFEAFTLSLLSSLLTSGPNSPFYKALIESGLGTDFSPDVGYN
GYTREAYFSVGLQGIVEKDIETVRSLIDRTIDEVVEKGFEDDRIEALLHK
IEIQMKHQSTSFGLMLTSYIASCWNHDGDPVELLKLGNQLAKFRQCLQEN
PKFLQEKVKQYFKNNQHKLTLSMRPDDKYHEKQAQVEATKLKQKVEALSP
GDRQQIYEKGLELRSQQSKPQDASCLPALKVSDIEPTIPVTELDVVLTAG
DIPVQYCAQPTNGMVYFRAFSSLNTLPEELRPYVPLFCSVLTKLGCGLLD
YREQAQQIELKTGGMSASPHVLPDDSHMDTYEQGVLFSSLCLDRNLPDMM
QLWSEIFNNPCFEEEEHFKVLVKMTAQELANGIPDSGHLYASIRAGRTLT
PAGDLQETFSGMDQVRLMKRIAEMTDIKPILRKLPRIKKHLLNGDNMRCS
VNATPQQMPQTEKAVEDFLRSIGRSRPVRPHTVEKPVPVIRKLVMEPTFK
PWQMKTHFLMPFPVNYVGECIRTVPYTDPDHASLKILARLMTAKFLHTEI
REKGGAYGGGAKLSHNGIFTLYSYRDPNTIETLQSFGKAVDWAKSGKFTQ
QDIDEAKLSVFSTVDAPVAPSDKGMDHFLYGLSDEMKQAHREQLFAVSHD
KLLAVSDRYLGTGKSTHGLAILGPENPKIAKDPSWIIR
Ligand information
Ligand ID3UE
InChIInChI=1S/C25H25N3O3/c1-19-18-22(12-13-23(19)28(30)31)25(29)27-16-14-26(15-17-27)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,24H,14-17H2,1H3
InChIKeyFJZPDGSOVGNVJO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01[O-][N+](=O)c1ccc(cc1C)C(=O)N4CCN(C(c2ccccc2)c3ccccc3)CC4
OpenEye OEToolkits 1.7.6Cc1cc(ccc1[N+](=O)[O-])C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4
CACTVS 3.385Cc1cc(ccc1[N+]([O-])=O)C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4
FormulaC25 H25 N3 O3
Name[4-(diphenylmethyl)piperazin-1-yl](3-methyl-4-nitrophenyl)methanone
ChEMBL
DrugBank
ZINCZINC000019759080
PDB chain4rpu Chain A Residue 1102 [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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PDB4rpu Crystal Structure of Human Presequence Protease in Complex with Inhibitor MitoBloCK-60
Resolution2.265 Å
Binding residue
(original residue number in PDB)		G382 Y383 M446 Y450
Binding residue
(residue number reindexed from 1)		G351 Y352 M415 Y419
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.24.-
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008047 enzyme activator activity
GO:0008237 metallopeptidase activity
GO:0008270 zinc ion binding
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
GO:0006626 protein targeting to mitochondrion
GO:0016485 protein processing
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4rpu, PDBe:4rpu, PDBj:4rpu
PDBsum4rpu
PubMed
UniProtQ5JRX3|PREP_HUMAN Presequence protease, mitochondrial (Gene Name=PITRM1)

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