Structure of PDB 4rpu Chain B Binding Site BS03

Receptor Information
>4rpu Chain B (length=979) 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
EEALSKFQKIEPSTVVPAQTPWDKPREFQITCGPDSFSKQTTVSVSFLLP
DITDTFEAFTLSLLSSLLTSGPNSPFYKALIESGLGTDFSPDVGYNGYTR
EAYFSVGLQGIVEKDIETVRSLIDRTIDEVVEKGFEDDRIEALLHKIEIQ
MKHQSTSFGLMLTSYIASCWNHDGDPVELLKLGNQLAKFRQCLQENPKFL
QEKVKQYFKNNQHKLTLSMRPDDKYHEKQAQVEATKLKQKVEALSPGDRQ
QIYEKGLELRSQQSKPQDASCLPALKVSDIEPTIPVTELDVVLTAGDIPV
QYCAQPTNGMVYFRAFSSLNTLPEELRPYVPLFCSVLTKLGCGLLDYREQ
AQQIELKTGGMSASPHVLPDDSHMDTYEQGVLFSSLCLDRNLPDMMQLWS
EIFNNPCFEEEEHFKVLVKMTAQELANGIPDSGHLYASIRAGRTLTPAGD
LQETFSGMDQVRLMKRIAEMTDIKPILRKLPRIKKHLLNGDNMRCSVNAT
PQQMPQTEKAVEDFLRSIGRSPVRTVEKPVIRKLVMEPTFKPWQMKTHFL
MPFPVNYVGECIRTVPYTDPDHASLKILARLMTAKFLHTEIREKGGAYGG
GAKLSHNGIFTLYSYRDPNTIETLQSFGKAVDWAKSGKFTQQDIDEAKLS
VFSTVDAPVAPSDKGMDHFLYGLSDEMKQAHREQLFAVSHDKLLAVSDRY
LGTGKSTHGLAILGPENPKIAKDPSWIIR
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 B Residue 1103 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		I337 T340 F344 S347 Y380 X431 Y450 L464
Binding residue
(residue number reindexed from 1)		I302 T305 F309 S312 Y345 X396 Y415 L429
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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