Structure of PDB 5mft Chain A Binding Site BS02

Receptor Information
>5mft Chain A (length=868) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QQPQAKYRHDYRAPDYQITDIDLTFDLDAQKTVVTAVSQAVRHGASDAPL
RLNGEDLKLVSVHINDEPWTAWKEEEGALVISNLPERFTLKIINEISPAA
NTALEGLYQSGDALCTQCEAEGFRHITYYLDRPDVLARFTTKIIADKIKY
PFLLSNGNRVAQGELENGRHWVQWQDPFPKPCYLFALVAGDFDVLRDTFT
TRSGREVALELYVDRGNLDRAPWAMTSLKNSMKWDEERFGLEYDLDIYMI
VAVDFFNMGAMENKGLNIFNSKYVLARTDTATDKDYLDIERVIGHEYFHN
WTGNRVTCRDWFQLSLKEGLTVFRDQEFSSDLGSRAVNRINNVRTMRGLQ
FAEDASPMAHPIRPDMVIEMNNFYTLTVYEKGAEVIRMIHTLLGEENFQK
GMQLYFERHDGSAATCDDFVQAMEDASNVDLSHFRRWYSQSGTPIVTVKD
DYNPETEQYTLTISQRTPATPDQAEKQPLHIPFAIELYDNEGKVIPLQKG
GHPVNSVLNVTQAEQTFVFDNVYFQPVPALLCEFSAPVKLEYKWSDQQLT
FLMRHARNDFSRWDAAQSLLATYIKLNVARHQQGQPLSLPVHVADAFRAV
LLDEKIDPALAAEILTLPSVNEMAELFDIIDPIAIAEVREALTRTLATEL
ADELLAIYNANYQSEYRVEHEDIAKRTLRNACLRFLAFGETHLADVLVSK
QFHEANNMTDALAALSAAVAAQLPCRDALMQEYDDKWHQNGLVMDKWFIL
QATSPAANVLETVRGLLQHRSFTMSNPNRIRSLIGAFAGSNPAAFHAEDG
SGYLFLVEMLTDLNSRNPQVASRLIEPLIRLKRYDAKRQEKMRAALEQLK
GLENLSGDLYEKITKALA
Ligand information
Ligand ID7MF
InChIInChI=1S/C17H18BrNO2/c18-15-8-6-12(11-4-2-1-3-5-11)14-10-17(20,21)16(19)9-7-13(14)15/h1-6,8,16,20-21H,7,9-10,19H2/p+1/t16-/m0/s1
InChIKeyYMWOHZAVFJCVSC-INIZCTEOSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2ccc(c3c2CC([C@H](CC3)[NH3+])(O)O)Br
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2ccc(c3c2CC(C(CC3)[NH3+])(O)O)Br
CACTVS 3.385[NH3+][C@H]1CCc2c(Br)ccc(c2CC1(O)O)c3ccccc3
CACTVS 3.385[NH3+][CH]1CCc2c(Br)ccc(c2CC1(O)O)c3ccccc3
FormulaC17 H19 Br N O2
Name[(7~{S})-1-bromanyl-6,6-bis(oxidanyl)-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium
ChEMBL
DrugBank
ZINC
PDB chain5mft Chain A Residue 1002 [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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PDB5mft Insight into the remarkable affinity and selectivity of the aminobenzosuberone scaffold for the M1 aminopeptidases family based on structure analysis.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		E121 M260 E264 H297 E298 H301 E320 Y376 Y381
Binding residue
(residue number reindexed from 1)		E119 M258 E262 H295 E296 H299 E318 Y374 Y379
Annotation score1
Binding affinityMOAD: Ki=34nM
PDBbind-CN: -logKd/Ki=7.47,Ki=34nM
Enzymatic activity
Catalytic site (original residue number in PDB) E264 H297 E298 H301 E320 N373 Y381
Catalytic site (residue number reindexed from 1) E262 H295 E296 H299 E318 N371 Y379
Enzyme Commision number 3.4.11.2: membrane alanyl aminopeptidase.
Gene Ontology
Molecular Function
GO:0004177 aminopeptidase activity
GO:0005515 protein binding
GO:0008237 metallopeptidase activity
GO:0008270 zinc ion binding
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0005886 plasma membrane

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5mft, PDBe:5mft, PDBj:5mft
PDBsum5mft
PubMed28383176
UniProtP04825|AMPN_ECOLI Aminopeptidase N (Gene Name=pepN)

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