Structure of PDB 4q4e Chain A Binding Site BS02

Receptor Information
>4q4e Chain A (length=866) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQAKYRHDYRAPDYQITDIDLTFDLDAQKTVVTAVSQAVRHGASDAPLRL
NGEDLKLVSVHINDEPWTAWKEEEGALVISNLPERFTLKIINEISPAANT
ALEGLYQSGDALCTQCEAEGFRHITYYLDRPDVLARFTTKIIADKIKYPF
LLSNGNRVAQGELENGRHWVQWQDPFPKPCYLFALVAGDFDVLRDTFTTR
SGREVALELYVDRGNLDRAPWAMTSLKNSMKWDEERFGLEYDLDIYMIVA
VDFFNMGAMENKGLNIFNSKYVLARTDTATDKDYLDIERVIGHEYFHNWT
GNRVTCRDWFQLSLKEGLTVFRDQEFSSDLGSRAVNRINNVRTMRGLQFA
EDASPMAHPIRPDMVIEMNNFYTLTVYEKGAEVIRMIHTLLGEENFQKGM
QLYFERHDGSAATCDDFVQAMEDASNVDLSHFRRWYSQSGTPIVTVKDDY
NPETEQYTLTISQRTPATPDQAEKQPLHIPFAIELYDNEGKVIPLQKGGH
PVNSVLNVTQAEQTFVFDNVYFQPVPALLCEFSAPVKLEYKWSDQQLTFL
MRHARNDFSRWDAAQSLLATYIKLNVARHQQGQPLSLPVHVADAFRAVLL
DEKIDPALAAEILTLPSVNEMAELFDIIDPIAIAEVREALTRTLATELAD
ELLAIYNANYQSEYRVEHEDIAKRTLRNACLRFLAFGETHLADVLVSKQF
HEANNMTDALAALSAAVAAQLPCRDALMQEYDDKWHQNGLVMDKWFILQA
TSPAANVLETVRGLLQHRSFTMSNPNRIRSLIGAFAGSNPAAFHAEDGSG
YLFLVEMLTDLNSRNPQVASRLIEPLIRLKRYDAKRQEKMRAALEQLKGL
ENLSGDLYEKITKALA
Ligand information
Ligand IDBB2
InChIInChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1
InChIKeyXJLATMLVMSFZBN-VYDXJSESSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCC[CH](CC(=O)NO)C(=O)N[CH](C(C)C)C(=O)N1CCC[CH]1CO
OpenEye OEToolkits 1.5.0CCCCCC(CC(=O)NO)C(=O)NC(C(C)C)C(=O)N1CCCC1CO
ACDLabs 10.04O=C(N1C(CO)CCC1)C(NC(=O)C(CC(=O)NO)CCCCC)C(C)C
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO
FormulaC19 H35 N3 O5
NameACTINONIN;
2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEPTANOIC ACID [1-(2-HYDROXYMETHYL-PYRROLIDINE-1-CARBONYL)-2-METHYL-PROPYL]-AMIDE
ChEMBLCHEMBL308333
DrugBankDB04310
ZINCZINC000003979014
PDB chain4q4e Chain A Residue 902 [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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PDB4q4e Structural basis for the inhibition of M1 family aminopeptidases by the natural product actinonin: Crystal structure in complex with E. coli aminopeptidase N.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		M260 G261 A262 E264 H297 E298 H301 E320 Y381 R783 R825
Binding residue
(residue number reindexed from 1)		M256 G257 A258 E260 H293 E294 H297 E316 Y377 R779 R821
Annotation score1
Binding affinityMOAD: ic50=0.19uM
PDBbind-CN: -logKd/Ki=6.72,IC50=0.19uM
Enzymatic activity
Catalytic site (original residue number in PDB) E264 H297 E298 H301 E320 N373 Y381
Catalytic site (residue number reindexed from 1) E260 H293 E294 H297 E316 N369 Y377
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:4q4e, PDBe:4q4e, PDBj:4q4e
PDBsum4q4e
PubMed25644575
UniProtP04825|AMPN_ECOLI Aminopeptidase N (Gene Name=pepN)

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