Structure of PDB 2dqm Chain A Binding Site BS02

Receptor Information
>2dqm Chain A (length=867) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPQAKYRHDYRAPDYQITDIDLTFDLDAQKTVVTAVSQAVRHGASDAPLR
LNGEDLKLVSVHINDEPWTAWKEEEGALVISNLPERFTLKIINEISPAAN
TALEGLYQSGDALCTQCEAEGFRHITYYLDRPDVLARFTTKIIADKIKYP
FLLSNGNRVAQGELENGRHWVQWQDPFPKPCYLFALVAGDFDVLRDTFTT
RSGREVALELYVDRGNLDRAPWAMTSLKNSMKWDEERFGLEYDLDIYMIV
AVDFFNMGAMENKGLNIFNSKYVLARTDTATDKDYLDIERVIGHEYFHNW
TGNRVTCRDWFQLSLKEGLTVFRDQEFSSDLGSRAVNRINNVRTMRGLQF
AEDASPMAHPIRPDMVIEMNNFYTLTVYEKGAEVIRMIHTLLGEENFQKG
MQLYFERHDGSAATCDDFVQAMEDASNVDLSHFRRWYSQSGTPIVTVKDD
YNPETEQYTLTISQRTPATPDQAEKQPLHIPFAIELYDNEGKVIPLQKGG
HPVNSVLNVTQAEQTFVFDNVYFQPVPALLCEFSAPVKLEYKWSDQQLTF
LMRHARNDFSRWDAAQSLLATYIKLNVARHQQGQPLSLPVHVADAFRAVL
LDEKIDPALAAEILTLPSVNEMAELFDIIDPIAIAEVREALTRTLATELA
DELLAIYNANYQSEYRVEHEDIAKRTLRNACLRFLAFGETHLADVLVSKQ
FHEANNMTDALAALSAAVAAQLPCRDALMQEYDDKWHQNGLVMDKWFILQ
ATSPAANVLETVRGLLQHRSFTMSNPNRIRSLIGAFAGSNPAAFHAEDGS
GYLFLVEMLTDLNSRNPQVASRLIEPLIRLKRYDAKRQEKMRAALEQLKG
LENLSGDLYEKITKALA
Ligand information
Ligand IDBES
InChIInChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
InChIKeyVGGGPCQERPFHOB-RDBSUJKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](Cc1ccccc1)N)O
CACTVS 3.341CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O
ACDLabs 10.04O=C(O)C(NC(=O)C(O)C(N)Cc1ccccc1)CC(C)C
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)O)NC(=O)C(C(Cc1ccccc1)N)O
CACTVS 3.341CC(C)C[CH](NC(=O)[CH](O)[CH](N)Cc1ccccc1)C(O)=O
FormulaC16 H24 N2 O4
Name2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID;
BESTATIN
ChEMBLCHEMBL29292
DrugBankDB03424
ZINCZINC000001542895
PDB chain2dqm Chain A Residue 901 [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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PDB2dqm Aminopeptidase N (proteobacteria alanyl aminopeptidase) from Escherichia coli: Crystal structure and conformational change of the methionine 260 residue involved in substrate recognition
Resolution1.6 Å
Binding residue
(original residue number in PDB)		E121 M260 G261 A262 E264 V294 H297 E298 H301 E320 Y376 Y381
Binding residue
(residue number reindexed from 1)		E118 M257 G258 A259 E261 V291 H294 E295 H298 E317 Y373 Y378
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) E264 H297 E298 H301 E320 N373 Y381
Catalytic site (residue number reindexed from 1) E261 H294 E295 H298 E317 N370 Y378
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
View graph for
Cellular Component
External links
PDB RCSB:2dqm, PDBe:2dqm, PDBj:2dqm
PDBsum2dqm
PubMed16885166
UniProtP04825|AMPN_ECOLI Aminopeptidase N (Gene Name=pepN)

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