Structure of PDB 4wxl Chain A Binding Site BS01

Receptor Information
>4wxl Chain A (length=164) Species: 281310 (Haemophilus influenzae 86-028NP) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALNVLIYPDDHLKVVCEPVTEVNDAIRKIVDDMFDTMYQEKGIGLAAPQV
DILQRIITIDVEGDKQNQFVLINPEILASEGETGIEEGCLSIPGFRALVP
RKEKVTVRALDRDGKEFTLDADGLLAICIQHEIDHLNGILFVDYLSPLKR
QRIKEKLIKYKKQI
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 chain4wxl Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wxl Crystal structure of a peptide deformylase from Haemophilus influenzae complex with Actinonin
Resolution2.33 Å
Binding residue
(original residue number in PDB)		G44 I45 G46 Q51 E88 E89 G90 C91 L92 R98 C130 H133 E134 H137
Binding residue
(residue number reindexed from 1)		G42 I43 G44 Q49 E86 E87 G88 C89 L90 R96 C128 H131 E132 H135
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G46 Q51 C91 L92 H133 E134 H137
Catalytic site (residue number reindexed from 1) G44 Q49 C89 L90 H131 E132 H135
Enzyme Commision number 3.5.1.88: peptide deformylase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0042586 peptide deformylase activity
GO:0046872 metal ion binding
Biological Process
GO:0006412 translation
GO:0018206 peptidyl-methionine modification

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4wxl, PDBe:4wxl, PDBj:4wxl
PDBsum4wxl
PubMed
UniProtQ4QMV6|DEF_HAEI8 Peptide deformylase (Gene Name=def)

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