Structure of PDB 3m6r Chain B Binding Site BS01

Receptor Information
>3m6r Chain B (length=180) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEIVEYPDPILRAKNKRIDIFDENLKNLVDAMFDVMYKTDMIGLSAPQVG
LNVQLMVFNPAGEPGEGKEIVLVNPKIKKYSDKLVPFDEGCLSFPGIYAE
VVRPQSVKIDARDITGERFSISLSRLPARIFQHEYDHLEGVLFFDRMTDQ
VLDSIREELEALEKKYEEKTGLPSPERVEA
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 chain3m6r Chain B Residue 194 [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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PDB3m6r Trapping conformational states along ligand-binding dynamics of peptide deformylase: the impact of induced fit on enzyme catalysis
Resolution2.4 Å
Binding residue
(original residue number in PDB)		M41 I42 G43 Q48 F87 D88 E89 G90 I130 H133 E134 H137
Binding residue
(residue number reindexed from 1)		M41 I42 G43 Q48 F87 D88 E89 G90 I130 H133 E134 H137
Annotation score1
Binding affinityMOAD: Kd=32nM
Enzymatic activity
Catalytic site (original residue number in PDB) G43 Q48 C91 L92 H133 E134 H137
Catalytic site (residue number reindexed from 1) G43 Q48 C91 L92 H133 E134 H137
Enzyme Commision number 3.5.1.88: peptide deformylase.
Gene Ontology
Molecular Function
GO:0042586 peptide deformylase activity

View graph for
Molecular Function
External links
PDB RCSB:3m6r, PDBe:3m6r, PDBj:3m6r
PDBsum3m6r
PubMed21629676
UniProtQ9FUZ2|DEF1B_ARATH Peptide deformylase 1B, chloroplastic/mitochondrial (Gene Name=PDF1B)

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