Structure of PDB 2okl Chain A Binding Site BS02

Receptor Information
>2okl Chain A (length=185) Species: 226900 (Bacillus cereus ATCC 14579) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMLTMKDVIREGDPILRNVAEEVSLPASEEDTTTLKEMIEFVINSQDPEM
AEKYSLRPGIGLAAPQIGVSKKMIAVHVTDADGTLYSHALFNPKIISHSV
ERTYLQGGEGCLSVDREVPGYVPRYTRITVKATSINGEEVKLRLKGLPAI
VFQHEIDHLNGVMFYDHINKENPFAAPDDSKPLER
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 chain2okl Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2okl Characterization of Peptide Deformylase2 from B. cereus
Resolution1.7 Å
Binding residue
(original residue number in PDB)		R56 G58 I59 G60 Q65 L104 G107 E108 G109 C110 L111 I149 V150 H153 E154 H157
Binding residue
(residue number reindexed from 1)		R57 G59 I60 G61 Q66 L105 G108 E109 G110 C111 L112 I150 V151 H154 E155 H158
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G60 Q65 C110 L111 H153 E154 H157
Catalytic site (residue number reindexed from 1) G61 Q66 C111 L112 H154 E155 H158
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:0043686 co-translational protein modification

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2okl, PDBe:2okl, PDBj:2okl
PDBsum2okl
PubMed18047803
UniProtQ819K2|DEF2_BACCR Peptide deformylase 2 (Gene Name=def2)

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