Structure of PDB 1rl4 Chain A Binding Site BS03

Receptor Information
>1rl4 Chain A (length=154) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIVKYPDPILRRRSEEVTNFDDNLKRVVRKMFDIMYESKGIGLSAPQVNI
SKRIIVWNRIFINPSIVEQSLVKLKLIEGCLSFPGIEGKVERPSIVSISY
YDINGYKHLKILKGIHSRIFQHEFDHLNGTLFIDKMTQVDKKKVRPKLNE
LIRD
Ligand information
Ligand IDBL5
InChIInChI=1S/C38H62N8O4/c1-3-5-17-29(35(47)45-33(23-13-15-25-39)37(49)43-31-19-9-7-10-20-31)27-41-42-28-30(18-6-4-2)36(48)46-34(24-14-16-26-40)38(50)44-32-21-11-8-12-22-32/h7-12,19-22,29-30,33-34,41-42H,3-6,13-18,23-28,39-40H2,1-2H3,(H,43,49)(H,44,50)(H,45,47)(H,46,48)/t29-,30-,33-,34-/m0/s1
InChIKeyYFMXWONORHSZEM-ANFUHZJESA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCC[C@@H](CNNC[C@H](CCCC)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)Nc2ccccc2
ACDLabs 10.04O=C(Nc1ccccc1)C(NC(=O)C(CCCC)CNNCC(C(=O)NC(C(=O)Nc2ccccc2)CCCCN)CCCC)CCCCN
CACTVS 3.341CCCC[CH](CNNC[CH](CCCC)C(=O)N[CH](CCCCN)C(=O)Nc1ccccc1)C(=O)N[CH](CCCCN)C(=O)Nc2ccccc2
OpenEye OEToolkits 1.5.0CCCCC(CNNCC(CCCC)C(=O)NC(CCCCN)C(=O)Nc1ccccc1)C(=O)NC(CCCCN)C(=O)Nc2ccccc2
FormulaC38 H62 N8 O4
Name2-{N'-[2-(5-AMINO-1-PHENYLCARBAMOYL-PENTYLCARBAMOYL)-HEXYL]-HYDRAZINOMETHYL}-HEXANOIC ACID(5-AMINO-1-PHENYLCARBAMOYL-PENTYL)-AMIDE
ChEMBL
DrugBank
ZINCZINC000058631334
PDB chain1rl4 Chain A Residue 501 [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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PDB1rl4 An improved crystal form of Plasmodium falciparum peptide deformylase.
Resolution2.18 Å
Binding residue
(original residue number in PDB)		L152 I153 G190 I191
Binding residue
(residue number reindexed from 1)		L76 I77 G114 I115
Annotation score1
Binding affinityMOAD: ic50=130nM
Enzymatic activity
Catalytic site (original residue number in PDB) G107 Q112 C156 L157 H198 E199 H202
Catalytic site (residue number reindexed from 1) G42 Q47 C80 L81 H122 E123 H126
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:1rl4, PDBe:1rl4, PDBj:1rl4
PDBsum1rl4
PubMed15010544
UniProtQ8I372

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