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BioLiP

Structure of PDB 6rt2 Chain C Binding Site BS01

Receptor Information
>6rt2 Chain C (length=67) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MWHTHSEREKRVSNAVEFLLDSRVRRTPTSSKVHFLKSKGLSAEEICEAF
TKVGQPKTLNEIKRILS
Ligand information
Ligand IDCV5
InChIInChI=1S/C30H32N4O5/c1-39-27-12-11-21(22-9-5-6-10-23(22)27)18-33-14-13-26-24(19-33)29(32-34(26)15-16-35)30(38)31-25(17-28(36)37)20-7-3-2-4-8-20/h2-12,25,35H,13-19H2,1H3,(H,31,38)(H,36,37)/t25-/m0/s1
InChIKeyFEINFPMXJVPOSJ-VWLOTQADSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[CH](CC(O)=O)c4ccccc4)c3C2)c5ccccc15
OpenEye OEToolkits 2.0.6COc1ccc(c2c1cccc2)CN3CCc4c(c(nn4CCO)C(=O)NC(CC(=O)O)c5ccccc5)C3
OpenEye OEToolkits 2.0.6COc1ccc(c2c1cccc2)CN3CCc4c(c(nn4CCO)C(=O)N[C@@H](CC(=O)O)c5ccccc5)C3
CACTVS 3.385COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[C@@H](CC(O)=O)c4ccccc4)c3C2)c5ccccc15
FormulaC30 H32 N4 O5
Name(3~{S})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain6rt2 Chain C Residue 101 [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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PDB6rt2 Water envelope has a critical impact on the design of protein-protein interaction inhibitors.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		N13 A14 F17 R22 T26 F34 L35 K38
Binding residue
(residue number reindexed from 1)		N14 A15 F18 R23 T27 F35 L36 K39
Annotation score1
Binding affinityMOAD: Kd=646uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0016560 protein import into peroxisome matrix, docking
Cellular Component
GO:0005778 peroxisomal membrane

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Biological Process
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Cellular Component
External links

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