Structure of PDB 1k3t Chain C Binding Site BS01

Receptor Information
>1k3t Chain C (length=359) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPIKVGINGFGRIGRMVFQALCEDGLLGTEIDVVAVVDMNTDAEYFAYQM
RYDTVHGKFKYEVTTTKSSPSVAKDDTLVVNGHRILCVKAQRNPADLPWG
KLGVEYVIESTGLFTAKAAAEGHLRGGARKVVISAPASGGAKTLVMGVNH
HEYNPSEHHVVSNASCTTNCLAPIVHVLVKEGFGVQTGLMTTIHSYTATQ
KTVDGVSVKDWRGGRAAAVNIIPSTTGAAKAVGMVIPSTQGKLTGMSFRV
PTPDVSVVDLTFTAARDTSIQEIDAALKRASKTYMKGILGYTDEELVSAD
FINDNRSSIYDSKATLQNNLPKERRFFKIVSWYDNEWGYSHRVVDLVRHM
ASKDRSARL
Ligand information
Ligand IDBRZ
InChIInChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3/t16-/m0/s1
InChIKeyJCDLLLXYAICSQV-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C=C)C1=Cc2cc3c(cc2OC1=O)OC(C3)C(C)(C)O
ACDLabs 10.04O=C3Oc2cc1OC(Cc1cc2C=C3C(\C=C)(C)C)C(O)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C=C)C1=Cc2cc3c(cc2OC1=O)O[C@@H](C3)C(C)(C)O
CACTVS 3.341CC(C)(O)[CH]1Cc2cc3C=C(C(=O)Oc3cc2O1)C(C)(C)C=C
CACTVS 3.341CC(C)(O)[C@@H]1Cc2cc3C=C(C(=O)Oc3cc2O1)C(C)(C)C=C
FormulaC19 H22 O4
Name6-(1,1-DIMETHYLALLYL)-2-(1-HYDROXY-1-METHYLETHYL)-2,3-DIHYDRO-7H-FURO[3,2-G]CHROMEN-7-ONE
ChEMBLCHEMBL1231470
DrugBankDB02205
ZINCZINC000000898293
PDB chain1k3t Chain C Residue 960 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1k3t Structure of Trypanosoma cruzi glycosomal glyceraldehyde-3-phosphate dehydrogenase complexed with chalepin, a natural product inhibitor, at 1.95 A resolution.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		C166 H194 N335
Binding residue
(residue number reindexed from 1)		C166 H194 N335
Annotation score1
Binding affinityMOAD: ic50=64uM
PDBbind-CN: -logKd/Ki=4.19,IC50=64uM
Enzymatic activity
Catalytic site (original residue number in PDB) C166 H194
Catalytic site (residue number reindexed from 1) C166 H194
Enzyme Commision number 1.2.1.12: glyceraldehyde-3-phosphate dehydrogenase (phosphorylating).
Gene Ontology
Molecular Function
GO:0004365 glyceraldehyde-3-phosphate dehydrogenase (NAD+) (phosphorylating) activity
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0050661 NADP binding
GO:0051287 NAD binding
Biological Process
GO:0006006 glucose metabolic process
GO:0006096 glycolytic process
Cellular Component
GO:0005829 cytosol
GO:0020015 glycosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1k3t, PDBe:1k3t, PDBj:1k3t
PDBsum1k3t
PubMed12044862
UniProtP22513|G3PG_TRYCR Glyceraldehyde-3-phosphate dehydrogenase, glycosomal

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