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BioLiP

Structure of PDB 8gcc Chain B Binding Site BS03

Receptor Information
>8gcc Chain B (length=707) Species: 353153 (Trypanosoma cruzi strain CL Brener) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGIPKLDDANEAGGKYSHRCTLILTEGDSAKALCTAGLAVKDRDYFGVFP
LRGKPLNVRDATLKKVMACAEFQAVSKIMGLDIRQKYSGVERLRYGHLMI
MSDQDHDGSHIKGLIINMIHHYWPDLIKTPGFLQQFITPIVKARISFFSM
PDYFEWKNAIGDGIRNYEIRYYKGLGTSGAKEGREYFENIDRHRLDFVHE
DATDDARIVMAFAKDKVEERKHWITQFKANTNVNESMNYNVRTVRYSEFV
DKELILFSVADCERSIPSVIDGLKPGQRKIIFSSFKRRLTRSIKVVQLAG
YVSEHAAYHHGEQSLVQTIVGLAQNFVGSNNVPLLQQDGQFGTRLQGGKD
HAAGRYIFTRLTNIARYIYHPSDDFVVDYKDDDGLSVEPFYYVPVIPMVL
VNGTSGIGTGFATNIPNYSPLEVIDNLMRLLRGEEVQPMKPWYFGFAGTI
EEKEKGKFVSTGCANVRPDGVVQITELPIGTWTQGYKKFLEELREKEVVV
QYREHNTDVTVDFEVFLHPEVLHHWVAQGCVEERLQLREYIHATNIIAFD
REGQITKYRDAEAVLKEFYLVRLEYYAKRRDFLIGDLRSVASKLENMVRF
VTEVVDGRLIVTRRRKKELLEELRQRGYAPFPEMRRAARDYDYLLGMRLW
NLTAEMIARLQSQLQKARDELAALEKRTPKDLWAEDLNQLRPRIENLFEE
RAKEIAS
Ligand information
Ligand IDYWX
InChIInChI=1S/C19H13F3N6O/c20-19(21,22)15-4-2-1-3-14(15)12-5-13-8-27(9-16(13)24-7-12)18(29)10-28-11-25-17(6-23)26-28/h1-9,11,23H,10H2/b23-6-
InChIKeyCZMOUVMERVDBNS-OUBWWKSTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C\c1ncn(n1)CC(=O)n2cc3cc(cnc3c2)c4ccccc4C(F)(F)F
OpenEye OEToolkits 2.0.7c1ccc(c(c1)c2cc3cn(cc3nc2)C(=O)Cn4cnc(n4)C=N)C(F)(F)F
CACTVS 3.385FC(F)(F)c1ccccc1c2cnc3cn(cc3c2)C(=O)Cn4cnc(C=N)n4
ACDLabs 12.01O=C(Cn1cnc(C=N)n1)n1cc2cc(cnc2c1)c1ccccc1C(F)(F)F
FormulaC19 H13 F3 N6 O
Name2-{3-[(Z)-iminomethyl]-1H-1,2,4-triazol-1-yl}-1-{(3M)-3-[2-(trifluoromethyl)phenyl]-6H-pyrrolo[3,4-b]pyridin-6-yl}ethan-1-one;
inhibitor CT1, bound form
ChEMBL
DrugBank
ZINC
PDB chain8gcc 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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PDB8gcc Cyanotriazoles are selective topoisomerase II poisons that rapidly cure trypanosome infections.
Resolution2.94 Å
Binding residue
(original residue number in PDB)		R460 C477 E479
Binding residue
(residue number reindexed from 1)		R52 C69 E71
Annotation score1
Enzymatic activity
Enzyme Commision number 5.6.2.2: DNA topoisomerase (ATP-hydrolyzing).
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003918 DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
GO:0005524 ATP binding
Biological Process
GO:0006259 DNA metabolic process
GO:0006265 DNA topological change

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Molecular Function
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Biological Process
External links

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