Structure of PDB 2wp6 Chain B Binding Site BS02

Receptor Information
>2wp6 Chain B (length=488) Species: 185431 (Trypanosoma brucei brucei TREU927) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKAFDLVVIGAGSGGLEAGWNAATLYGKRVAVVDVQTSHGPPFYAALGGT
CVNVGCVPKKLMVTGAQYMDHLRESAGFGWEFDGSSVKANWKKLIAAKNE
AVLDINKSYEGMFNDTEGLDFFLGWGSLESKNVVVVRETADPKSAVKERL
QADHILLATGSWPQMPAIPGIEHCISSNEAFYLPEPPRRVLTVGGGFISV
EFAGIFNAYKPPGGKVTLCYRNNLILRGFDETIREEVTKQLTANGIEIMT
NENPAKVSLNTDGSKHVTFESGKTLDVDVVMMAIGRIPRTNDLQLGNVGV
KLTPKGGVQVDEFSRTNVPNIYAIGDITDRLMLTPVAINEGAALVDTVFG
NKPRKTDHTRVASAVFSIPPIGTCGLIEEVAAKEFEKVAVYMSSFTPLMH
NISGSKYKKFVAKIVTNHSDGTVLGVHLLGDGAPEIIQAVGVCLRLNAKI
SDFYNTIGVHPTSAEELCSMRTPSYYYVKGEKMEKLPD
Ligand information
Ligand IDWP6
InChIInChI=1S/C22H19ClN2/c1-16-24-21-13-12-19(23)14-20(21)22(18-10-6-3-7-11-18)25(16)15-17-8-4-2-5-9-17/h2-14,22H,15H2,1H3/t22-/m0/s1
InChIKeyHYYQDTGAVFYWEW-QFIPXVFZSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC1=Nc2ccc(Cl)cc2[C@@H](N1Cc3ccccc3)c4ccccc4
ACDLabs 10.04Clc2ccc1N=C(N(C(c1c2)c3ccccc3)Cc4ccccc4)C
OpenEye OEToolkits 1.6.1CC1=Nc2ccc(cc2C(N1Cc3ccccc3)c4ccccc4)Cl
OpenEye OEToolkits 1.6.1CC1=Nc2ccc(cc2[C@@H](N1Cc3ccccc3)c4ccccc4)Cl
CACTVS 3.352CC1=Nc2ccc(Cl)cc2[CH](N1Cc3ccccc3)c4ccccc4
FormulaC22 H19 Cl N2
Name(4S)-3-BENZYL-6-CHLORO-2-METHYL-4-PHENYL-3,4-DIHYDROQUINAZOLINE
ChEMBL
DrugBank
ZINCZINC000058650382
PDB chain2wp6 Chain B Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wp6 Dihydroquinazolines as a Novel Class of Trypanosoma Brucei Trypanothione Reductase Inhibitors: Discovery, Synthesis, and Characterization of Their Binding Mode by Protein Crystallography.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		S14 L17 E18 W21 G49 Y110 M113 F114
Binding residue
(residue number reindexed from 1)		S13 L16 E17 W20 G48 Y109 M112 F113
Annotation score1
Binding affinityMOAD: ic50=0.93uM
Enzymatic activity
Catalytic site (original residue number in PDB) S14 L48 C52 C57 K60 G85 S86 F198 E202 I339 G459 H461 E466 E485 K486
Catalytic site (residue number reindexed from 1) S13 L47 C51 C56 K59 G84 S85 F197 E201 I338 G458 H460 E465 E484 K485
Enzyme Commision number 1.8.1.12: trypanothione-disulfide reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004791 thioredoxin-disulfide reductase (NADPH) activity
GO:0015036 disulfide oxidoreductase activity
GO:0015042 trypanothione-disulfide reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0016668 oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor
GO:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0045454 cell redox homeostasis
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0020015 glycosome
GO:0097014 ciliary plasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2wp6, PDBe:2wp6, PDBj:2wp6
PDBsum2wp6
PubMed21851087
UniProtQ389T8

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