Structure of PDB 1bzl Chain B Binding Site BS01

Receptor Information
>1bzl Chain B (length=483) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IFDLVVIGAGSGGLEAAWNAATLYKKRVAVIDVQMVHGPPFFSALGGTCV
NVGCVPKKLMVTGAQYMEHLRESAGFGWEFDRTTLRAEWKNLIAVKDEAV
LNINKSYDEMFRDTEGLEFFLGWGSLESKNVVNVRESADPASAVKERLET
EHILLASGSWPHMPNIPGIEHCISSNEAFYLPEPPRRVLTVGGGFISVEF
AGIFNAYKPKDGQVTLCYRGEMILRGFDHTLREELTKQLTANGIQILTKE
NPAKVELNADGSKSVTFESGKKMDFDLVMMAIGRSPRTKDLQLQNAGVMI
KNGGVQVDEYSRTNVSNIYAIGDVTNRVMLTPVAINEAAALVDTVFGTTP
RKTDHTRVASAVFSIPPIGTCGLIEEVASKRYEVVAVYLSSFTPLMHKVS
GSKYKTFVAKIITNHSDGTVLGVHLLGDNAPEIIQGIGICLKLNAKISDF
YNTIGVHPTSAEELCSMRTPSYYYVKGEKMEKP
Ligand information
Ligand IDGCG
InChIInChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17-,18-,19-/m0/s1
InChIKeyPHDOXVGRXXAYEB-VJANTYMQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N)CNCCCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N
OpenEye OEToolkits 1.5.0C(CCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N)CNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N
CACTVS 3.341N[CH](CCC(=O)N[CH](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[CH](CS)NC(=O)CC[CH](N)C(O)=O)C(O)=O
ACDLabs 10.04O=C(NCC(=O)NCCCNCCCCNC(=O)CNC(=O)C(NC(=O)CCC(C(=O)O)N)CS)C(NC(=O)CCC(C(=O)O)N)CS
CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O)C(O)=O
FormulaC27 H49 N9 O10 S2
NameBIS(GAMMA-GLUTAMYL-CYSTEINYL-GLYCINYL)SPERMIDINE;
TRYPANOTHIONE
ChEMBL
DrugBankDB03470
ZINCZINC000008217540
PDB chain1bzl Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1bzl Crystal structure of Trypanosoma cruzi trypanothione reductase in complex with trypanothione, and the structure-based discovery of new natural product inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F396 H461 T463 E466
Binding residue
(residue number reindexed from 1)		F392 H457 T459 E462
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) S15 L49 C53 C58 K61 R86 T87 F199 E203 I339 G459 H461 E466 E485 K486
Catalytic site (residue number reindexed from 1) S11 L45 C49 C54 K57 R82 T83 F195 E199 I335 G455 H457 E462 E481 K482
Enzyme Commision number 1.8.1.12: trypanothione-disulfide reductase.
Gene Ontology
Molecular Function
GO:0004362 glutathione-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:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0006749 glutathione metabolic process
GO:0034599 cellular response to oxidative stress
GO:0045454 cell redox homeostasis
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1bzl, PDBe:1bzl, PDBj:1bzl
PDBsum1bzl
PubMed10368274
UniProtP28593|TYTR_TRYCR Trypanothione reductase (Gene Name=TPR)

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