Structure of PDB 2zzb Chain D Binding Site BS02

Receptor Information
>2zzb Chain D (length=484) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SYDYDLIIIGGGSGGLAAAKEAAQYGKKVMVLDFVTPTPLGTRWGLGGTC
VNVGCIPKKLMHQAALLGQALQDSRNYGWKVEETVKHDWDRMIEAVQNHI
GSLNWGYRVALREKKVVYENAYGQFIGPHRIKATNNKGKEKIYSAERFLI
ATGERPRYLGIPGDKEYCISSDDLFSLPYCPGKTLVVGASYVALECAGFL
AGIGLDVTVMVRSILLRGFDQDMANKIGEHMEEHGIKFIRQFVPIKVEQI
EAGTPGRLRVVAQSTNSEEIIEGEYNTVMLAIGRDACTRKIGLETVGVKI
NEKTGKIPVTDEEQTNVPYIYAIGDILEDKVELTPVAIQAGRLLAQRLYA
GSTVKCDYENVPTTVFTPLEYGACGLSEEKAVEKFGEENIEVYHSYFWPL
EWTIPSRDNNKCYAKIICNTKDNERVVGFHVLGPNAGEVTQGFAAALKCG
LTKKQLDSTIGIHPVCAEVFTTLSVTKRSGASIL
Ligand information
Ligand IDTPT
InChIInChI=1S/C15H11N3.ClH.Pt/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;;/h1-11H;1H;/q;;+2/p-1
InChIKeyXTQMQLRZXBEQCS-UHFFFAOYSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2C1=CC=[N]2C(=C1)C3=CC=CC4=[N]3[Pt+]2([N]5=C4C=CC=C5)Cl
CACTVS 3.370Cl[Pt+]|1|2|n3ccccc3c4cccc(n|14)c5ccccn|25
ACDLabs 12.01Cl[Pt+]35n1ccccc1c4cccc(c2ccccn23)n45
FormulaC15 H11 Cl N3 Pt
Name2,2':6',2''-TERPYRIDINE PLATINUM(II) Chloride
ChEMBL
DrugBankDB01912
ZINC
PDB chain2zzb Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2zzb Terpyridine-platinum(II) complexes are effective inhibitors of mammalian topoisomerases and human thioredoxin reductase 1.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		N107 S111 W114
Binding residue
(residue number reindexed from 1)		N98 S102 W105
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) L55 C59 C64 K67 Y200 E204 G470 H472 E477
Catalytic site (residue number reindexed from 1) L46 C50 C55 K58 Y191 E195 G461 H463 E468
Enzyme Commision number 1.11.1.2: NADPH peroxidase.
1.8.1.9: thioredoxin-disulfide reductase.
Gene Ontology
Molecular Function
GO:0004791 thioredoxin-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:0045454 cell redox homeostasis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2zzb, PDBe:2zzb, PDBj:2zzb
PDBsum2zzb
PubMed19525010
UniProtQ16881|TRXR1_HUMAN Thioredoxin reductase 1, cytoplasmic (Gene Name=TXNRD1)

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