Structure of PDB 4up3 Chain A Binding Site BS02

Receptor Information
>4up3 Chain A (length=312) Species: 5759 (Entamoeba histolytica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NIHDVVIIGSGPAAHTAAIYLGRSSLKPVMYEGFMAGGVAAGGQLTTTTI
IENFPGFPNGIDGNELMMNMRTQSEKYGTTIITETIDHVDFSTQPFKLFT
EEGKEVLTKSVIIATGATAKRMHVPGEDKYWQNGVSASAICDGAVPIFRN
KVLMVVGGGDAAMEEALHLTKYGSKVIILHRRDAFRASKTMQERVLNHPK
IEVIWNSELVELEGDGDLLNGAKIHNLVSGEYKVVPVAGLFYAIGHSPNS
KFLGGQVKTADDGYILTEGPKTSVDGVFACGDVQDRVYRQAIVAAGSGCM
AALSCEKWLQTH
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain4up3 Chain A Residue 1316 [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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PDB4up3 X-Ray Structures of Thioredoxin and Thioredoxin Reductase from Entamoeba Histolytica and Prevailing Hypothesis of the Mechanism of Auranofin Action.
Resolution1.44 Å
Binding residue
(original residue number in PDB)		G160 G161 D162 A163 E166 H182 R183 R184 R188 I246
Binding residue
(residue number reindexed from 1)		G158 G159 D160 A161 E164 H180 R181 R182 R186 I244
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S140 C143 D144 D162 E166
Catalytic site (residue number reindexed from 1) S138 C141 D142 D160 E164
Enzyme Commision number 1.8.1.9: thioredoxin-disulfide reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004791 thioredoxin-disulfide reductase (NADPH) activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0019430 removal of superoxide radicals
GO:0045454 cell redox homeostasis
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4up3, PDBe:4up3, PDBj:4up3
PDBsum4up3
PubMed26876147
UniProtC4LW95

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