Structure of PDB 4ccq Chain A Binding Site BS01

Receptor Information
>4ccq Chain A (length=313) Species: 5759 (Entamoeba histolytica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNIHDVVIIGSGPAAHTAAIYLGRSSLKPVMYEGFMAGGVAAGGQLTTTT
IIENFPGFPNGIDGNELMMNMRTQSEKYGTTIITETIDHVDFSTQPFKLF
TEEGKEVLTKSVIIATGATAKRMHVPGEDKYWQNGVSACAICDGAVPIFR
NKVLMVVGGGDAAMEEALHLTKYGSKVIILHRRDAFRASKTMQERVLNHP
KIEVIWNSELVELEGDGDLLNGAKIHNLVSGEYKVVPVAGLFYAIGHSPN
SKFLGGQVKTADDGYILTEGPKTSVDGVFACGDVCDRVYRQAIVAAGSGC
MAALSCEKWLQTH
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/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/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[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)c1ccc[n+](c1)[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 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain4ccq 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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PDB4ccq X-Ray Structures of Thioredoxin and Thioredoxin Reductase from Entamoeba Histolytica and Prevailing Hypothesis of the Mechanism of Auranofin Action.
Resolution1.5 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)		G159 G160 D161 A162 E165 H181 R182 R183 R187 I245
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) C140 C143 D144 D162 E166
Catalytic site (residue number reindexed from 1) C139 C142 D143 D161 E165
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:4ccq, PDBe:4ccq, PDBj:4ccq
PDBsum4ccq
PubMed26876147
UniProtC4LW95

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