Structure of PDB 5w1l Chain B Binding Site BS01

Receptor Information
>5w1l Chain B (length=584) Species: 6210 (Echinococcus granulosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAEQVEKLRNKINNAAVLVFAKSFCPYCKKVMERFNNLKIPFGYLDLDLK
KNGSDYQKMLQEITGRTTVPQVFFRGEFIGGCDDVMAIDDDTIVKKANEM
KYDYDMVIIGGGSGGLALAKESAKSGAKVALLDFVVPTPMGTTWGLGGTC
VNVGCIPKKLMHQAALLNHYMEDAKSFGWDVDKGPHDWVKMVEGIQDHIH
ALNFGYRSSMMNANVKYLNALGEIVDPHTIKTTNKQGIVKNITTNTIIVA
TGERPRYPPIPGAKEYGITSDDLFTLDHNPGKTLCVGASYVSLECAGFLS
SIGCDVTVMVRSIFLRGFDQQMAGLISDYIAKYGVKFVRPCVPTSVRCLE
EYDPESGKLAIYEVEGKHEDGTPFKDTFNTVLFAVGRDPCTTNIGLQNVD
VKTTNGRVVVDDEERTNVPNIYAIGDVSNAGYQLTPLAIQAGKNLARRLY
TADDCRTDYTNVPTTVFTPLEYGCIGLSEENAISKFGEDNIEVFHSYFQP
LEWTVPHRPDNTCYAKLIINKQDDNRVVGFHVFGPNAGEVTQGYAVAMHL
GARKEDFDRTIGIHPTCSETFTTLRVTKSSGASA
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain5w1l Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5w1l The Enzymatic and Structural Basis for Inhibition of Echinococcus granulosus Thioredoxin Glutathione Reductase by Gold(I).
Resolution2.88 Å
Binding residue
(original residue number in PDB)		I115 G118 S119 G120 D139 F140 V141 T155 C156 G160 C161 K164 L227 G228 T257 Y296 R393 G431 D432 Q439 L440 T441
Binding residue
(residue number reindexed from 1)		I109 G112 S113 G114 D133 F134 V135 T149 C150 G154 C155 K158 L221 G222 T251 Y290 R387 G425 D426 Q433 L434 T435
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) L152 C156 C161 K164 Y296 E300 G568 H570 E575
Catalytic site (residue number reindexed from 1) L146 C150 C155 K158 Y290 E294 G562 H564 E569
Enzyme Commision number 1.8.1.9: thioredoxin-disulfide reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004362 glutathione-disulfide reductase (NADPH) activity
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:0006749 glutathione metabolic process
GO:0034599 cellular response to oxidative stress
GO:0045454 cell redox homeostasis
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005739 mitochondrion
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:5w1l, PDBe:5w1l, PDBj:5w1l
PDBsum5w1l
PubMed28463568
UniProtQ869D7

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