Structure of PDB 4la1 Chain B Binding Site BS01

Receptor Information
>4la1 Chain B (length=586) Species: 6182 (Schistosoma japonicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQWLQRTIESAAVIVFSKTTCPFCKKLKDVLAEAKIKHATIELDQLSNGS
VIQKALSNFSKIETVPQMFVRGKFIGDSKAVLNYHNNNQLQAIVNENKYD
YDLIIIGGGSGGLAAGKEAAKYGAKIAVLDYVEPTPMGTTWGLGGTCVNV
GCIPKKLMHQAGLLSHSLEDAQHFGWSLDKSEISHDWSTMVEGVQSHIGS
LNWGYKVSLRDNAVTYLNARGMLLSPHEVQITEKNKKVSTITGNKIILAT
GERPKYPEIPGAIEYGITSDDLFSLPYFPGKTLVVGASYVALKCAGFLAS
LGGDVTVMVRSILLRGFDQQMAEKVGDYMENHGVKFAKLCVPDEITQLKP
VDTENNKPGLLLVKGHYTDGKKFEEEFETVIFAVGREPQLSKLNCEAVGV
KLDKNGRVVCSDDEQTTVSNIYAIGDINAGKPQLTPVAIHAGRYLARRLF
AGATELTDYSNVATTVFTPLEYGACGLSEEDAIEKYGDNDIEVYHSHFKP
LEWTVAHREDNVCYMKLVCRISDNMRVLGLHVLGPNAGEITQGYAVAIKM
GATKEDFDRTIGIHPTCSETFTTLHVTKRSGGSAAV
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 chain4la1 Chain B Residue 600 [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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PDB4la1 Crystal structure of SjTGR complex with FAD
Resolution2.348 Å
Binding residue
(original residue number in PDB)		G114 G115 G116 S117 D137 Y138 G152 T153 C154 G158 C159 K162 R227 G228 T257 G258 Y296 V297 R393 D433 L441 T442
Binding residue
(residue number reindexed from 1)		G107 G108 G109 S110 D130 Y131 G145 T146 C147 G151 C152 K155 R220 G221 T250 G251 Y289 V290 R386 D426 L434 T435
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) L150 C154 C159 K162 Y296 K300 G569 H571 E576
Catalytic site (residue number reindexed from 1) L143 C147 C152 K155 Y289 K293 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:4la1, PDBe:4la1, PDBj:4la1
PDBsum4la1
PubMed
UniProtB5THG7

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