Structure of PDB 1ddg Chain B Binding Site BS01

Receptor Information
>1ddg Chain B (length=374) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IHTSPYSKDAPLVASLSVNQKITGRNSEKDVRHIEIDLGDSGLRYQPGDA
LGVWYQNDPALVKELVELLWLKGDEPVTVEGKTLPLNEALQWHFELTVNT
ANIVENYATLTRSETLLPLVGDKAKLQHYAATTPIVDMVRFSPAQLDAEA
LINLLRPLTPRLYSIASSQAEVENEVHVTVGVVRYDVEGRARAGGASSFL
ADRVEEEGEVRVFIEHNDNFRLPANPETPVIMIGPGTGIAPFRAFMQQRA
ADEAPGKNWLFFGNPHFTEDFLYQVEWQRYVKEGVLTRIDLAWSRDQKEK
VYVQDKLREQGAELWRWINDGAHIYVCGDANRMAKDVEQALLEVIAEFGG
MDTEAADEFLSELRVERRYQRDVY
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 chain1ddg Chain B Residue 601 [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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PDB1ddg Four crystal structures of the 60 kDa flavoprotein monomer of the sulfite reductase indicate a disordered flavodoxin-like module.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		T322 V323 A356 R386 L387 Y388 S389 T404 Y410 G419 G420 A421 S422 Y599
Binding residue
(residue number reindexed from 1)		T97 V98 A131 R161 L162 Y163 S164 T179 Y185 G194 G195 A196 S197 Y374
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) Y388 S389 C552 D597 Y599
Catalytic site (residue number reindexed from 1) Y163 S164 C327 D372 Y374
Enzyme Commision number 1.8.1.2: assimilatory sulfite reductase (NADPH).
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:1ddg, PDBe:1ddg, PDBj:1ddg
PDBsum1ddg
PubMed10860732
UniProtP38038|CYSJ_ECOLI Sulfite reductase [NADPH] flavoprotein alpha-component (Gene Name=cysJ)

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