Structure of PDB 6efv Chain A Binding Site BS02

Receptor Information

>6efv Chain A (length=530) Species: 562 (Escherichia coli)

ITIISASQTGNARRVAEALRDDLLAAKLNVKLVNAGDYKFKQIASEKLLI
VVTSTQGEGEPPEEAVALHKFLFSKKAPKLENTAFAVFSLGDSSYEFFCQ
SGKDFDSKLAELGGERLLDRVDADVEYQAAASEWRARVVDALKSRAPVVA
TGAVNEIHTSPYSKDAPLVASLSVNQKITGRNSEKDVRHIEIDLGDSGLR
YQPGDALGVWYQNDPALVKELVELLWLKGDEPVTVEGKTLPLNEALQWHF
ELTVNTANIVENYATLTRSETLLPLVGDKAKLQHYAATTPIVDMVRFSPA
QLDAEALINLLRPLTPRLYSIASSQAEVENEVHVTVGVVRYDVEGRARAG
GASSFLADRVEEEGEVRVFIEHNDNFRLPANPETPVIMIGPGTGIAPFRA
FMQQRAADEAPGKNWLFFGNPHFTEDFLYQVEWQRYVKEGVLTRIDLAWS
RDQKEKVYVQDKLREQGAELWRWINDGAHIYVCGDANRMAKDVEQALLEV
IAEFGGMDTEAADEFLSELRVERRYQRDVY

Ligand information

• Ligand ID: FMN
• InChI: InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
• InChIKey: FVTCRASFADXXNN-SCRDCRAPSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
  OpenEye OEToolkits 1.7.6: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
  ACDLabs 12.01: N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
  CACTVS 3.385: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
  CACTVS 3.385: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
• Formula: C17 H21 N4 O9 P
• Name: FLAVIN MONONUCLEOTIDE;
  RIBOFLAVIN MONOPHOSPHATE
• ChEMBL: CHEMBL1201794
• DrugBank: DB03247
• ZINC: ZINC000003831425
• PDB chain: 6efv Chain A Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6efv NADPH-dependent sulfite reductase flavoprotein adopts an extended conformation unique to this diflavin reductase.
• Resolution: 2.341 Å
• Binding residue (original residue number in PDB): S70 Q71 T72 G73 N74 A75 S117 T118 Q119 G120 G154 D155 Y158 F160 F161
• Binding residue (residue number reindexed from 1): S7 Q8 T9 G10 N11 A12 S54 T55 Q56 G57 G91 D92 Y95 F97 F98
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S389 C552 D597 Y599
• Catalytic site (residue number reindexed from 1): S320 C483 D528 Y530
• Enzyme Commision number: 1.8.1.2: assimilatory sulfite reductase (NADPH).

Gene Ontology

Molecular Function

• GO:0004783 sulfite reductase (NADPH) activity
• GO:0010181 FMN binding
• GO:0016491 oxidoreductase activity
• GO:0050660 flavin adenine dinucleotide binding

Biological Process

• GO:0000103 sulfate assimilation
• GO:0019344 cysteine biosynthetic process

External links

• PDB: RCSB:6efv, PDBe:6efv, PDBj:6efv
• PDBsum: 6efv
• PubMed: 30654136
• UniProt: W8SX42