Structure of PDB 2fjb Chain C Binding Site BS01

Receptor Information

>2fjb Chain C (length=642) Species: 2234 (Archaeoglobus fulgidus)

VYYPKKYELYKADEVPTEVVETDILIIGGGFSGCGAAYEAAYWAKLGGLK
VTLVEKAAVERSGAVAQGLSAINTYIDLTGRSERQNTLEDYVRYVTLDMM
GLAREDLVADYARHVDGTVHLFEKWGLPIWKTPDGKYVREGQWQIMIHGE
SYKPIIAEAAKMAVGEENIYERVFIFELLKDKNDPNAVAGAVGFSVREPK
FYVFKAKAVILATGGATLLFRPRSTGEAAGRTWYAIFDTGSGYYMGLKAG
AMLTQFEHRFIPFRFKDGYGPVGAWFLFFKCKAKNAYGEEYIKTRAAELE
KYKPYGAAQPIPTPLRNHQVMLEIMDGNQPIYMHTEEALAELAGGDKKKL
KHIYEEAFEDFLDMTVSQALLWACQNIDPQEQPSEAAPAEPYIMGSHSGE
AGFWVCGPEDLMPEEYAKLFPLKYNRMTTVKGLFAIGDCAGANPHKFSSG
SFTEGRIAAKAAVRFILEQKPNPEIDDAVVEELKKKAYAPMERFMQYKDL
STADDVNPEYILPWQGLVRLQKIMDEYAAGIATIYKTNEKMLQRALELLA
FLKEDLEKLAARDLHELMRAWELVHRVWTAEAHVRHMLFRKETRWPGYYY
RTDYPELNDEEWKCFVCSKYDAEKDEWTFEKVPYVQVIEWSF

Ligand information

• Ligand ID: SFD
• InChI: InChI=1S/C27H35N9O18P2S/c1-10-3-12-13(4-11(10)2)36(57(48,49)50)18-24(32-27(43)33-25(18)42)34(12)5-14(37)19(39)15(38)6-51-55(44,45)54-56(46,47)52-7-16-20(40)21(41)26(53-16)35-9-31-17-22(28)29-8-30-23(17)35/h3-4,8-9,14-16,18-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,33,42,43)(H,48,49,50)/t14-,15+,16+,18-,19-,20+,21+,26+/m0/s1
• InChIKey: WCBOBURWKHIISA-LDVRFEIFSA-N
• SMILES:
  CACTVS 3.341: Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[CH]6N(c2cc1C)[S](O)(=O)=O
  OpenEye OEToolkits 1.5.0: Cc1cc2c(cc1C)N(C3C(=O)NC(=O)N=C3N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)S(=O)(=O)O
  CACTVS 3.341: Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C@H]6N(c2cc1C)[S](O)(=O)=O
  ACDLabs 10.04: O=S(=O)(O)N2c1cc(c(cc1N(C3=NC(=O)NC(=O)C23)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
  OpenEye OEToolkits 1.5.0: Cc1cc2c(cc1C)[N@](C3C(=O)NC(=O)N=C3N2C[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)S(=O)(=O)O
• Formula: C27 H35 N9 O18 P2 S
• Name: (S)-10-((2S,3S,4R)-5-((S)-((S)-(((2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDROFURAN-2-YL)METHOXY)(HYDROXY)PHOSPHORYLOXY)(HYDROXY)PHOSPHORYLOXY)-2,3,4-TRIHYDROXYPENTYL)-7,8-DIMETHYL-2,4-DIOXO-2,3,4,4A-TETRAHYDROBENZO[G]PTERIDINE-5(10H)-SULFONIC ACID;
  N5-SULFONO FLAVIN-ADENINE DINUCLEOTIDE
• ZINC: ZINC000263621164
• PDB chain: 2fjb Chain C Residue 3000

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2fjb Reaction mechanism of the iron-sulfur flavoenzyme adenosine-5'-phosphosulfate reductase based on the structural characterization of different enzymatic states
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): G2031 F2032 S2033 E2056 K2057 S2063 G2064 A2065 L2070 A2072 N2074 F2175 I2176 A2213 T2214 G2215 W2234 Y2235 D2239 S2242 M2365 S2397 H2398 G2438 D2439 F2448 S2449
• Binding residue (residue number reindexed from 1): G30 F31 S32 E55 K56 S62 G63 A64 L69 A71 N73 F174 I175 A212 T213 G214 W233 Y234 D238 S241 M364 S396 H397 G437 D438 F447 S448
• Annotation score: 2

Enzymatic activity

• Enzyme Commision number: 1.8.99.2: adenylyl-sulfate reductase.

Gene Ontology

Molecular Function

• GO:0000104 succinate dehydrogenase activity
• GO:0000166 nucleotide binding
• GO:0009055 electron transfer activity
• GO:0016491 oxidoreductase activity
• GO:0050660 flavin adenine dinucleotide binding

Biological Process

• GO:0009061 anaerobic respiration

Cellular Component

• GO:0005886 plasma membrane

External links

• PDB: RCSB:2fjb, PDBe:2fjb, PDBj:2fjb
• PDBsum: 2fjb
• PubMed: 16503650
• UniProt: O28603