Structure of PDB 6e97 Chain A Binding Site BS01

Receptor Information

>6e97 Chain A (length=535) Species: 269800 (Thermobifida fusca YX)

GCTPWPAEFAVRYREAGYWTGETFSDFVTDRTRRFADRLAVVGAGQRWTY
AELGERSAVLATGLARLGIAAGDRVVVQLPNIPELFEVVFALFRLGALPV
YALPAHRAHEITHLCTTAQAKALIIPDRHAGFDYRTMAAQLRHAGTAPEH
VVVVGEPGGFTPLAELRADRPDPGVFTRPEASDAAFLQLSGGTTGLPKLI
PRTHDDYLYSVRASAEICALGTDTVYLAALPAVHNFPMSSPGFLGTFHAG
GTVVLAPNPSPDTAFSLIETERVTITAVVPPIALQWLDAVEHGSQSHRDL
SSLRVLQVGGAKFAPEAARRVRPVLGCTLQQVFGMAEGLVNYTRLDDPDD
IITTTQGRPISPDDEIRIVDEADRPVPDGEVGHLLTRGPYTIRGYYRAEE
HNATAFTPDGFYRTGDLVRRTPTGHLVVEGRAKDQINRGGEKVSAEEVEN
HILAHPAVHDAAVVGMSDPYLGERVCAYVIARPPSRSELLRFLRERGLAS
YKIPDRVEFVDRFPVTGVGKISRSELRRELARRLD

Ligand information

• Ligand ID: J2J
• InChI: InChI=1S/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t9-,12-,13-,16-/m1/s1
• InChIKey: ULPVJDOMCRTJSN-RVXWVPLUSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1cc(c(c(c1)O)O)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
  OpenEye OEToolkits 2.0.6: c1cc(c(c(c1)O)O)C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
  CACTVS 3.385: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)c4cccc(O)c4O)[C@@H](O)[C@H]3O
  CACTVS 3.385: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)c4cccc(O)c4O)[CH](O)[CH]3O
  ACDLabs 12.01: c2nc1n(cnc1c(n2)N)C3OC(C(C3O)O)COP(=O)(OC(c4cccc(c4O)O)=O)O
• Formula: C17 H18 N5 O10 P
• Name: 5'-O-[(S)-[(2,3-dihydroxybenzene-1-carbonyl)oxy](hydroxy)phosphoryl]adenosine
• ZINC: ZINC000004096290
• PDB chain: 6e97 Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6e97 Implication of MbtH-like proteins in crystallization of the independent NRPS A domains. Crystal structure of FscC: supporting rationale for revised mechanism of freestanding aryl acid adenylating enzymes
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): H237 N238 F239 S243 G313 A314 K315 V335 F336 G337 M338 A339 D419 V431 K445
• Binding residue (residue number reindexed from 1): H234 N235 F236 S240 G310 A311 K312 V332 F333 G334 M335 A336 D416 V428 K442
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): S193 S213 H237 A339 E340 N440 K445 K525
• Catalytic site (residue number reindexed from 1): S190 S210 H234 A336 E337 N437 K442 K520

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0008668 2,3-dihydroxybenzoate--[aryl-carrier protein] ligase
• GO:0016874 ligase activity

Biological Process

• GO:0019290 siderophore biosynthetic process

External links

• PDB: RCSB:6e97, PDBe:6e97, PDBj:6e97
• PDBsum: 6e97
• UniProt: Q47NR5