Structure of PDB 6e8o Chain A Binding Site BS01

Receptor Information
>6e8o Chain A (length=536) Species: 269800 (Thermobifida fusca YX) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GCTPWPAEFAVRYREAGYWTGETFSDFVTDRTRRFADRLAVVGAGQRWTY
AELGERSAVLATGLARLGIAAGDRVVVQLPNIPELFEVVFALFRLGALPV
YALPAHRAHEITHLCTTAQAKALIIPDRHAGFDYRTMAAQLRHAGTAPEH
VVVVGEPGGFTPLAELRADRPDPGVFTRPEASDAAFLQLSGGTTGLPKLI
PRTHDDYLYSVRASAEICALGTDTVYLAALPAVHNFPMSSPGFLGTFHAG
GTVVLAPNPSPDTAFSLIETERVTITAVVPPIALQWLDAVEHGSQSHRDL
SSLRVLQVGGAKFAPEAARRVRPVLGCTLQQVFGMAEGLVNYTRLDDPDD
IITTTQGRPISPDDEIRIVDEADRPVPDGEVGHLLTRGPYTIRGYYRAEE
HNATAFTPDGFYRTGDLVRRTPTGHLVVEGRAKDQINRGGEKVSAEEVEN
HILAHPAVHDAAVVGMSDPYLGERVCAYVIARTEPPSRSELLRFLRERGL
ASYKIPDRVEFVDRFPVTGVKISRSELRRELARRLD
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain6e8o Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6e8o 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
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H237 G313 A314 K315 V335 F336 G337 M338 A339 D419 V431 K445
Binding residue
(residue number reindexed from 1)		H234 G310 A311 K312 V332 F333 G334 M335 A336 D416 V428 K442
Annotation score4
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 K521
Enzyme Commision number ?
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6e8o, PDBe:6e8o, PDBj:6e8o
PDBsum6e8o
PubMed
UniProtQ47NR5

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