Structure of PDB 4iol Chain B Binding Site BS01

Receptor Information
>4iol Chain B (length=557) Species: 264732 (Moorella thermoacetica ATCC 39073) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVPSDIEIAQAAKMKPVMELARGLGIQEDEVELYGKYKAKISLDVYRRLK
DKPDGKLILVTAITPTPAGEGKTTTSVGLTDALARLGKRVMVCLREPSLG
PSFGIKGGAAGGGYAQVVPMEDINLHFTGDIHAVTYAHNLLAAMVDNHLQ
QGNVLNIDPRTITWRRVIDLNDRALRNIVIGLGGKANGVPRETGFDISVA
SEVMACLCLASDLMDLKERFSRIVVGYTYDGKPVTAGDLEAQGSMALLMK
DAIKPNLVQTLENTPAFIHGGPFANIAHGCNSIIATKTALKLADYVVTEA
GFGADLGAEKFYDVKCRYAGFKPDATVIVATVRALKMHGGVPKSDLATEN
LEALREGFANLEKHIENIGKFGVPAVVAINAFPTDTEAELNLLYELCAKA
GAEVALSEVWAKGGEGGLELARKVLQTLESRPSNFHVLYNLDLSIKDKIA
KIATEIYGADGVNYTAEADKAIQRYESLGYGNLPVVMAKTQYSFSDDMTK
LGRPRNFTITVREVRLSAGAGFIVPITGAIMTMPGLPKRPAACNIDIDAD
GVITGLF
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4iol Chain B Residue 602 [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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PDB4iol Time passes yet errors remain: Comments on the structure of N(10) -formyltetrahydrofolate synthetase.
Resolution2.563 Å
Binding residue
(original residue number in PDB)		G73 K74 T75 T76 G113 N382 F384 W412
Binding residue
(residue number reindexed from 1)		G71 K72 T73 T74 G111 N380 F382 W410
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K74 T76 R97 K108 A276 F304 F384 W412
Catalytic site (residue number reindexed from 1) K72 T74 R95 K106 A274 F302 F382 W410
Enzyme Commision number 6.3.4.3: formate--tetrahydrofolate ligase.
Gene Ontology
Molecular Function
GO:0004329 formate-tetrahydrofolate ligase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
Biological Process
GO:0006730 one-carbon metabolic process
GO:0035999 tetrahydrofolate interconversion

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4iol, PDBe:4iol, PDBj:4iol
PDBsum4iol
PubMed23533144
UniProtQ2RM91|FTHS_MOOTA Formate--tetrahydrofolate ligase (Gene Name=fhs)

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