Structure of PDB 4iok Chain B Binding Site BS01

Receptor Information
>4iok 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 chain4iok 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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PDB4iok Time passes yet errors remain: Comments on the structure of N(10) -formyltetrahydrofolate synthetase.
Resolution2.497 Å
Binding residue
(original residue number in PDB)		A70 G71 G73 K74 T75 T76 K108 G113 N382 A383 F384 P385 W412
Binding residue
(residue number reindexed from 1)		A68 G69 G71 K72 T73 T74 K106 G111 N380 A381 F382 P383 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:4iok, PDBe:4iok, PDBj:4iok
PDBsum4iok
PubMed23533144
UniProtQ2RM91|FTHS_MOOTA Formate--tetrahydrofolate ligase (Gene Name=fhs)

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