Structure of PDB 4jjz Chain B Binding Site BS01

Receptor Information
>4jjz Chain B (length=552) Species: 264732 (Moorella thermoacetica ATCC 39073) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIEIAQAAKMKPVMELARGLGIQEDEVELYGKYKAKISLDVYRRLKDKPD
GKLILVTAITPTPAGEGKTTTSVGLTDALARLGKRVMVCLREPSLGPSFG
IKGGAAGGGYAQVVPMEDINLHFTGDIHAVTYAHNLLAAMVDNHLQQGNV
LNIDPRTITWRRVIDLNDRALRNIVIGLGGKANGVPRETGFDISVASEVM
ACLCLASDLMDLKERFSRIVVGYTYDGKPVTAGDLEAQGSMALLMKDAIK
PNLVQTLENTPAFIHGGPFANIAHGCNSIIATKTALKLADYVVTEAGFGA
DLGAEKFYDVKCRYAGFKPDATVIVATVRALKMHGGVPKSDLATENLEAL
REGFANLEKHIENIGKFGVPAVVAINAFPTDTEAELNLLYELCAKAGAEV
ALSEVWAKGGEGGLELARKVLQTLESRPSNFHVLYNLDLSIKDKIAKIAT
EIYGADGVNYTAEADKAIQRYESLGYGNLPVVMAKTQYSFSDDMTKLGRP
RNFTITVREVRLSAGAGFIVPITGAIMTMPGLPKRPAACNIDIDADGVIT
GL
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 chain4jjz 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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PDB4jjz Mechanism of N10-formyltetrahydrofolate synthetase derived from complexes with intermediates and inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		A70 G73 K74 T75 T76 G113 N382 A383 F384 P385 W412
Binding residue
(residue number reindexed from 1)		A64 G67 K68 T69 T70 G107 N376 A377 F378 P379 W406
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) K68 T70 R91 K102 A270 F298 F378 W406
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:4jjz, PDBe:4jjz, PDBj:4jjz
PDBsum4jjz
PubMed22109967
UniProtQ2RM91|FTHS_MOOTA Formate--tetrahydrofolate ligase (Gene Name=fhs)

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