Structure of PDB 2jcb Chain B Binding Site BS01

Receptor Information
>2jcb Chain B (length=190) Species: 198094 (Bacillus anthracis str. Ames) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHVREEKLRLRKQIIEHMNSLSKERYTTLSEQIVFSLYEQKEWAEAKTIG
ITLSMENEVNTYPIIEKAWKEGKRVVVPKCNKETRTMSFRQISNFDQLET
VYMNLREPIPALTEEVNADEIDLQIVPGVAYTERGERIGYGGGYYDRYLV
HYKGKTLSLAYSFQMVEHIPVEPFDKNVEKIITEKGTMVK
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 chain2jcb Chain B Residue 1189 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2jcb Structure of 5-Formyltetrahydrofolate Cyclo-Ligase from Bacillus Anthracis (Ba4489).
Resolution1.6 Å
Binding residue
(original residue number in PDB)		R2 I136 G137 G139 G141 D144 R145 F172
Binding residue
(residue number reindexed from 1)		R4 I138 G139 G141 G143 D146 R147 F174
Annotation score5
Enzymatic activity
Enzyme Commision number 6.3.3.2: 5-formyltetrahydrofolate cyclo-ligase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0030272 5-formyltetrahydrofolate cyclo-ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0008150 biological_process
GO:0009396 folic acid-containing compound biosynthetic process
GO:0035999 tetrahydrofolate interconversion

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2jcb, PDBe:2jcb, PDBj:2jcb
PDBsum2jcb
PubMed17329806
UniProtA0A6L8PZ12

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