Structure of PDB 4pyd Chain D Binding Site BS01

Receptor Information
>4pyd Chain D (length=150) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
THINAAGEAHMVDVSAKAETVREARAEAFVTMRSETLAMIIDGRHHKGDV
FATARIAGIQAAKRTWDLIPLCHPLMLSKVEVNLQAEPEHNRVRIETLCR
LTGKTGVEMEALTAASVAALTIYDMCKAVQKDMVIGPVRLLAKSGGKDFK
Ligand information
Ligand ID8CS
InChIInChI=1S/C10H12N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2-3,6,9,12H,1H2,(H,18,19)(H4,11,13,14,15,17)/t2-,3+,6+,9-/m1/s1
InChIKeyPWFXLXMPGSLEOZ-RNCCKPSGSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC2=C(N[CH]3[CH](N2)O[CH]4CO[P](O)(=O)O[CH]4C3=O)C(=O)N1
ACDLabs 10.04O=C2C4OP(=O)(O)OCC4OC3NC=1N=C(N)NC(=O)C=1NC23
OpenEye OEToolkits 1.5.0C1C2C(C(=O)C3C(O2)NC4=C(N3)C(=O)NC(=N4)N)OP(=O)(O1)O
OpenEye OEToolkits 1.5.0C1[C@@H]2[C@@H](C(=O)[C@H]3[C@@H](O2)NC4=C(N3)C(=O)NC(=N4)N)O[P@@](=O)(O1)O
CACTVS 3.341NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@@H]4CO[P@](O)(=O)O[C@@H]4C3=O)C(=O)N1
FormulaC10 H12 N5 O7 P
Name(2R,4AR,5AR,11AR,12AS)-8-AMINO-2-HYDROXY-4A,5A,9,11,11A,12A-HEXAHYDRO[1,3,2]DIOXAPHOSPHININO[4',5':5,6]PYRANO[3,2-G]PTERIDINE-10,12(4H,6H)-DIONE 2-OXIDE
ChEMBL
DrugBank
ZINCZINC000058631721
PDB chain4pyd Chain F Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pyd Mechanism of pyranopterin ring formation in molybdenum cofactor biosynthesis.
Resolution3.186 Å
Binding residue
(original residue number in PDB)		K51 K131
Binding residue
(residue number reindexed from 1)		K47 K127
Annotation score4
Enzymatic activity
Enzyme Commision number 4.6.1.17: cyclic pyranopterin monophosphate synthase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0016829 lyase activity
GO:0042802 identical protein binding
GO:0061799 cyclic pyranopterin monophosphate synthase activity
Biological Process
GO:0006777 Mo-molybdopterin cofactor biosynthetic process
Cellular Component
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4pyd, PDBe:4pyd, PDBj:4pyd
PDBsum4pyd
PubMed25941396
UniProtP0A738|MOAC_ECOLI Cyclic pyranopterin monophosphate synthase (Gene Name=moaC)

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