Structure of PDB 4pyd Chain B Binding Site BS01

Receptor Information
>4pyd Chain B (length=140) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
INAAGEAHMVDVSAKAETVREARAEAFVTMRSETLAMIIDGKGDVFATAR
IAGIQAAKRTWDLIPLCHPLMLSKVEVNLQAEPEHNRVRIETLCRLTGKT
GVEMEALTAASVAALTIYDMCKAVQKDMVIGPVRLLAKSG
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 B 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)		C76 H77 L79 T109 G110 E112 M113 E114 K147
Binding residue
(residue number reindexed from 1)		C67 H68 L70 T100 G101 E103 M104 E105 K138
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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