Structure of PDB 5zer Chain B Binding Site BS01

Receptor Information

>5zer Chain B (length=346) Species: 1140 (Synechococcus elongatus PCC 7942 = FACHB-805)

TAHRFLFVSTPVGPLGSGRGGGVELTLPNLAKALTQRGHQVSVLAPAGSV
LPDLPLETVPGTWQSTAQSHGRATPAEIPAESVLARLWDRAHQQQADFDL
ILNFAYDWLPLYLTPFFKTPVAHLISMGSLSEVMDQAIATSLDRYPGSIA
VHSLAQAATFPFGDRCLCIGNALDLAAYGFNPEPEPVLGWVGRIAPEKGL
EDAIQAAQQAGLPLRVWGALTEPDYWQRLQRAVSYQGFVSTDELQRGLGR
CQGLLMTPKWFGNVAIEALACGLPVIAYARGGPLEIIEQGKSGWLVEPDQ
QAALVNAIGQLSSLDRAYCRAQAEARFSLAAMGQRLEAWLLPLLSR

Ligand information

• Ligand ID: HBI
• InChI: InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1
• InChIKey: FEMXZDUTFRTWPE-DZSWIPIPSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C(C1=NC2=C(NC1)N=C(NC2=O)N)O)O
  OpenEye OEToolkits 1.5.0: C[C@@H]([C@@H](C1=NC2=C(NC1)N=C(NC2=O)N)O)O
  CACTVS 3.341: C[C@H](O)[C@H](O)C1=NC2=C(NC1)N=C(N)NC2=O
  ACDLabs 10.04: O=C1NC(=NC=2NCC(=NC1=2)C(O)C(O)C)N
  CACTVS 3.341: C[CH](O)[CH](O)C1=NC2=C(NC1)N=C(N)NC2=O
• Formula: C9 H13 N5 O3
• Name: 7,8-DIHYDROBIOPTERIN
• DrugBank: DB04400
• ZINC: ZINC000018181336
• PDB chain: 5zer Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5zer UDP Glucose alpha tetrahydrobiopterin glycosyltransferase from Synechococcus species PCC 7942 - BH2 complex form
• Resolution: 2.39 Å
• Binding residue (original residue number in PDB): V13 V24 S66 T67 A68 A106 Y107 D108 S127
• Binding residue (residue number reindexed from 1): V12 V23 S65 T66 A67 A105 Y106 D107 S126
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016757 glycosyltransferase activity

External links

• PDB: RCSB:5zer, PDBe:5zer, PDBj:5zer
• PDBsum: 5zer
• UniProt: Q31LX1