Structure of PDB 1r30 Chain A Binding Site BS01

Receptor Information

>1r30 Chain A (length=312) Species: 562 (Escherichia coli)

RPRWTLSQVTELFEKPLLDLLFEAQQVHRQHFDPRQVQVSTLLSIKTGAC
PEDCKYCPQSSRYKTGLEAERLMEVEQVLESARKAKAAGSTRFCMGAAWK
NPHERDMPYLEQMVQGVKAMGLEACMTLGTLSESQAQRLANAGLDYYNHN
LDTSPEFYGNIITTRTYQERLDTLEKVRDAGIKVCSGGIVGLGETVKDRA
GLLLQLANLPTPPESVPINMLVKVKGTPLADNDDVDAFDFIRTIAVARIM
MPTSYVRLSAGREQMNEQTQAMCFMAGANSIFYGCKLLTTPNPEEDKDLQ
LFRKLGLNPQQT

Ligand information

• Ligand ID: SAM
• InChI: InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1
• InChIKey: MEFKEPWMEQBLKI-FCKMPRQPSA-N
• SMILES:
  CACTVS 3.341: C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
  OpenEye OEToolkits 1.5.0: C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
  CACTVS 3.341: C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
  OpenEye OEToolkits 1.5.0: C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
  ACDLabs 10.04: [O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
• Formula: C15 H22 N6 O5 S
• Name: S-ADENOSYLMETHIONINE
• ChEMBL: CHEMBL1235831
• PDB chain: 1r30 Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1r30 Crystal structure of biotin synthase, an S-adenosylmethionine-dependent radical enzyme.
• Resolution: 3.4 Å
• Binding residue (original residue number in PDB): Y59 P61 G132 N153 D155 R173 I192 L224 V225 L291
• Binding residue (residue number reindexed from 1): Y56 P58 G129 N150 D152 R170 I189 L221 V222 L288
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): C53 C57 C60 C97 C128 C188 R260
• Catalytic site (residue number reindexed from 1): C50 C54 C57 C94 C125 C185 R257
• Enzyme Commision number: 2.8.1.6: biotin synthase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0004076 biotin synthase activity
• GO:0005506 iron ion binding
• GO:0005515 protein binding
• GO:0016740 transferase activity
• GO:0042803 protein homodimerization activity
• GO:0046872 metal ion binding
• GO:0051536 iron-sulfur cluster binding
• GO:0051537 2 iron, 2 sulfur cluster binding
• GO:0051539 4 iron, 4 sulfur cluster binding

Biological Process

• GO:0009102 biotin biosynthetic process
• GO:0042364 water-soluble vitamin biosynthetic process
• GO:0044272 sulfur compound biosynthetic process

External links

• PDB: RCSB:1r30, PDBe:1r30, PDBj:1r30
• PDBsum: 1r30
• PubMed: 14704425
• UniProt: P12996|BIOB_ECOLI Biotin synthase (Gene Name=bioB)