Structure of PDB 1r30 Chain B Binding Site BS01

Receptor Information
>1r30 Chain B (length=313) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HRPRWTLSQVTELFEKPLLDLLFEAQQVHRQHFDPRQVQVSTLLSIKTGA
CPEDCKYCPQSSRYKTGLEAERLMEVEQVLESARKAKAAGSTRFCMGAAW
KNPHERDMPYLEQMVQGVKAMGLEACMTLGTLSESQAQRLANAGLDYYNH
NLDTSPEFYGNIITTRTYQERLDTLEKVRDAGIKVCSGGIVGLGETVKDR
AGLLLQLANLPTPPESVPINMLVKVKGTPLADNDDVDAFDFIRTIAVARI
MMPTSYVRLSAGREQMNEQTQAMCFMAGANSIFYGCKLLTTPNPEEDKDL
QLFRKLGLNPQQT
Ligand information
Ligand IDSAM
InChIInChI=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
InChIKeyMEFKEPWMEQBLKI-FCKMPRQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[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 1.5.0C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[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
FormulaC15 H22 N6 O5 S
NameS-ADENOSYLMETHIONINE
ChEMBLCHEMBL1235831
DrugBank
ZINC
PDB chain1r30 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1r30 Crystal structure of biotin synthase, an S-adenosylmethionine-dependent radical enzyme.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		Y59 G132 N153 D155 R173 I192 L224 V225 L291
Binding residue
(residue number reindexed from 1)		Y57 G130 N151 D153 R171 I190 L222 V223 L289
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) C53 C57 C60 C97 C128 C188 R260
Catalytic site (residue number reindexed from 1) C51 C55 C58 C95 C126 C186 R258
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1r30, PDBe:1r30, PDBj:1r30
PDBsum1r30
PubMed14704425
UniProtP12996|BIOB_ECOLI Biotin synthase (Gene Name=bioB)

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