Structure of PDB 1r30 Chain A Binding Site BS04

Receptor Information
>1r30 Chain A (length=312) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPRWTLSQVTELFEKPLLDLLFEAQQVHRQHFDPRQVQVSTLLSIKTGAC
PEDCKYCPQSSRYKTGLEAERLMEVEQVLESARKAKAAGSTRFCMGAAWK
NPHERDMPYLEQMVQGVKAMGLEACMTLGTLSESQAQRLANAGLDYYNHN
LDTSPEFYGNIITTRTYQERLDTLEKVRDAGIKVCSGGIVGLGETVKDRA
GLLLQLANLPTPPESVPINMLVKVKGTPLADNDDVDAFDFIRTIAVARIM
MPTSYVRLSAGREQMNEQTQAMCFMAGANSIFYGCKLLTTPNPEEDKDLQ
LFRKLGLNPQQT
Ligand information
Ligand IDDTB
InChIInChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1
InChIKeyAUTOLBMXDDTRRT-JGVFFNPUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1C(NC(=O)N1)CCCCCC(=O)O
OpenEye OEToolkits 1.7.6C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)O
CACTVS 3.385C[C@@H]1NC(=O)N[C@@H]1CCCCCC(O)=O
ACDLabs 12.01C1(=O)NC(C(N1)C)CCCCCC(=O)O
CACTVS 3.385C[CH]1NC(=O)N[CH]1CCCCCC(O)=O
FormulaC10 H18 N2 O3
Name6-(5-METHYL-2-OXO-IMIDAZOLIDIN-4-YL)-HEXANOIC ACID;
D-DESTHIOBIOTIN
ChEMBLCHEMBL1232381
DrugBankDB03775
ZINCZINC000094437777
PDB chain1r30 Chain A Residue 502 [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)		L45 N222 A263 L291 T292 T293
Binding residue
(residue number reindexed from 1)		L42 N219 A260 L288 T289 T290
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) 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

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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