Structure of PDB 4op0 Chain A Binding Site BS01

Receptor Information
>4op0 Chain A (length=259) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MADRDRLRPPLDERSLRDQLIGAGSGWRQLDVVAQTGSTNADLLARAASG
ADIDGVVLIAEHQTAGRGRHGRGWAATARAQIILSVGVRVVDVPVQAWGW
LSLAAGLAVLDSVAPLITGLKWPNDVLARGGKLAGILAEVAQPFVVLGVG
LNVTQAPEEVDPDATSLLDLGVAAPDRNRIASRLLRELEARIIQWRNANP
QLAADYRARSLTIGSRVRVELPGGQDVVGIARDIDDQGRLCLDVGGRTVV
VSAGDVVHL
Ligand information
Ligand IDBT5
InChIInChI=1S/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/t9-,10+,11-,13-,15+,16+,19+/m0/s1
InChIKeyUTQCSTJVMLODHM-RHCAYAJFSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1NC2C(SCC2N1)CCCCC(=O)OP(=O)(O)OCC5OC(n3c4ncnc(N)c4nc3)C(O)C5O
OpenEye OEToolkits 1.7.5c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.5c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)CCCCC4C5C(CS4)NC(=O)N5)O)O)N
FormulaC20 H28 N7 O9 P S
NameBIOTINYL-5-AMP
ChEMBL
DrugBank
ZINCZINC000008551918
PDB chain4op0 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4op0 Active site conformational changes upon reaction intermediate biotinyl-5'-AMP binding in biotin protein ligase from Mycobacterium tuberculosis.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		S38 T39 N40 Q63 G66 R67 R69 R72 G73 W74 A75 I83 K138 G141 I142 V155 G156 N158 V166 D167 A170
Binding residue
(residue number reindexed from 1)		S38 T39 N40 Q63 G66 R67 R69 R72 G73 W74 A75 I83 K132 G135 I136 V149 G150 N152 V160 D161 A164
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R69 K138
Catalytic site (residue number reindexed from 1) R69 K132
Enzyme Commision number 6.3.4.15: biotin--[biotin carboxyl-carrier protein] ligase.
Gene Ontology
Molecular Function
GO:0004077 biotin--[biotin carboxyl-carrier protein] ligase activity
GO:0005524 ATP binding
GO:0009374 biotin binding
GO:0016874 ligase activity
GO:0042803 protein homodimerization activity
Biological Process
GO:0008284 positive regulation of cell population proliferation
GO:0036211 protein modification process
Cellular Component
GO:0005737 cytoplasm
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:4op0, PDBe:4op0, PDBj:4op0
PDBsum4op0
PubMed24723382
UniProtI6YFP0|BIRA_MYCTU Biotin--[acetyl-CoA-carboxylase] ligase (Gene Name=birA)

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