Structure of PDB 4tvw Chain A Binding Site BS01

Receptor Information
>4tvw Chain A (length=337) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STLRLLISDSYDPWFNLAVAECIFRQMPATQRVLFLWRNADTVVIGRAQN
PWKECNTRRMEEDNVRLARRSSGGGAVFHDLGNTCFTFMAGKPEYDKTIS
TSIVLNALNALGVSAEASGRNDLVVKTVEGDRKVSGSAYRETKDRGAHGG
TLLLNADLSRLANYLNPDKKKLAAKGITSVRSRVTNLTELLPGITHEQVC
EAITEAFFAHYGERVEAEIISPNKTPDLPNFAETFARQSSWEWNFGQAPA
FSHLLDERFTWGGVELHFDVEKGHITRAQVFTDSLNPAPLEALAGRLQGC
LYRADMLQQECEALLVDFPEQEKELRELSAWMAGAVR
Ligand information
Ligand ID37P
InChIInChI=1S/C27H27N7O10S/c28-25-22-26(30-11-29-25)34(12-31-22)27-24(39)23(38)20(44-27)10-42-45(40,41)33-21(37)4-2-1-3-13-7-16-19(9-17(13)36)43-18-8-14(35)5-6-15(18)32-16/h5-9,11-12,20,23-24,27,35,38-39H,1-4,10H2,(H,33,37)(H2,28,29,30)/t20-,23-,24-,27+/m1/s1
InChIKeyINHRVYHMUNZSSB-PKDYZCKRSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1C=C5Oc6cc(O)ccc6N=C5C=C1CCCCC(=O)NS(=O)(=O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
OpenEye OEToolkits 1.9.2c1cc2c(cc1O)OC3=CC(=O)C(=CC3=N2)CCCCC(=O)NS(=O)(=O)OC[C@@H]4[C@H]([C@H]([C@H](O4)n5cnc6c5ncnc6N)O)O
OpenEye OEToolkits 1.9.2c1cc2c(cc1O)OC3=CC(=O)C(=CC3=N2)CCCCC(=O)NS(=O)(=O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)CCCCC4=CC5=Nc6ccc(O)cc6OC5=CC4=O)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@H]3O[C@H](CO[S](=O)(=O)NC(=O)CCCCC4=CC5=Nc6ccc(O)cc6OC5=CC4=O)[C@@H](O)[C@H]3O
FormulaC27 H27 N7 O10 S
Name5'-O-{[5-(7-hydroxy-3-oxo-3H-phenoxazin-2-yl)pentanoyl]sulfamoyl}adenosine
ChEMBL
DrugBank
ZINCZINC000263620560
PDB chain4tvw Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4tvw Computational design of a red fluorophore ligase for site-specific protein labeling in living cells.
Resolution3.505 Å
Binding residue
(original residue number in PDB)		R70 S72 G75 V77 F78 H79 K133 A138 G149 T151 L153 L161 S179 V180 S182
Binding residue
(residue number reindexed from 1)		R70 S72 G75 V77 F78 H79 K133 A138 G149 T151 L153 L161 S179 V180 S182
Annotation score2
Enzymatic activity
Enzyme Commision number 6.3.1.20: lipoate--protein ligase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0016979 lipoate-protein ligase activity
GO:0017118 lipoyltransferase activity
Biological Process
GO:0009249 protein lipoylation
GO:0036211 protein modification process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4tvw, PDBe:4tvw, PDBj:4tvw
PDBsum4tvw
PubMed25313043
UniProtP32099|LPLA_ECOLI Lipoate-protein ligase A (Gene Name=lplA)

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