Structure of PDB 3a7a Chain A Binding Site BS01

Receptor Information
>3a7a Chain A (length=337) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STLRLLISDSYDPWFNLAVEECIFRQMPATQRVLFLWRNADTVVIGRAQN
PWKECNTRRMEEDNVRLARRSSGGGAVFHDLGNTCFTFMAGKPEYDKTIS
TSIVLNALNALGVSAEASGRNDLVVKTVEGDRKVSGSAYRETKDRGFHHG
TLLLNADLSRLANYLNPDKKKLAAKGITSVRSRVTNLTELLPGITHEQVC
EAITEAFFAHYGERVEAEIISPNKTPDLPNFAETFARQSSWEWNFGQAPA
FSHLLDERFTWGGVELHFDVEKGHITRAQVFTDSLNPAPLEALAGRLQGC
LYRADMLQQECEALLVDFPEQEKELRELSAWMAGAVR
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain3a7a Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3a7a Global conformational change associated with the two-step reaction catalyzed by Escherichia coli lipoate-protein ligase A.
Resolution3.1 Å
Binding residue
(original residue number in PDB)
G75 V77 F78 K133 T151 L153 V180 R181 S182 V184
Binding residue
(residue number reindexed from 1)
G75 V77 F78 K133 T151 L153 V180 R181 S182 V184
Annotation score5
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:3a7a, PDBe:3a7a, PDBj:3a7a
PDBsum3a7a
PubMed20089862
UniProtP32099|LPLA_ECOLI Lipoate-protein ligase A (Gene Name=lplA)

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