Structure of PDB 5bus Chain B Binding Site BS01

Receptor Information
>5bus Chain B (length=381) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TEQPNWLMQRAQLTPERIALIYEDQTVTFAELFAASKRMAEQLAAHSVRK
GDTAAILLQNRAEMVYAVHACFLLGVKAVLLNTKLSTHERLFQLEDSGSG
FLLTDSSFEKKEYEHIVQTIDVDELMKEAAEEIEIEAYMQMDATATLMYT
SGTTGKPKGVQQTFGNHYFSAVSSALNLGITEQDRWLIALPLFHISGLSA
LFKSVIYGMTVVLHQRFSVSDVLHSINRHEVTMISAVQTMLASLLEETCP
ESIRCILLGGGPPLPLLEECREKGFPVFQSYGMTETCSQIVTLSPEFSME
KLGSAGKPLFSCEIKIERDGQVCEPYEHGEIMVKGPNVMKSYFNRESANE
ASFQNGWLKTGDLGYLDNEGFLYVLDRRSDL
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 chain5bus Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5bus Structural Basis for the ATP-dependent Configuration of Adenylation Active Site in Bacillus subtilis o-Succinylbenzoyl-CoA Synthetase
Resolution2.603 Å
Binding residue
(original residue number in PDB)		G264 M288 T289 D367
Binding residue
(residue number reindexed from 1)		G260 M283 T284 D362
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) T152 S172 H196 T289 E290
Catalytic site (residue number reindexed from 1) T150 S170 H194 T284 E285
Enzyme Commision number 6.2.1.26: o-succinylbenzoate--CoA ligase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008756 o-succinylbenzoate-CoA ligase activity
GO:0016405 CoA-ligase activity
GO:0016874 ligase activity
Biological Process
GO:0009234 menaquinone biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5bus, PDBe:5bus, PDBj:5bus
PDBsum5bus
PubMed26276389
UniProtP23971|MENE_BACSU 2-succinylbenzoate--CoA ligase (Gene Name=menE)

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