Structure of PDB 1mc1 Chain B Binding Site BS03
Receptor Information
>1mc1 Chain B (length=498) Species:
1901
(Streptomyces clavuligerus) [
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APVLPAAFGFLASARTGGGRAPGPVFATRGSHTDIDTPQGERSLAATLVH
APSVAPDRAVARSLTGAPTTAVLAGEIYNRDELLSVLPAGPAPEGDAELV
LRLLERYDLHAFRLVNGRFATVVRTGDRVLLATDHAGSVPLYTCVAPGEV
RASTEAKALAAHRDPKGFPLADARRVAGLTGVYQVPAGAVMDIDLGSGTA
VTHRTWTPGLSRRILPEGEAVAAVRAALEKAVAQRVTPGDTPLVVLSGGI
DSSGVAACAHRAAGELDTVSMGTDTSNEFREARAVVDHLRTRHREITIPT
TELLAQLPYAVWASESVDPDIIEYLLPLTALYRALDGPERRILTGYGADI
PLGGMHREDRLPALDTVLAHDMATFDGLNEMSPVLSTLAGHWTTHPYWDR
EVLDLLVSLEAGLKRRHGRDKWVLRAAMADALPAETVNRPKLTSSFSRLL
LDHGVAEDRVHEAKRQVVRELFDLTVGGGRHPSEVDTDDVVRSVADRT
Ligand information
Ligand ID
AMP
InChI
InChI=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
InChIKey
UDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
Software
SMILES
CACTVS 3.370
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01
O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
Formula
C10 H14 N5 O7 P
Name
ADENOSINE MONOPHOSPHATE
ChEMBL
CHEMBL752
DrugBank
DB00131
ZINC
ZINC000003860156
PDB chain
1mc1 Chain B Residue 705 [
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Receptor-Ligand Complex Structure
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PDB
1mc1
The catalytic cycle of beta -lactam synthetase observed by x-ray crystallographic snapshots
Resolution
2.16 Å
Binding residue
(original residue number in PDB)
V247 L248 S272 M273 L330 G347 Y348
Binding residue
(residue number reindexed from 1)
V245 L246 S270 M271 L328 G345 Y346
Annotation score
5
Enzymatic activity
Catalytic site (original residue number in PDB)
A76 G77 D322 Y348 E382 K443
Catalytic site (residue number reindexed from 1)
A74 G75 D320 Y346 E380 K441
Enzyme Commision number
6.3.3.4
: (carboxyethyl)arginine beta-lactam-synthase.
Gene Ontology
Molecular Function
GO:0004066
asparagine synthase (glutamine-hydrolyzing) activity
GO:0005524
ATP binding
GO:0016874
ligase activity
GO:0034027
(carboxyethyl)arginine beta-lactam-synthase activity
GO:0046872
metal ion binding
Biological Process
GO:0006529
asparagine biosynthetic process
GO:0033050
clavulanic acid biosynthetic process
Cellular Component
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:1mc1
,
PDBe:1mc1
,
PDBj:1mc1
PDBsum
1mc1
PubMed
12409610
UniProt
P0DJQ7
|BLS_STRCL Carboxyethyl-arginine beta-lactam-synthase (Gene Name=bls)
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