Structure of PDB 1mb9 Chain A Binding Site BS04

Receptor Information
>1mb9 Chain A (length=485) Species: 1901 (Streptomyces clavuligerus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVLPAAFGFLASARTGAPGPVFATRGSHTDIDTPQGERSLAATLVHAPSV
APDRAVARSLTGAPTTAVLAGEIYNRDELLSVLPAGPAPEGDAELVLRLL
ERYDLHAFRLVNGRFATVVRTGDRVLLATDHAGSVPLYTCVAPGEVRAST
EAKALAAFPLADARRVAGLTGVYQVPAGAVMDIDLGSGTAVTHRTWTPGL
SRRILPEGEAVAAVRAALEKAVAQRVTPGDTPLVVLSGGIDSSGVAACAH
RAAGELDTVSMGTDTSNEFREARAVVDHLRTRHREITIPTTELLAQLPYA
VWASESVDPDIIEYLLPLTALYRALDGPERRILTGYGADIPLGGMHREDR
LPALDTVLAHDMATFDGLNEMSPVLSTLAGHWTTHPYWDREVLDLLVSLE
AGLKRRHGRDKWVLRAAMADALPAETVNRPKSSFSRLLLDHGVAEDRVHE
AKRQVVRELFDLTVGGGRHPSEVDTDDVVRSVADR
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain1mb9 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1mb9 The catalytic cycle of beta -lactam synthetase observed by x-ray crystallographic snapshots
Resolution2.11 Å
Binding residue
(original residue number in PDB)		V247 L248 S249 G251 D253 S254 S272 M273 L330 G347 D351 K423 K443
Binding residue
(residue number reindexed from 1)		V235 L236 S237 G239 D241 S242 S260 M261 L318 G335 D339 K411 K431
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) A76 G77 D322 Y348 E382 K443
Catalytic site (residue number reindexed from 1) A70 G71 D310 Y336 E370 K431
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:1mb9, PDBe:1mb9, PDBj:1mb9
PDBsum1mb9
PubMed12409610
UniProtP0DJQ7|BLS_STRCL Carboxyethyl-arginine beta-lactam-synthase (Gene Name=bls)

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