Structure of PDB 5f1g Chain A Binding Site BS01

Receptor Information
>5f1g Chain A (length=351) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQ
PVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPATKYWPELTAKQWN
GITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYAN
SSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPPEEKNYAWG
YREGKAVHVSPGALDAEAYGVKSTIEDMARWVRSNMNPRDINDKTLQQGI
QLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINAAHPVKAITPPTPAVRA
SWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVAAAWQILNAL
Q
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 chain5f1g Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5f1g Structural and mechanistic insights into the inhibition of class C beta-lactamases through the adenylylation of the nucleophilic serine.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		S61 Q117 D120 Y147 N149 Y218 G316 A317 T318
Binding residue
(residue number reindexed from 1)		S62 Q118 D121 Y148 N150 Y219 G307 A308 T309
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S61 K64 Y109 A111 V118 Y147 G153 E269 K314 A317
Catalytic site (residue number reindexed from 1) S62 K65 Y110 A112 V119 Y148 G154 E270 K305 A308
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
Biological Process
GO:0017001 antibiotic catabolic process
GO:0046677 response to antibiotic
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5f1g, PDBe:5f1g, PDBj:5f1g
PDBsum5f1g
PubMed27999057
UniProtA7TUE6

[Back to BioLiP]