Structure of PDB 4hv4 Chain A Binding Site BS01

Receptor Information
>4hv4 Chain A (length=465) Species: 214092 (Yersinia pestis CO92) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VRHIHFVGIGGAGMGGIAEVLANEGYQISGSDLAPNSVTQHLTALGAQIY
FHHRPENVLDASVVVVSTAISADNPEIVAAREARIPVIRRAEMLAELMRY
RHGIAVAGTHGKTTTTAMLSSIYAEAGLDPTFVNGGLVKAAGTHARLGSS
RYLIAEADESDASFLHLQPMVAIVTNIEADHMDTYQGDFENLKQTFINFL
HNLPFYGRAVMCIDDPVVRELLPRVGRHITTYGFSDDADVQIASYRQEGP
QGHFTLRRQDKPLIEVTLNAPGRHNALNAAAAVAVATEEGIEDEDILRAL
VGFQGTGRRFDFLGNFPLAPVNGKEGSAMLVDDYGHHPTEVDATIKAARA
GWPDKRIVMLFQPHRYTRTRDLYDDFANVLSQVDVLLMLDVYAAGEPPIP
GADSRALCRTIRNRGKLDPILVPDSESAPEMLAQILNGEDLILVQGAGNI
GKIARKLAEHKLQPQ
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 chain4hv4 Chain A Residue 501 [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]
PDB4hv4 2.25 Angstrom resolution crystal structure of UDP-N-acetylmuramate--L-alanine ligase (murC) from Yersinia pestis CO92 in complex with AMP
Resolution2.25 Å
Binding residue
(original residue number in PDB)		H128 G129 T131 T132 H292 N296 R327 D351 Y352 E358 T362
Binding residue
(residue number reindexed from 1)		H110 G111 T113 T114 H274 N278 R309 D333 Y334 E340 T344
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) K130 T131 L155 E174 H199
Catalytic site (residue number reindexed from 1) K112 T113 L137 E156 H181
Enzyme Commision number 6.3.2.8: UDP-N-acetylmuramate--L-alanine ligase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008763 UDP-N-acetylmuramate-L-alanine ligase activity
GO:0016874 ligase activity
GO:0016881 acid-amino acid ligase activity
Biological Process
GO:0008360 regulation of cell shape
GO:0009058 biosynthetic process
GO:0009252 peptidoglycan biosynthetic process
GO:0051301 cell division
GO:0071555 cell wall organization
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4hv4, PDBe:4hv4, PDBj:4hv4
PDBsum4hv4
PubMed
UniProtQ8ZIE8|MURC_YERPE UDP-N-acetylmuramate--L-alanine ligase (Gene Name=murC)

[Back to BioLiP]