Structure of PDB 4hv4 Chain B Binding Site BS01

Receptor Information
>4hv4 Chain B (length=462) Species: 214092 (Yersinia pestis CO92) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EMRRVRHIHFVGIGGAGMGGIAEVLANEGYQISGSDLAPNSVTQHLTALG
AQIYFHHRPENVLDASVVVVSTAISADNPEIVAAREARIPVIRRAEMLAE
LMRYRHGIAVAGTHGKTTTTAMLSSIYAEAGLDPTFVNGGLVKAAGTHAR
LGSSRYLIAEADESDASFLHLQPMVAIVTNIEADDFENLKQTFINFLHNL
PFYGRAVMCIDDPVVRELLPRVGRHITTYGFSDDADVQIASYRQEGPQGH
FTLRRQDKPLIEVTLNAPGRHNALNAAAAVAVATEEGIEDEDILRALVGF
QGTGRRFDFLGNFPLAPVNGKEGSAMLVDDYGHHPTEVDATIKAARAGWP
DKRIVMLFQPHRYTRTRDLYDDFANVLSQVDVLLMLDVYAAGEPPIPGAD
SRALCRTIRNRGKLDPILVPDSESAPEMLAQILNGEDLILVQGAGNIGKI
ARKLAEHKLQPQ
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 B Residue 501 [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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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 E358 T362
Binding residue
(residue number reindexed from 1)		H114 G115 T117 T118 H271 N275 R306 D330 E337 T341
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) K130 T131 L155 E174
Catalytic site (residue number reindexed from 1) K116 T117 L141 E160
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

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Molecular Function
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Biological Process
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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)

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