Structure of PDB 1p31 Chain B Binding Site BS01

Receptor Information
>1p31 Chain B (length=465) Species: 727 (Haemophilus influenzae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKIIPEMRRVQQIHFIGIGGAGMSGIAEILLNEGYQISGSDIADGVVTQR
LAQAGAKIYIGHAEEHIEGASVVVVSSAIKDDNPELVTSKQKRIPVIQRA
QMLAEIMRFRHGIAVAGTHGKTTTTAMISMIYTQAKLDPTFVNGGLVKSA
GKNAHLGASRYLIAEADESDASFLHLQPMVSVVTNMEPDHMDTYEGDFEK
MKATYVKFLHNLPFYGLAVMCADDPVLMELVPKVGRQVITYGFSEQADYR
IEDYEQTGFQGHYTVICPNNERINVLLNVPGKHNALNATAALAVAKEEGI
ANEAILEALADFQGAGRRFDQLGEFIRPNGKVRLVDDYGHHPTEVGVTIK
AAREGWGDKRIVMIFQPHRYSRTRDLFDDFVQVLSQVDALIMLDVYAAGE
APIVGADSKSLCRSIRNLGKVDPILVSDTSQLGDVLDQIIQDGDLILAQG
AGSVSKISRGLAESW
Ligand information
Ligand IDEPU
InChIInChI=1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1
InChIKeyBEGZZYPUNCJHKP-DBYWSUQTSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[CH]1[CH](O[CH](CO)[CH](O)[CH]1OC(=C)C(O)=O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=C)C(=O)O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=C)C(=O)O
ACDLabs 10.04O=P(OC1OC(C(O)C(O/C(=C)C(=O)O)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
CACTVS 3.341CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C(O)=O)O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O
FormulaC20 H29 N3 O19 P2
NameURIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL) BUTYRIC ACID;
ENOLPYRUVYL-URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE
ChEMBL
DrugBank
ZINCZINC000024684039
PDB chain1p31 Chain B Residue 602 [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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PDB1p31 Crystal Structures of Active Fully Assembled Substrate- and Product-Bound Complexes of UDP-N-Acetylmuramic Acid:L-Alanine Ligase (MurC) from Haemophilus influenzae.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		G25 G27 G28 A29 G30 M31 D49 I50 H70 S84 A86 I87 R107 D175 S177 H198
Binding residue
(residue number reindexed from 1)		G17 G19 G20 A21 G22 M23 D41 I42 H62 S76 A78 I79 R99 D167 S169 H190
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) K129 T130 L154 E173 H198
Catalytic site (residue number reindexed from 1) K121 T122 L146 E165 H190
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
View graph for
Cellular Component
External links
PDB RCSB:1p31, PDBe:1p31, PDBj:1p31
PDBsum1p31
PubMed12837790
UniProtP45066|MURC_HAEIN UDP-N-acetylmuramate--L-alanine ligase (Gene Name=murC)

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