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Structure of PDB 1gqy Chain B Binding Site BS01

Receptor Information

>1gqy Chain B (length=469) Species: 727 (Haemophilus influenzae)

EEIRKIIPEMRRVQQIHFIGIGGAGMSGIAEILLNEGYQISGSDIADGVV
TQRLAQAGAKIYIGHAEEHIEGASVVVVSSAIKDDNPELVTSKQKRIPVI
QRAQMLAEIMRFRHGIAVAGTHGKTTTTAMISMIYTQAKLDPTFVNGGLV
KSAGKNAHLGASRYLIAEADESDASFLHLQPMVSVVTNMEPDHMDTYEGD
FEKMKATYVKFLHNLPFYGLAVMCADDPVLMELVPKVGRQVITYGFSEQA
DYRIEDYEQTGFQGHYTVICPNNERINVLLNVPGKHNALNATAALAVAKE
EGIANEAILEALADFQGAGRRFDQLGEFIRPNGKVRLVDDYGHHPTEVGV
TIKAAREGWGDKRIVMIFQPHRYSRTRDLFDDFVQVLSQVDALIMLDVYA
AGEAPIVGADSKSLCRSIRNLGKVDPILVSDTSQLGDVLDQIIQDGDLIL
AQGAGSVSKISRGLAESWK

Ligand information

• Ligand ID: ACP
• InChI: InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
• InChIKey: UFZTZBNSLXELAL-IOSLPCCCSA-N
• SMILES:
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
  ACDLabs 10.04: O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
• Formula: C11 H18 N5 O12 P3
• Name: PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
  ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
• ChEMBL: CHEMBL133463
• DrugBank: DB03909
• ZINC: ZINC000008295124
• PDB chain: 1gqy Chain B Residue 1475

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1gqy Crystal Structures of Udp-N-Acetylmuramate-L-Alanine Ligase (Murc) from Haemophilus Influenzae
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): T126 H127 G128 K129 T130 T131 H291 N295 R326 D345 G347 H348 E352 T356
• Binding residue (residue number reindexed from 1): T121 H122 G123 K124 T125 T126 H286 N290 R321 D340 G342 H343 E347 T351
• Annotation score: 3

Enzymatic activity

• Catalytic site (original residue number in PDB): K129 T130 L154 E173 H198
• Catalytic site (residue number reindexed from 1): K124 T125 L149 E168 H193
• 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

External links

• PDB: RCSB:1gqy, PDBe:1gqy, PDBj:1gqy
• PDBsum: 1gqy
• UniProt: P45066|MURC_HAEIN UDP-N-acetylmuramate--L-alanine ligase (Gene Name=murC)

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