Structure of PDB 4y9v Chain A Binding Site BS01

Receptor Information

>4y9v Chain A (length=603) Species: 1187128 (Acinetobacter phage AP22)

ANSASAILDKSGISQQEVNDLTAHLDTYLKKMNILPSEDISTVLNQVKSD
GVKKLHVKSREYIVNSLIEFTDDFEFVNETGTVFNFGDTGGFYASGSHTQ
ITTLASDIVKNQSQSFDVADASQIQKGDWLVIYCTDDFSYSPYRNYYRKG
EFVEVASVSGNTVKFFGRAYDNYLTSENIVILKVNPINFKFNYLKTVSTD
NNPNVPLVIDYARNFETGYFENKGGKFAGLRLRRCFNFNIAINSAKNNAP
ANTLNYGIQISNCQNYNYFGGSNNSTRHAVAIGGDGDLGCVPCRNGYVSG
AILHSETDTSGADMHGNVERTVYDHCTTNYATFGAGDNEYSNCDIYEREG
QGCVLIAEPRGGEFKLTNNTYYTKTPLNSWSLVHGIIEKQLHEDLTVKLD
GGCINGVGGASAGIVTIRQSNALNEALTKKVNVHITGGVSCDFDALRHWA
WVEDGTIGRYTVPIGYIIVDDVVNTKDTANPYLIYPSQSTLATNVKTRQM
LQQGVVSVTSAVNNTATRANVINLKYKYSKAPNVIVSVGNLVGSASWDAT
FFNEDTNVEPLRTPTPVNSLVAIDQVRPAILWNKKVVTPKTFNLYWESGI
REI

Ligand information

• Ligand ID: 49S
• InChI: InChI=1S/C8H13NO7/c1-2(10)9-3-4(11)5(12)6(7(13)14)16-8(3)15/h3-6,8,11-12,15H,1H3,(H,9,10)(H,13,14)/t3-,4+,5-,6-,8+/m0/s1
• InChIKey: KSOXQRPSZKLEOR-YMPULBMMSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: CC(=O)NC1C(C(C(OC1O)C(=O)O)O)O
  CACTVS 3.385: CC(=O)N[CH]1[CH](O)O[CH]([CH](O)[CH]1O)C(O)=O
  ACDLabs 12.01: O=C(O)C1OC(O)C(NC(=O)C)C(O)C1O
  OpenEye OEToolkits 1.9.2: CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@H]1O)C(=O)O)O)O
  CACTVS 3.385: CC(=O)N[C@@H]1[C@H](O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O
• Formula: C8 H13 N O7
• Name: 2-acetamido-2-deoxy-beta-D-mannopyranuronic acid;
  2-(acetylamino)-2-deoxy-beta-D-mannopyranuronic acid;
  2-acetamido-2-deoxy-beta-D-mannuronic acid;
  2-acetamido-2-deoxy-D-mannuronic acid;
  2-acetamido-2-deoxy-mannuronic acid
• PDB chain: 4y9v Chain B Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4y9v Structure of Acinetobacter baumannii bacteriophage AP22 polysaccharide degrading lyase in complex with A. baumannii capsular saccharide at 0.9 A resolution
• Resolution: 0.9 Å
• Binding residue (original residue number in PDB): R268 Y270 L378 Y380 Q383 G407 G408 H439
• Binding residue (residue number reindexed from 1): R144 Y146 L254 Y256 Q259 G283 G284 H315
• Annotation score: 1

External links

• PDB: RCSB:4y9v, PDBe:4y9v, PDBj:4y9v
• PDBsum: 4y9v
• UniProt: I2GUG1