Structure of PDB 2xg5 Chain A Binding Site BS01

Receptor Information
>2xg5 Chain A (length=216) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVSLDRTRAVFDGSEKSMTLDISNDNKQLPYLAQAWIENENQEKIITGPV
IATPPVQRLEPGAKSMVRLSTTPDISKLPQDRESLFYFNLREIPPRSEKA
NVLQIALQTKIKLFYRPAAIKTRPNEVWQDQLILNKVSGGYRIENPTPYY
VTVIGLGGSEKQAEEGEFETVMLSPRSEQTVKSANYNTPYLSYINDYGGR
PVLSFICNGSRCSVKK
Ligand information
Ligand IDEC2
InChIInChI=1S/C28H23NO3S/c30-23-16-21(15-20-11-6-10-17-7-4-5-12-22(17)20)24(18-13-14-18)27-29(23)25(28(31)32)26(33-27)19-8-2-1-3-9-19/h1-12,16,18,25-26H,13-15H2,(H,31,32)/t25-,26+/m0/s1
InChIKeyQSGWJHVTILGJTA-IZZNHLLZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1ccc(cc1)C2C(N3C(=O)C=C(C(=C3S2)C4CC4)Cc5cccc6c5cccc6)C(=O)O
OpenEye OEToolkits 1.6.1c1ccc(cc1)[C@@H]2[C@H](N3C(=O)C=C(C(=C3S2)C4CC4)Cc5cccc6c5cccc6)C(=O)O
CACTVS 3.352OC(=O)[CH]1[CH](SC2=C(C3CC3)C(=CC(=O)N12)Cc4cccc5ccccc45)c6ccccc6
CACTVS 3.352OC(=O)[C@@H]1[C@H](SC2=C(C3CC3)C(=CC(=O)N12)Cc4cccc5ccccc45)c6ccccc6
ACDLabs 10.04O=C3C=C(C(=C2SC(c1ccccc1)C(N23)C(=O)O)C4CC4)Cc6c5ccccc5ccc6
FormulaC28 H23 N O3 S
Name(2R,3R)-8-CYCLOPROPYL-7-(NAPHTHALEN-1-YLMETHYL)-5-OXO-2-PHENYL-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID
ChEMBL
DrugBank
ZINCZINC000058632227
PDB chain2xg5 Chain A Residue 1219 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xg5 Design and Synthesis of C-2 Substituted Thiazolo and Dihydrothiazolo Ring-Fused 2-Pyridones: Pilicides with Increased Antivirulence Activity.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		P30 Y31 L32 V56 I93 P94 P95
Binding residue
(residue number reindexed from 1)		P30 Y31 L32 V56 I93 P94 P95
Annotation score1
Binding affinityMOAD: ic50=22uM
PDBbind-CN: -logKd/Ki=4.66,IC50=22uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
Biological Process
GO:0043711 pilus organization
GO:0061077 chaperone-mediated protein folding
GO:0071555 cell wall organization
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2xg5, PDBe:2xg5, PDBj:2xg5
PDBsum2xg5
PubMed20586493
UniProtP15319|PAPD_ECOLX Chaperone protein PapD (Gene Name=papD)

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