Structure of PDB 2j7l Chain A Binding Site BS01

Receptor Information
>2j7l Chain A (length=210) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVSLDRTRAVFDGSEKSMTLDISNDNKQLPYLAQAWIENENQEKIITGPV
IATPPVQRLDPGAKSMVRLSTTPDISKLPQDRESLFYFNLREIPPRSEQI
ALQTKIKLFYRPAAIKTRPNEVWQDQLILNKVSGGYRIENPTPYYVTVIG
LGGSEKQAEEGEFETVMLSPRSEQTVKSANYNTPYLSYINDYGGRPVLSF
ICNGSRCSVK
Ligand information
Ligand IDXC2
InChIInChI=1S/C27H28N2O4S/c30-25-22(15-28-10-12-33-13-11-28)21(14-19-6-3-5-17-4-1-2-7-20(17)19)24(18-8-9-18)26-29(25)23(16-34-26)27(31)32/h1-7,18,23H,8-16H2,(H,31,32)/t23-/m0/s1
InChIKeyQFNHKTSOHATKEL-QHCPKHFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2CC3=C(C(=O)N4[C@@H](CSC4=C3C5CC5)C(=O)O)CN6CCOCC6
ACDLabs 10.04O=C2C(=C(C(=C1SCC(N12)C(=O)O)C3CC3)Cc5c4ccccc4ccc5)CN6CCOCC6
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2CC3=C(C(=O)N4C(CSC4=C3C5CC5)C(=O)O)CN6CCOCC6
CACTVS 3.341OC(=O)[CH]1CSC2=C(C3CC3)C(=C(CN4CCOCC4)C(=O)N12)Cc5cccc6ccccc56
CACTVS 3.341OC(=O)[C@@H]1CSC2=C(C3CC3)C(=C(CN4CCOCC4)C(=O)N12)Cc5cccc6ccccc56
FormulaC27 H28 N2 O4 S
Name(3R)-8-CYCLOPROPYL-6-(MORPHOLIN-4-YLMETHYL)-7-(1-NAPHTHYLMETHYL)-5-OXO-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID
ChEMBL
DrugBank
ZINCZINC000009132740
PDB chain2j7l Chain A Residue 1216 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2j7l Rationally Designed Small Compounds Inhibit Pilus Biogenesis in Uropathogenic Bacteria.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L32 R58 P95 R96
Binding residue
(residue number reindexed from 1)		L32 R58 P95 R96
Annotation score1
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:2j7l, PDBe:2j7l, PDBj:2j7l
PDBsum2j7l
PubMed17098869
UniProtP15319|PAPD_ECOLX Chaperone protein PapD (Gene Name=papD)

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