Structure of PDB 5tnf Chain C Binding Site BS01

Receptor Information
>5tnf Chain C (length=297) Species: 208963 (Pseudomonas aeruginosa UCBPP-PA14) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEEFPVPNGFESAYREVDGVKLHYVKGGQGPLVMLVHGFGQTWYEWHQLM
PELAKRFTVIAPDLPGLGQSEPPKTGYSGEQVAVYLHKLARQFSPDRPFD
LVAHDIGIWNTYPMVVKNQADIARLVYMQAPIPDARIYRFPAFTAQGESL
VWHFSFFAADDRLAETLIAGKERFFLEHFIKSHASNTEVFSERLLDLYAR
SYAKPHSLNASFEYYRALNESVRQNAELAKTRLQMPTMTLAGGGHGGMGT
FQLEQMKAYAEDVEGHVLPGCGHWLPEECAAPMNRLVIDFLSRGRHH
Ligand information
Ligand ID7HW
InChIInChI=1S/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2,1H3,(H,25,26)/b4-3-,9-7?,10-8-,15-13-,16-14-/t20-,21-/m1/s1
InChIKeyFFXKPSNQCPNORO-KVZKRMIJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[CH](O)[CH](O)CC=CCC=CCC=CCC=CCC=CCCC(O)=O
ACDLabs 12.01CCC(C(O)C[C@H]=CC/C=C\C[C@H]=[C@H]C[C@H]=[C@H]C[C@H]=CCCC(=O)O)O
CACTVS 3.385CC[C@@H](O)[C@H](O)C\C=C/C/C=C\C\C=C/C\C=C/C\C=C/CCC(O)=O
OpenEye OEToolkits 2.0.6CCC(C(CC=CCC=CCC=CCC=CCC=CCCC(=O)O)O)O
OpenEye OEToolkits 2.0.6CC[C@H]([C@@H](C/C=C\C/C=C\C/C=C\CC=CC/C=C\CCC(=O)O)O)O
FormulaC22 H34 O4
Name(4Z,7Z,10Z,13Z,16Z,19R,20R)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid
ChEMBL
DrugBank
ZINC
PDB chain5tnf Chain C Residue 401 [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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PDB5tnf Active-Site Flexibility and Substrate Specificity in a Bacterial Virulence Factor: Crystallographic Snapshots of an Epoxide Hydrolase.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		D129 Q153 A154 L174 H177 F178 F203 Y239 G270 M272 F275 H297
Binding residue
(residue number reindexed from 1)		D105 Q129 A130 L150 H153 F154 F179 Y215 G246 M248 F251 H273
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F63 T66 D129 I130 H177 Y239 H269 H297
Catalytic site (residue number reindexed from 1) F39 T42 D105 I106 H153 Y215 H245 H273
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:5tnf, PDBe:5tnf, PDBj:5tnf
PDBsum5tnf
PubMed28392259
UniProtA0A0H2ZD27

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