Structure of PDB 3wif Chain A Binding Site BS01

Receptor Information

>3wif Chain A (length=211) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KVQLQQSGAELVKPGASVKLSCKASGYTFTEYFIHWVKQRSGQGLEWIGW
FYPGSGSLNYNGKFKDKATFTADKSSSTVYLELSRLTSEDSAVYFCASHA
YDKEPYWGQGTLVTVSAAKTTPPSVYPLAPGSMVTLGCLVKGYFPEPVTV
TWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPAS
STKVDKKIVPR

Ligand information

Ligand ID

ON5

InChI

InChI=1S/C20H33ClO4/c1-2-3-6-9-15(22)12-13-17-16(18(21)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18+,19+/m0/s1

InChIKey

RDZUDQFNGNUIKH-JZFBHDEDSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]([C@@H]1C/C=C\CCCC(=O)O)Cl)O)O
CACTVS 3.385	CCCCC[CH](O)C=C[CH]1[CH](O)C[CH](Cl)[CH]1CC=CCCCC(O)=O
ACDLabs 12.01	ClC1CC(O)C(/C=C/C(O)CCCCC)C1C\C=C/CCCC(=O)O
OpenEye OEToolkits 1.7.6	CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)Cl)O)O
CACTVS 3.385	CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H](Cl)[C@@H]1C\C=C/CCCC(O)=O

Formula

C20 H33 Cl O4

Name

(Z)-7-[(1R,2R,3R,5R)-5-chloranyl-3-oxidanyl-2-[(E,3S)-3-oxidanyloct-1-enyl]cyclopentyl]hept-5-enoic acid

PDB chain

3wif Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3wif Crystal structure of anti-Prostaglandin E2 Fab fragment with Prostaglandin E2
Resolution	1.7 Å
Binding residue (original residue number in PDB)	F33 H35 W50 H99 Y101 D102 P105
Binding residue (residue number reindexed from 1)	F33 H35 W50 H99 Y101 D102 P105
Annotation score	1

External links

PDB	RCSB:3wif, PDBe:3wif, PDBj:3wif
PDBsum	3wif
PubMed

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