Structure of PDB 7d19 Chain A Binding Site BS01

Receptor Information
>7d19 Chain A (length=482) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVNAVHWFRKGLRLHDNPALKECIQGADTIRCVYILDPWFAGSSNVGINR
WRFLLQCLEDLDANLRKLNSRLFVIRGQPADVFPRLFKEWNITKLSIEYD
SEPFGKERDAAIKKLATEAGVEVIVRISHTLYDLDKIIELNGGQPPLTYK
RFQTLVSKMLEMPADTITSDVIGKCMTPLSDDHDEKYGVPSLEELGFDTD
GLSSAVWPGGETEALTRLERHLERKAWVANANSLLASPTGLSPYLRFGCL
SCRLFYFKLTDLYKKVKKNSSPPLSLYGQLLWREFFYTAATNNPRFDKME
GNPICVQIPWDKNPEALAKWAEGRTGFPWIDAIMTQLRQEGWIHHLARHA
VACFLTRGDLWISWEEGMKVFEELLLDADWSINAGSWMWLSCSSFFQQFF
HCYCPVGFGRRTDPNGDYIRRYLPVLRGFPAKYIYDPWNAPEGIQKVAKC
LIGVNYPKPMVNHAEASRLNIERMKQIYQQLS
Ligand information
Ligand IDGOC
InChIInChI=1S/C27H23N3O2S/c1-17-8-13-24(18(2)14-17)30-26(22-15-33-16-23(22)29-30)28-27(32)21-11-9-20(10-12-21)25(31)19-6-4-3-5-7-19/h3-14H,15-16H2,1-2H3,(H,28,32)
InChIKeyXTWGDUKLCYCIKR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(n2nc3CSCc3c2NC(=O)c4ccc(cc4)C(=O)c5ccccc5)c(C)c1
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)C)n2c(c3c(n2)CSC3)NC(=O)c4ccc(cc4)C(=O)c5ccccc5
FormulaC27 H23 N3 O2 S
NameN-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(phenylcarbonyl)benzamide
ChEMBL
DrugBank
ZINCZINC000009404502
PDB chain7d19 Chain A Residue 501 [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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PDB7d19 Photopharmacological Manipulation of Mammalian CRY1 for Regulation of the Circadian Clock.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		Q289 W292 F296 H355 R358 F381 I392 S396 W397 W399 Q407 F409
Binding residue
(residue number reindexed from 1)		Q279 W282 F286 H345 R348 F371 I382 S386 W387 W389 Q397 F399
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q289 W292 W320 H355 W374 W397
Catalytic site (residue number reindexed from 1) Q279 W282 W310 H345 W364 W387
Enzyme Commision number ?
External links
PDB RCSB:7d19, PDBe:7d19, PDBj:7d19
PDBsum7d19
PubMed33464888
UniProtP97784|CRY1_MOUSE Cryptochrome-1 (Gene Name=Cry1)

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