Structure of PDB 6kx7 Chain A Binding Site BS01

Receptor Information
>6kx7 Chain A (length=476) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VNAVHWFRKGLRLHDNPALKECIQGADTIRCVYILDPWFAGSSNVGINRW
RFLLQCLEDLDANLRKLNSRLFVIRGQPADVFPRLFKEWNITKLSIEYDS
EPFGKERDAAIKKLATEAGVEVIVRISHTLYDLDKIIELNGGQPPLTYKR
FQTLVSKMEPLEPADTITSDVIGKCMTPLSDDHDEKYGVPSLEELGFDTD
GLSSAVWPGGETEALTRLERHLERKNANSLLASPTGLSPYLRFGCLSCRL
FYFKLTDLYKKVKPPLSLYGQLLWREFFYTAATNNPRFDKMEGNPICVQI
PWDKNPEALAKWAEGRTGFPWIDAIMTQLRQEGWIHHLARHAVACFLTRG
DLWISWEEGMKVFEELLLDADWSINAGSWMWLSCSSFFQQFFHCYCPVGF
GRRTDPNGDYIRRYLPVLRGFPAKYIYDPWNAPEGIQKVAKCLIGVNYPK
PMVNHAEASRLNIERMKQIYQQLSRY
Ligand information
Ligand IDDYX
InChIInChI=1S/C24H24ClN3O4S/c1-32-19-10-8-18(9-11-19)28-22(20-14-33(30,31)15-21(20)27-28)26-23(29)24(12-2-3-13-24)16-4-6-17(25)7-5-16/h4-11H,2-3,12-15H2,1H3,(H,26,29)
InChIKeyDDCUCVXSGYHWRJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1)n2c(c3c(n2)CS(=O)(=O)C3)NC(=O)C4(CCCC4)c5ccc(cc5)Cl
CACTVS 3.385COc1ccc(cc1)n2nc3C[S](=O)(=O)Cc3c2NC(=O)C4(CCCC4)c5ccc(Cl)cc5
FormulaC24 H24 Cl N3 O4 S
Name1-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-5,5-bis(oxidanylidene)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentane-1-carboxamide
ChEMBL
DrugBank
ZINCZINC000003009451
PDB chain6kx7 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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PDB6kx7 Isoform-selective regulation of mammalian cryptochromes.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Q289 W292 R293 H355 R358 H359 F381 I392 S396 W397 W399 L400
Binding residue
(residue number reindexed from 1)		Q271 W274 R275 H337 R340 H341 F363 I374 S378 W379 W381 L382
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q289 W292 W320 H355 W374 W397
Catalytic site (residue number reindexed from 1) Q271 W274 W302 H337 W356 W379
Enzyme Commision number ?
External links
PDB RCSB:6kx7, PDBe:6kx7, PDBj:6kx7
PDBsum6kx7
PubMed32231341
UniProtP97784|CRY1_MOUSE Cryptochrome-1 (Gene Name=Cry1)

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