Structure of PDB 4mlp Chain A Binding Site BS01

Receptor Information

>4mlp Chain A (length=492) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ASSVHWFRKGLRLHDNPALLAAVRGARCVRCVYILDPWFAASSSVGINRW
RFLLQSLEDLDTSLRKLNSRLFVVRGQPADVFPRLFKEWGVTRLTFEYDS
EPFGKERDAAIMKMAKEAGVEVVTENSHTLYDLDRIIELNGQKPPLTYKR
FQALISRMELPKKPAVAVSSQQMESCRAEIQENHDDTYGVPSLEELGFPT
EGLGPAVWQGGETEALARLDKHLERKAWVANYERPRMNANSLLASPTGLS
PYLRFGCLSCRLFYYRLWDLYKKVKRNSTPPLSLFGQLLWREFFYTAATN
NPRFDRMEGNPICIQIPWDRNPEALAKWAEGKTGFPWIDAIMTQLRQEGW
IHHLARHAVACFLTRGDLWVSWESGVRVFDELLLDADFSVNAGSWMWLSC
SAFFQQFFHCYCPVGFGRRTDPSGDYIRRYLPKLKGFPSRYIYEPWNAPE
SVQKAAKCIIGVDYPRPIVNHAETSRLNIERMKQIYQQLSRY

Ligand information

Ligand ID

2CX

InChI

InChI=1S/C21H22N2O4S/c1-28(25,26)22(15-17-7-6-12-27-17)13-16(24)14-23-20-10-4-2-8-18(20)19-9-3-5-11-21(19)23/h2-12,16,24H,13-15H2,1H3/t16-/m1/s1

InChIKey

OQAFDLPAPSSOHY-MRXNPFEDSA-N

SMILES

Software	SMILES
ACDLabs 12.01	O=S(=O)(N(Cc1occc1)CC(O)Cn4c2ccccc2c3ccccc34)C
CACTVS 3.385	C[S](=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c3ccccc13)Cc4occc4
OpenEye OEToolkits 1.7.6	CS(=O)(=O)N(Cc1ccco1)CC(Cn2c3ccccc3c4c2cccc4)O
OpenEye OEToolkits 1.7.6	CS(=O)(=O)N(Cc1ccco1)C[C@H](Cn2c3ccccc3c4c2cccc4)O
CACTVS 3.385	C[S](=O)(=O)N(C[CH](O)Cn1c2ccccc2c3ccccc13)Cc4occc4

Formula

C21 H22 N2 O4 S

Name

N-[(2S)-3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N-(furan-2-ylmethyl)methanesulfonamide

PDB chain

4mlp Chain A Residue 900 [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	4mlp Crystal structure of mammalian cryptochrome in complex with a small molecule competitor of its ubiquitin ligase.
Resolution	1.943 Å
Binding residue (original residue number in PDB)	W310 H373 R376 H377 F399 V410 S414 W415 W417
Binding residue (residue number reindexed from 1)	W290 H353 R356 H357 F379 V390 S394 W395 W397
Annotation score	1

Enzymatic activity

Catalytic site (original residue number in PDB)	Q307 W310 W338 H373 W392 W415
Catalytic site (residue number reindexed from 1)	Q287 W290 W318 H353 W372 W395
Enzyme Commision number	?

External links

PDB	RCSB:4mlp, PDBe:4mlp, PDBj:4mlp
PDBsum	4mlp
PubMed	24080726
UniProt	Q9R194\|CRY2_MOUSE Cryptochrome-2 (Gene Name=Cry2)

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