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Receptor Information

>2dre Chain D (length=177) Species: 59292 (Lepidium virginicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DEEPVKDTNGNPLKIETRYFIQPASDNNGGGLVPANVDLSHLCPLGIVRT
SLPYQPGLPVTISTPSSSEGNDVLTNTNIAITFDAPIWLCPSSKTWTVDS
SSEEKYIITGGDPKSGESFFRIEKYGNGKNTYKLVRYDNGEGKSVGSTKS
LWGPALVLNDDDDSDENAFPIKFREVD

Ligand ID

CLA

InChI

InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26+;/t32-,33-,37+,41+,51-;/m1./s1

InChIKey

ATNHDLDRLWWWCB-AENOIHSZSA-M

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC1=C(C2=Cc3c(c(c4n3[Mg]56[N]2=C1C=C7N5C8=C(C(C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)C(C9CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C=C)C
CACTVS 3.385	CCC1=C(C)C2=Cc3n4[Mg][N]5C(=CC1=N2)C(=C6C(=O)[CH](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=C)[CH](C)[CH]7CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C
ACDLabs 12.01	O=C(OC)C1C(=O)C2=C(C)C3=CC=4C(CC)=C(C)C5=Cc6c(C=C)c(C)c7C=C8C(C)C(CCC(=O)OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C=9C1=C2N3[Mg](n76)(N5=4)N8=9
OpenEye OEToolkits 2.0.7	CCC1=C(C2=Cc3c(c(c4n3[Mg]56[N]2=C1C=C7N5C8=C([C@H](C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)[C@H]([C@@H]9CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C=C)C
CACTVS 3.385	CCC1=C(C)C2=Cc3n4[Mg][N@@]5C(=CC1=N2)C(=C6C(=O)[C@H](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=C)[C@@H](C)[C@@H]7CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C

Formula

C55 H72 Mg N4 O5

Name

CHLOROPHYLL A

PDB chain

2dre Chain D Residue 1001 [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	2dre Structural mechanism and photoprotective function of water-soluble chlorophyll-binding protein.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	V35 P36 A37 L47 T52 S53 L54 I89 W90 L91 W154
Binding residue (residue number reindexed from 1)	V33 P34 A35 L45 T50 S51 L52 I87 W88 L89 W152
Annotation score	4

Enzyme Commision number

	Molecular Function
GO:0004866	endopeptidase inhibitor activity

PDB	RCSB:2dre, PDBe:2dre, PDBj:2dre
PDBsum	2dre
PubMed	17170107
UniProt	O04797

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Structure of PDB 2dre Chain D Binding Site BS03