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Receptor Information

>2zu4 Chain A (length=306) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDML
NPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTI
TLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQC
SGVTFQ

Ligand ID

ZU3

InChI

InChI=1S/C32H49N5O7/c1-20(2)16-25(28(40)35-24(13-12-21(3)38)17-23-14-15-33-27(23)39)36-29(41)26(18-34-30(42)32(4,5)6)37-31(43)44-19-22-10-8-7-9-11-22/h7-11,20,23-26H,12-19H2,1-6H3,(H,33,39)(H,34,42)(H,35,40)(H,36,41)(H,37,43)/t23-,24+,25-,26-/m0/s1

InChIKey

IEQRDAZPCPYZAJ-QYOOZWMWSA-N

SMILES

Software	SMILES
ACDLabs 12.01	O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)C)CC(C)C)CNC(=O)C(C)(C)C
OpenEye OEToolkits 1.7.0	CC(C)CC(C(=O)NC(CCC(=O)C)CC1CCNC1=O)NC(=O)C(CNC(=O)C(C)(C)C)NC(=O)OCc2ccccc2
CACTVS 3.370	CC(C)C[CH](NC(=O)[CH](CNC(=O)C(C)(C)C)NC(=O)OCc1ccccc1)C(=O)N[CH](CCC(C)=O)C[CH]2CCNC2=O
CACTVS 3.370	CC(C)C[C@H](NC(=O)[C@H](CNC(=O)C(C)(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(C)=O)C[C@@H]2CCNC2=O
OpenEye OEToolkits 1.7.0	CC(C)C[C@@H](C(=O)N[C@H](CCC(=O)C)C[C@@H]1CCNC1=O)NC(=O)[C@H](CNC(=O)C(C)(C)C)NC(=O)OCc2ccccc2

Formula

C32 H49 N5 O7

Name

N-[(benzyloxy)carbonyl]-3-[(2,2-dimethylpropanoyl)amino]-L-alanyl-N-[(1R)-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}pentyl]-L-leucinamide;
TG-0204998

PDB chain

2zu4 Chain A Residue 501 [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	2zu4 Structural Basis of Inhibition Specificities of 3C and 3C-like Proteases by Zinc-coordinating and Peptidomimetic Compounds
Resolution	1.93 Å
Binding residue (original residue number in PDB)	L27 H41 F140 N142 G143 C145 H163 H164 M165 E166 P168 Q189 T190 A191 Q192
Binding residue (residue number reindexed from 1)	L27 H41 F140 N142 G143 C145 H163 H164 M165 E166 P168 Q189 T190 A191 Q192
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=7.42,Ki=38nM BindingDB: Ki=38nM

Catalytic site (original residue number in PDB)	H41 G143 C145
Catalytic site (residue number reindexed from 1)	H41 G143 C145
Enzyme Commision number	2.1.1.- 2.1.1.56: mRNA (guanine-N(7))-methyltransferase. 2.1.1.57: methyltransferase cap1. 2.7.7.48: RNA-directed RNA polymerase. 2.7.7.50: mRNA guanylyltransferase. 3.1.13.- 3.4.19.12: ubiquitinyl hydrolase 1. 3.4.22.- 3.4.22.69: SARS coronavirus main proteinase. 3.6.4.12: DNA helicase. 3.6.4.13: RNA helicase. 4.6.1.-

	Molecular Function
GO:0008233	peptidase activity

	Biological Process
GO:0019082	viral protein processing

PDB	RCSB:2zu4, PDBe:2zu4, PDBj:2zu4
PDBsum	2zu4
PubMed	19144641
UniProt	P0C6X7\|R1AB_SARS Replicase polyprotein 1ab (Gene Name=rep)

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Structure of PDB 2zu4 Chain A Binding Site BS01