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Receptor Information

>2zu5 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

ZU5

InChI

InChI=1S/C34H52N4O7/c1-21(2)18-27(31(41)36-26(14-15-28(39)24-12-13-24)19-25-16-17-35-30(25)40)37-32(42)29(22(3)45-34(4,5)6)38-33(43)44-20-23-10-8-7-9-11-23/h7-11,21-22,24-27,29H,12-20H2,1-6H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/t22-,25+,26-,27+,29+/m1/s1

InChIKey

QIMPWBPEAHOISN-XSLDCGIXSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)C1CC1)C[C@@H]2CCNC2=O)NC(=O)OCc3ccccc3)OC(C)(C)C
ACDLabs 12.01	O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)C3CC3)CC(C)C)C(OC(C)(C)C)C
OpenEye OEToolkits 1.7.0	CC(C)CC(C(=O)NC(CCC(=O)C1CC1)CC2CCNC2=O)NC(=O)C(C(C)OC(C)(C)C)NC(=O)OCc3ccccc3
CACTVS 3.370	CC(C)C[CH](NC(=O)[CH](NC(=O)OCc1ccccc1)[CH](C)OC(C)(C)C)C(=O)N[CH](CCC(=O)C2CC2)C[CH]3CCNC3=O
CACTVS 3.370	CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C)C(=O)N[C@H](CCC(=O)C2CC2)C[C@@H]3CCNC3=O

Formula

C34 H52 N4 O7

Name

N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-[(1R)-4-cyclopropyl-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}butyl]-L-leucinamide;
TG-0205486

PDB chain

2zu5 Chain A Residue 2001 [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	2zu5 Structural Basis of Inhibition Specificities of 3C and 3C-like Proteases by Zinc-coordinating and Peptidomimetic Compounds
Resolution	1.65 Å
Binding residue (original residue number in PDB)	L27 H41 M49 F140 G143 C145 H163 H164 M165 E166 P168 D187 Q189 T190 A191 Q192
Binding residue (residue number reindexed from 1)	L27 H41 M49 F140 G143 C145 H163 H164 M165 E166 P168 D187 Q189 T190 A191 Q192
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=7.00,Ki=99nM BindingDB: Ki=99nM

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:2zu5, PDBe:2zu5, PDBj:2zu5
PDBsum	2zu5
PubMed	19144641
UniProt	P0C6X7\|R1AB_SARS Replicase polyprotein 1ab (Gene Name=rep)

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Structure of PDB 2zu5 Chain A Binding Site BS01