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Receptor Information

>2gtb Chain A (length=299) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLN
PNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKY
KFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFN
IDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTIT
LNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILG
PLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQC

Ligand ID

AZP

InChI

InChI=1S/C32H43N5O9/c1-4-45-31(43)26(38)19-28(40)37(16-15-27(33)39)36-30(42)25(18-22-11-7-5-8-12-22)34-29(41)24(17-21(2)3)35-32(44)46-20-23-13-9-6-10-14-23/h5-14,21,24-26,38H,4,15-20H2,1-3H3,(H2,33,39)(H,34,41)(H,35,44)(H,36,42)/t24-,25-,26-/m0/s1

InChIKey

IKHWYRGVVLWKMO-GSDHBNRESA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CCOC(=O)[C@H](CC(=O)N(CCC(=O)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)O
CACTVS 3.341	CCOC(=O)[CH](O)CC(=O)N(CCC(N)=O)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(C)C)NC(=O)OCc2ccccc2
CACTVS 3.341	CCOC(=O)[C@@H](O)CC(=O)N(CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2
ACDLabs 10.04	O=C(OCC)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)Cc2ccccc2)CCC(=O)N
OpenEye OEToolkits 1.5.0	CCOC(=O)C(CC(=O)N(CCC(=O)N)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2)O

Formula

C32 H43 N5 O9

Name

(5S,8S,14R)-ETHYL 11-(3-AMINO-3-OXOPROPYL)-8-BENZYL-14-HYDROXY-5-ISOBUTYL-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7,10,11-TETRAAZAPENTADECAN-15-OATE

PDB chain

2gtb Chain A Residue 401 [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	2gtb Crystal Structures Reveal an Induced-fit Binding of a Substrate-like Aza-peptide Epoxide to SARS Coronavirus Main Peptidase.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	T25 H41 M49 F140 N142 G143 S144 C145 H163 H164 M165 E166 P168 D187 Q189 Q192 A193
Binding residue (residue number reindexed from 1)	T24 H40 M48 F139 N141 G142 S143 C144 H162 H163 M164 E165 P167 D186 Q188 Q191 A192
Annotation score	1

Catalytic site (original residue number in PDB)	H41 G143 C145
Catalytic site (residue number reindexed from 1)	H40 G142 C144
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:2gtb, PDBe:2gtb, PDBj:2gtb
PDBsum	2gtb
PubMed	17196984
UniProt	P0C6X7\|R1AB_SARS Replicase polyprotein 1ab (Gene Name=rep)

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Structure of PDB 2gtb Chain A Binding Site BS01