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Receptor Information

>1wof Chain A (length=309) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PLGSSGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTA
EDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNP
KTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCG
SVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGT
DTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDH
VDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDV
VRQCSGVTF

Ligand ID

I12

InChI

InChI=1S/C30H46N6O8/c1-8-43-24(37)10-9-21(15-20-11-12-31-27(20)39)33-28(40)22(13-16(2)3)34-30(42)25(17(4)5)35-26(38)19(7)32-29(41)23-14-18(6)44-36-23/h9-10,14,16-17,19-22,25H,8,11-13,15H2,1-7H3,(H,31,39)(H,32,41)(H,33,40)(H,34,42)(H,35,38)/b10-9+/t19-,20-,21+,22-,25-/m0/s1

InChIKey

LIVSSCDUYUOZEL-GLXPMXKMSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)c2cc(on2)C
CACTVS 3.341	CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)c2cc(C)on2)C(C)C
ACDLabs 10.04	O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(\C=C\C(=O)OCC)CC1C(=O)NCC1)CC(C)C)C(C)C)C)c2noc(c2)C
CACTVS 3.341	CCOC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](C)NC(=O)c2cc(C)on2)C(C)C
OpenEye OEToolkits 1.5.0	CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)c2cc(on2)C

Formula

C30 H46 N6 O8

Name

N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]-L-ALANYL-L-VALYL-N~1~-((1S)-4-ETHOXY-4-OXO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE;
(E)-(S)-4-[(S)-4-METHYL-2-((S)-3-METHYL-2{(S)-2-[(5-METHYL-ISOXAZOLE-3- CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLAMINO)-PENTANOYLAMINO]-5-((S)-2- OXO-PYRROLIDIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER

PDB chain

1wof Chain A Residue 1145 [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	1wof Design of Wide-Spectrum Inhibitors Targeting Coronavirus Main Proteases.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	T26 H41 M49 F140 G143 C145 H163 H164 M165 E166 P168 D187 R188 Q189 T190 A191 Q192
Binding residue (residue number reindexed from 1)	T30 H45 M53 F144 G147 C149 H167 H168 M169 E170 P172 D191 R192 Q193 T194 A195 Q196
Annotation score	1
Binding affinity	BindingDB: IC50=10700nM,Ki=10700nM

Catalytic site (original residue number in PDB)	H41 G143 C145
Catalytic site (residue number reindexed from 1)	H45 G147 C149
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:1wof, PDBe:1wof, PDBj:1wof
PDBsum	1wof
PubMed	16128623
UniProt	P0C6X7\|R1AB_SARS Replicase polyprotein 1ab (Gene Name=rep)

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Structure of PDB 1wof Chain A Binding Site BS01