Structure of PDB 9atj Chain A Binding Site BS01

Receptor Information

>9atj Chain A (length=305) Species: 1335626 (Middle East respiratory syndrome-related coronavirus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

HHSGLVKMSHPSGDVEACMVQVTCGSMTLNGLWLDNTVWCPRHVMCPADQ
LSDPNYDALLISMTNHSFSVQKHIGAPANLRVVGHAMQGTLLKLTVDVAN
PSTPAYTFTTVKPGAAFSVLACYNGRPTGTFTVVMRPNYTIKGSFLCGSC
GSVGYTKEGSVINFCYMHQMELANGTHTGSAFDGTMYGAFMDKQVHQVQL
TDKYCSVNVVAWLYAAILNGCAWFVKPNRTSVVSFNEWALANQFTEFVGT
QSVDMLAVKTGVAIEQLLYAIQQLYTGFQGKQILGSTMLEDEFTPEDVNM
QIMGV

Ligand information

Ligand ID

A1AGJ

InChI

InChI=1S/C26H37ClN4O9S/c1-15(2)10-20(24(34)29-21(25(35)41(37,38)39)12-17-8-9-28-23(17)33)30-26(36)40-14-19-6-7-22(32)31(19)13-16-4-3-5-18(27)11-16/h3-5,11,15,17,19-21,25,35H,6-10,12-14H2,1-2H3,(H,28,33)(H,29,34)(H,30,36)(H,37,38,39)/t17-,19-,20-,21-,25-/m0/s1

InChIKey

JNJYSDKMQGAPIR-BEGIFEFTSA-N

SMILES

Software	SMILES
CACTVS 3.385	CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1Cc2cccc(Cl)c2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7	CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC[C@@H]2CCC(=O)N2Cc3cccc(c3)Cl
OpenEye OEToolkits 2.0.7	CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2Cc3cccc(c3)Cl
CACTVS 3.385	CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc2cccc(Cl)c2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O
ACDLabs 12.01	O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1Cc1cc(Cl)ccc1)C(O)S(=O)(=O)O

Formula

C26 H37 Cl N4 O9 S

Name

(1S,2S)-2-({N-[({(2S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

ChEMBL

DrugBank

ZINC

PDB chain

9atj Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	9atj Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
Resolution	1.4 Å
Binding residue (original residue number in PDB)	F143 C148 H166 Q167 M168 E169 D190 Q192 V193 H194
Binding residue (residue number reindexed from 1)	F145 C150 H168 Q169 M170 E171 D192 Q194 V195 H196
Annotation score	1

External links

PDB	RCSB:9atj, PDBe:9atj, PDBj:9atj
PDBsum	9atj
PubMed	38953866
UniProt	K9N638\|R1A_MERS1 Replicase polyprotein 1a (Gene Name=1a)

[Back to BioLiP]