Structure of PDB 9att Chain B Binding Site BS02

Receptor Information

>9att Chain B (length=306) 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
QIMGVV

Ligand information

Ligand ID

A1AGY

InChI

InChI=1S/C26H44N4O9S/c1-16(2)12-20(24(33)28-21(25(34)40(36,37)38)13-18-10-11-27-23(18)32)29-26(35)39-15-19-8-9-22(31)30(19)14-17-6-4-3-5-7-17/h16-21,25,34H,3-15H2,1-2H3,(H,27,32)(H,28,33)(H,29,35)(H,36,37,38)/t18-,19+,20-,21-,25+/m0/s1

InChIKey

UDXIYOCRUKPXES-QQQKFWQGSA-N

SMILES

Software	SMILES
CACTVS 3.385	CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1CC2CCCCC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O
CACTVS 3.385	CC(C)C[C@H](NC(=O)OC[C@H]1CCC(=O)N1CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7	CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2CC3CCCCC3
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)N2CC3CCCCC3
ACDLabs 12.01	O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1CC1CCCCC1)C(O)S(=O)(=O)O

Formula

C26 H44 N4 O9 S

Name

(1R,2S)-2-{[N-({[(2R)-1-(cyclohexylmethyl)-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

9att Chain B Residue 402 [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	9att Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
Resolution	1.7 Å
Binding residue (original residue number in PDB)	H41 F143 C148 H166 Q167 M168 E169 K191 Q192 V193 Q195
Binding residue (residue number reindexed from 1)	H43 F145 C150 H168 Q169 M170 E171 K193 Q194 V195 Q197
Annotation score	1

External links

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

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