Structure of PDB 9at0 Chain A Binding Site BS01
Receptor Information
>9at0 Chain A (length=299) Species:
2697049
(Severe acute respiratory syndrome coronavirus 2) [
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GFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLN
PNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKY
KFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFN
IDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTIT
VNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILG
PLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
Ligand information
Ligand ID
A1AGX
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-SQDATOHTSA-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
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
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
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
(1S,2S)-2-{[N-({[(2S)-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
9at0 Chain A Residue 401 [
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Receptor-Ligand Complex Structure
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PDB
9at0
Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
Resolution
1.85 Å
Binding residue
(original residue number in PDB)
F140 G143 C145 H163 H164 M165 E166 D187 Q189 A191
Binding residue
(residue number reindexed from 1)
F139 G142 C144 H162 H163 M164 E165 D186 Q188 A190
Annotation score
1
External links
PDB
RCSB:9at0
,
PDBe:9at0
,
PDBj:9at0
PDBsum
9at0
PubMed
38953866
UniProt
P0DTD1
|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)
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