Structure of PDB 5wkk Chain A Binding Site BS01

Receptor Information

>5wkk Chain A (length=301) Species: 1335626 (Middle East respiratory syndrome-related coronavirus)

HHSGLVKMSHPSGDVEACMVQVTCGMTLNGLWLDNTVWCPRHVMCPADQL
SDPNYDALLISMTNHSFSVQKHANLRVVGHAMQGTLLKLTVDVANPSTPA
YTFTTVKPGAAFSVLACYNGRPTGTFTVVMRPNYTIKGSFLCGSCGSVGY
TKEGSVINFCYMHQMELANGTHTGSAFDGTMYGAFMDKQVHQVQLTDKYC
SVNVVAWLYAAILNGCAWFVKPNRTSVVSFNEWALANQFTEFVGTQSVDM
LAVKTGVAIEQLLYAIQQLYTGFQGKQILGSTMLEDEFTPEDVNMQIMGV
V

Ligand information

• Ligand ID: AW4
• InChI: InChI=1S/C22H32ClN3O8S/c1-13(2)10-17(26-22(30)34-9-7-14-4-3-5-16(23)11-14)20(28)25-18(21(29)35(31,32)33)12-15-6-8-24-19(15)27/h3-5,11,13,15,17-18,21,29H,6-10,12H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/t15-,17-,18-,21-/m0/s1
• InChIKey: OKWOXOSOFIECOU-DBSRCYSRSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCCc2cccc(c2)Cl
  CACTVS 3.385: CC(C)C[CH](NC(=O)OCCc1cccc(Cl)c1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O
  ACDLabs 12.01: C1(=O)NCCC1CC(NC(C(NC(=O)OCCc2cccc(c2)Cl)CC(C)C)=O)C(O)S(O)(=O)=O
  OpenEye OEToolkits 2.0.6: CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCCc2cccc(c2)Cl
  CACTVS 3.385: CC(C)C[C@H](NC(=O)OCCc1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O
• Formula: C22 H32 Cl N3 O8 S
• Name: (1S,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid;
  bound form
• PDB chain: 5wkk Chain A Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5wkk Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element.
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): F143 C145 C148 H166 Q167 M168 E169 Q192 V193 H194
• Binding residue (residue number reindexed from 1): F140 C142 C145 H163 Q164 M165 E166 Q189 V190 H191
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.7.7.50: mRNA guanylyltransferase.
  3.4.19.12: ubiquitinyl hydrolase 1.
  3.4.22.-
  3.4.22.69: SARS coronavirus main proteinase.

Gene Ontology

Molecular Function

• GO:0008233 peptidase activity

Biological Process

• GO:0019082 viral protein processing

External links

• PDB: RCSB:5wkk, PDBe:5wkk, PDBj:5wkk
• PDBsum: 5wkk
• PubMed: 29544147
• UniProt: K9N638|R1A_MERS1 Replicase polyprotein 1a (Gene Name=1a)