Structure of PDB 4qbb Chain B Binding Site BS01

Receptor Information

>4qbb Chain B (length=156) Species: 73482 (Foot-and-mouth disease virus (strain O1))

MELTLYNGEKKTFYSRPNNHDNCWLNAILQLFRYVEEPFFDWVYSSPENL
TLEAIKQLEDLTGLELHEGGPPALVIWNIKHLLHTGIGTASRPSEVCVVD
GTDMCLADFHAGIFLKGQEHAVFACVTSNGWYAIDDEDFYPWTPDPSDVL
VFVPYD

Ligand information

• Ligand ID: E69
• InChI: InChI=1S/C26H49N11O6/c1-15(2)13-17(22(41)32-9-3-4-10-33-25(28)29)36-23(42)19(38)14-20(39)35-16(7-5-11-34-26(30)31)24(43)37-12-6-8-18(37)21(27)40/h15-19,38H,3-14H2,1-2H3,(H2,27,40)(H,32,41)(H,35,39)(H,36,42)(H4,28,29,33)(H4,30,31,34)/t16-,17+,18-,19-/m0/s1
• InChIKey: WPRWGQXJPOBGDO-RDGPPVDQSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: [H]/N=C(/N)\NCCCCNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)N[C@@H](CCCN/C(=N\[H])/N)C(=O)N1CCC[C@H]1C(=O)N)O
  CACTVS 3.385: CC(C)C[C@@H](NC(=O)[C@@H](O)CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(N)=O)C(=O)NCCCCNC(N)=N
  OpenEye OEToolkits 1.7.6: CC(C)CC(C(=O)NCCCCNC(=N)N)NC(=O)C(CC(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)N)O
  CACTVS 3.385: CC(C)C[CH](NC(=O)[CH](O)CC(=O)N[CH](CCCNC(N)=N)C(=O)N1CCC[CH]1C(N)=O)C(=O)NCCCCNC(N)=N
  ACDLabs 12.01: O=C(N)C1N(C(=O)C(NC(=O)CC(O)C(=O)NC(C(=O)NCCCCNC(=[N@H])N)CC(C)C)CCCNC(=[N@H])N)CCC1
• Formula: C26 H49 N11 O6
• Name: N~2~-[(3S)-4-({(2R)-1-[(4-carbamimidamidobutyl)amino]-4-methyl-1-oxopentan-2-yl}amino)-3-hydroxy-4-oxobutanoyl]-L-arginyl-L-prolinamide
• ZINC: ZINC000263621181
• PDB chain: 4qbb Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4qbb Foot-and-mouth disease virus leader proteinase: Structural insights into the mechanism of intermolecular cleavage.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): N46 D49 C51 W52 G97 G98 E147 H148
• Binding residue (residue number reindexed from 1): N18 D21 C23 W24 G69 G70 E119 H120
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): N46 C51 H148 D163
• Catalytic site (residue number reindexed from 1): N18 C23 H120 D135
• Enzyme Commision number: 2.7.7.48: RNA-directed RNA polymerase.
  3.4.22.28: picornain 3C.
  3.4.22.46: L-peptidase.
  3.6.1.15: nucleoside-triphosphate phosphatase.

Gene Ontology

Molecular Function

• GO:0004197 cysteine-type endopeptidase activity

Biological Process

• GO:0016032 viral process
• GO:0019082 viral protein processing

External links

• PDB: RCSB:4qbb, PDBe:4qbb, PDBj:4qbb
• PDBsum: 4qbb
• PubMed: 25240326
• UniProt: P03305|POLG_FMDVO Genome polyprotein