Structure of PDB 4qbb Chain C Binding Site BS01

Receptor Information
>4qbb Chain C (length=157) Species: 73482 (Foot-and-mouth disease virus (strain O1)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELTLYNGEKKTFYSRPNNHDNCWLNAILQLFRYVEEPFFDWVYSSPENL
TLEAIKQLEDLTGLELHEGGPPALVIWNIKHLLHTGIGTASRPSEVCVVD
GTDMCLADFHAGIFLKGQEHAVFACVTSNGWYAIDDEDFYPWTPDPSDVL
VFVPYDQ
Ligand information
Ligand IDE69
InChIInChI=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
InChIKeyWPRWGQXJPOBGDO-RDGPPVDQSA-N
SMILES
SoftwareSMILES
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 3.385CC(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 1.7.6CC(C)CC(C(=O)NCCCCNC(=N)N)NC(=O)C(CC(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)N)O
CACTVS 3.385CC(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 12.01O=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
FormulaC26 H49 N11 O6
NameN~2~-[(3S)-4-({(2R)-1-[(4-carbamimidamidobutyl)amino]-4-methyl-1-oxopentan-2-yl}amino)-3-hydroxy-4-oxobutanoyl]-L-arginyl-L-prolinamide
ChEMBL
DrugBank
ZINCZINC000263621181
PDB chain4qbb Chain C Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qbb Foot-and-mouth disease virus leader proteinase: Structural insights into the mechanism of intermolecular cleavage.
Resolution1.6 Å
Binding residue
(original residue number in PDB)
N46 D49 C51 W52 E96 G97 G98 L143 E147 H148
Binding residue
(residue number reindexed from 1)
N18 D21 C23 W24 E68 G69 G70 L115 E119 H120
Annotation score1
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

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Molecular Function

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Biological Process
External links
PDB RCSB:4qbb, PDBe:4qbb, PDBj:4qbb
PDBsum4qbb
PubMed25240326
UniProtP03305|POLG_FMDVO Genome polyprotein

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