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)) [
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MELTLYNGEKKTFYSRPNNHDNCWLNAILQLFRYVEEPFFDWVYSSPENL
TLEAIKQLEDLTGLELHEGGPPALVIWNIKHLLHTGIGTASRPSEVCVVD
GTDMCLADFHAGIFLKGQEHAVFACVTSNGWYAIDDEDFYPWTPDPSDVL
VFVPYDQ
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
Software
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
ChEMBL
DrugBank
ZINC
ZINC000263621181
PDB chain
4qbb Chain C Residue 201 [
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Receptor-Ligand Complex Structure
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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 E96 G97 G98 L143 E147 H148
Binding residue
(residue number reindexed from 1)
N18 D21 C23 W24 E68 G69 G70 L115 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
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Molecular Function
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Biological Process
External links
PDB
RCSB:4qbb
,
PDBe:4qbb
,
PDBj:4qbb
PDBsum
4qbb
PubMed
25240326
UniProt
P03305
|POLG_FMDVO Genome polyprotein
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