Structure of PDB 4l7v Chain A Binding Site BS01

Receptor Information
>4l7v Chain A (length=186) Species: 345073 (Vibrio cholerae O395) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPKADRLIQFLTEQGITSPQVLAAIHALPREFFVAPSQPYIVAKMTELLA
LTPETKVLEIGTGSGYQTAVLAKLVNHVFTVERIKTLQWDAKRRLKQLDI
YNVSTKHGDGWQGWPARGPFDAILVTAAAAKVPQSLLDQLAEGGRMVIPV
GEDEQYLYKIVRQGGQFISERVEAVRFVPLVAGDLA
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain4l7v Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4l7v Crystal structure and activity of protein L-isoaspartyl-O-methyltransferase from Vibrio cholerae, and the effect of AdoHcy binding.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		G83 S86 Q89 E104 R105 D131 G132 T148 L202 V203
Binding residue
(residue number reindexed from 1)		G61 S64 Q67 E82 R83 D109 G110 T126 L180 V181
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) S59
Catalytic site (residue number reindexed from 1) S37
Enzyme Commision number 2.1.1.77: protein-L-isoaspartate(D-aspartate) O-methyltransferase.
Gene Ontology
Molecular Function
GO:0004719 protein-L-isoaspartate (D-aspartate) O-methyltransferase activity
GO:0008168 methyltransferase activity
Biological Process
GO:0030091 protein repair
GO:0032259 methylation
GO:0036211 protein modification process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4l7v, PDBe:4l7v, PDBj:4l7v
PDBsum4l7v
PubMed26255776
UniProtA5F9C1|PIMT_VIBC3 Protein-L-isoaspartate O-methyltransferase (Gene Name=pcm)

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