Structure of PDB 8hkr Chain A Binding Site BS01

Receptor Information
>8hkr Chain A (length=378) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HRWLYPHPIADLEAWTTANWEWFDPVHSHRILWPDREYRPDLDILIAGCG
TNQAAIFAFTNRAAKVVAIDISRPALDHQQYLKDKHGLANLELHLLPIEE
LATLGRDFDLVVSTGVLHHLADPRAGMKELAHCLRRDGVVAAMLYGKYGR
IGVELLGSVFRDLGLGQDDASIKLAKEAISLLPTYHPLRNYLTSDSALVD
TFLHGRQRSYTVEECVDLVTSAGLVFQGWFHKAPYYPHDFFVPNSEFYAA
VNTLPEVKAWSVMERLETLNATHLFMACRRDRPKEQYTIDFSTVAALDYV
PLMRTRCGVSGTDMFWPGWRMAPSPAQLAFLQQVDGRRTIREIAGCVART
SLADLEEFGRKLFQSLWRLDFVAVALPA
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 chain8hkr Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8hkr Crystal Structure of Histone H3 Lysine 79 (H3K79) Methyltransferase Rv2067c from Mycobacterium tuberculosis
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G63 G65 Q68 D85 P112 I113 T129 V131 L135
Binding residue
(residue number reindexed from 1)		G48 G50 Q53 D70 P97 I98 T114 V116 L120
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
Cellular Component
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:8hkr, PDBe:8hkr, PDBj:8hkr
PDBsum8hkr
PubMed38129415
UniProtP9WLL9|Y2067_MYCTU Uncharacterized protein Rv2067c (Gene Name=Rv2067c)

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