Structure of PDB 3gwz Chain B Binding Site BS01

Receptor Information
>3gwz Chain B (length=339) Species: 1914 (Streptomyces lavendulae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTAARAAAEETVNDILQGAWKARAIHVAVELGVPELLQEGPRTATALAEA
TGAHEQTLRRLLRLLATVGVFDDLGHDDLFAQNALSAVLLPDPASPVATD
ARFQAAPWHWRAWEQLTHSVRTGEASFDVANGTSFWQLTHEDPKARELFN
RAMGSVSLTEAGQVAAAYDFSGAATAVDIGGGRGSLMAAVLDAFPGLRGT
LLERPPVAEEARELLTGRGLADRCEILPGDFFETIPDGADVYLIKHVLHD
WDDDDVVRILRRIATAMKPDSRLLVIDNLIDERPAASTLFVDLLLLVLVG
GAERSESEFAALLEKSGLRVERSLPCGAGPVRIVEIRRA
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 chain3gwz Chain B Residue 351 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3gwz Structural characterization of the mitomycin 7-O-methyltransferase.
Resolution1.91 Å
Binding residue
(original residue number in PDB)		M163 S167 G190 G191 G192 E213 R214 D240 F241 K255 H256
Binding residue
(residue number reindexed from 1)		M153 S157 G180 G181 G182 E203 R204 D230 F231 K245 H246
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H259 D260 D287 E313
Catalytic site (residue number reindexed from 1) H249 D250 D277 E303
Enzyme Commision number 2.1.1.316: mitomycin 6-O-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
Biological Process
GO:0032259 methylation
GO:1901663 quinone biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3gwz, PDBe:3gwz, PDBj:3gwz
PDBsum3gwz
PubMed21538548
UniProtQ9X5T6|MMCR_STRLA Mitomycin biosynthesis 6-O-methyltransferase (Gene Name=mmcR)

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