Structure of PDB 3t7v Chain A Binding Site BS02

Receptor Information
>3t7v Chain A (length=337) Species: 269797 (Methanosarcina barkeri str. Fusaro) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLGDKVIEGYQLTDNDLRTLLSLESKEGLERLYSAARKVRDHYFGNRVFL
NCFIYFSTYCKNQCSFCYYNCRNEINRYRLTMEEIKETCKTLKGAGFHMV
DLTMGEDPYYYEDPNRFVELVQIVKEELGLPIMISPGLMDNATLLKAREK
GANFLALYQETYDTELYRKLRVGQSFDGRVNARRFAKQQGYCVEDGILTG
VGNDIESTILSLRGMSTNDPDMVRVMTFLPQEGTPLEGFRDKSNLSELKI
ISVLRLMFPKRLIPASLDLEGIDGMVLRLNAGANIVTSILPPDSQLEGVA
NYDRDLEERDRDIKSVVRRLEIMGMKPARQADFEAVL
Ligand information
Ligand IDSAM
InChIInChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1
InChIKeyMEFKEPWMEQBLKI-FCKMPRQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 10.04[O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H22 N6 O5 S
NameS-ADENOSYLMETHIONINE
ChEMBLCHEMBL1235831
DrugBank
ZINC
PDB chain3t7v Chain A Residue 992 [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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PDB3t7v Crystal structure of methylornithine synthase (PylB): insights into the pyrrolysine biosynthesis.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		F77 M115 Y169 E171 R182 L209 F239 L240 Q242 V310
Binding residue
(residue number reindexed from 1)		F66 M104 Y158 E160 R171 L198 F228 L229 Q231 V299
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C71 C75 C78 V111 M144 E205 P275
Catalytic site (residue number reindexed from 1) C60 C64 C67 V100 M133 E194 P264
Enzyme Commision number 5.4.99.58: methylornithine synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016740 transferase activity
GO:0016853 isomerase activity
GO:0016866 intramolecular transferase activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0071524 pyrrolysine biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3t7v, PDBe:3t7v, PDBj:3t7v
PDBsum3t7v
PubMed22095926
UniProtQ46E78|PYLB_METBF 3-methylornithine synthase (Gene Name=pylB)

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