Structure of PDB 1v9a Chain A Binding Site BS01

Receptor Information
>1v9a Chain A (length=219) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRVYLVGAGPGDPELLTLKAYRLLKEAPVVLYDRLVDERVLALAPGEKVY
VGKKQEEIHRLLLRHARAHPFVVRLKGGDPMVFGRGGEEVLFLLRHGVPV
EVVPGVTSLLASGLPLTHRGLAHGFAAVSGVLEGGGYPDLRPFARVPTLV
VLMGVGRRVWIAKELLRLGRDPREPTLFVERASTPKERRVHARLEEVAEG
KVEVRPPALWILGEVVRVF
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 chain1v9a Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1v9a Structure of a closed-form uroporphyrinogen-III C-methyltransferase from Thermus thermophilus.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G84 G85 D86 V89 F90 T114 S115 M160 R188 A189 A215 L216
Binding residue
(residue number reindexed from 1)		G77 G78 D79 V82 F83 T107 S108 M153 R181 A182 A208 L209
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D34 K54 M160
Catalytic site (residue number reindexed from 1) D33 K53 M153
Enzyme Commision number 2.1.1.107: uroporphyrinogen-III C-methyltransferase.
Gene Ontology
Molecular Function
GO:0004851 uroporphyrin-III C-methyltransferase activity
GO:0008168 methyltransferase activity
Biological Process
GO:0006779 porphyrin-containing compound biosynthetic process
GO:0019354 siroheme biosynthetic process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1v9a, PDBe:1v9a, PDBj:1v9a
PDBsum1v9a
PubMed15983414
UniProtQ5SKH6

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