Structure of PDB 3rv2 Chain A Binding Site BS01

Receptor Information
>3rv2 Chain A (length=373) Species: 216594 (Mycobacterium marinum M) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRLFTSESVTEGHPDKICDAVSDSVLDALLAADPRSRVAVETLVTTGQVH
VVGEVTTTAKEAFADITNIVRERILDIGYDSSDKGFDGASCGVNIGIGAQ
SPGDQGLMFGYAINDTPELMPLPIALAHRLSRRLTEVRKNGVLPYLRPDG
KTQVTIAYEDRVPVRLDTVVISTQHADDIDLVKTLDPDIREQVLKTVLDD
LAHDTLDASAVRVLVNPTGKFVLGGPMGDAGLTGRKIIVDTYGGWARHGG
GAFSGKDPSKVDRSAAYAMRWVAKNVVAAGLAERVEVQVAYAIGKAAPVG
LFVETFGSEAVDPVKIEKAIGEVFDLRPGAIIRDLNLLRPIYAPTAAYGH
FGRTDVDLPWERLDKVDDLKRAI
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain3rv2 Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rv2 Increasing the structural coverage of tuberculosis drug targets.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D394 D397 D398
Binding residue
(residue number reindexed from 1)		D364 D367 D368
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H17 D19 K20 E45 E58 K181 F251 D259 A260 R265 K266 K286 K290 D292
Catalytic site (residue number reindexed from 1) H13 D15 K16 E41 E54 K151 F221 D229 A230 R235 K236 K256 K260 D262
Enzyme Commision number 2.5.1.6: methionine adenosyltransferase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004478 methionine adenosyltransferase activity
GO:0005524 ATP binding
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0006556 S-adenosylmethionine biosynthetic process
GO:0006730 one-carbon metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3rv2, PDBe:3rv2, PDBj:3rv2
PDBsum3rv2
PubMed25613812
UniProtB2HP50|METK_MYCMM S-adenosylmethionine synthase (Gene Name=metK)

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