Structure of PDB 4rlf Chain A Binding Site BS01

Receptor Information
>4rlf Chain A (length=516) Species: 1076 (Rhodopseudomonas palustris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTPPPEKFNFAEHLLQTNRVRPDKTAFVDDISSLSFAQLEAQTRQLAAAL
RAIGVKREERVLLLMLDGTDWPVAFLGAIYAGIVPVAVNTLLTADDYAYM
LEHSRAQAVLVSGALHPVLKAALTKSDHEVQRVIVSRPAAPLEPGEVDFA
EFVGAHAPLEKPAATQADDPAFWLYSSGSTGRPKGVVHTHANPYWTSELY
GRNTLHLREDDVCFSAAKLFFAYGLGNALTFPMTVGATTLLMGERPTPDA
VFKRWLGGVGGVKPTVFYGAPTGYAGMLAAPNLPSRDQVALRLASSAGEA
LPAEIGQRFQRHFGLDIVDGIGSTEMLHIFLSNLPDRVRYGTTGWPVPGY
QIELRGDGGGPVADGEPGDLYIHGPSSATMYWGNRAKSRDTFQGGWTKSG
DKYVRNDDGSYTYAGRTDDMLKVSGIYVSPFEIEATLVQHPGVLEAAVVG
VADEHGLTKPKAYVVPRPGQTLSETELKTFIKDRLAPYKYPRSTVFVAEL
PKTATGKIQRFKLREG
Ligand information
Ligand ID3SK
InChIInChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
InChIKeyZWLPBLYKEWSWPD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccccc1C(O)=O
ACDLabs 12.01O=C(O)c1ccccc1C
OpenEye OEToolkits 1.7.6Cc1ccccc1C(=O)O
FormulaC8 H8 O2
Name2-methylbenzoic acid
ChEMBLCHEMBL114957
DrugBank
ZINCZINC000001850420
PDB chain4rlf Chain A Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4rlf Kinetically and Crystallographically Guided Mutations of a Benzoate CoA Ligase (BadA) Elucidate Mechanism and Expand Substrate Permissivity.
Resolution1.73 Å
Binding residue
(original residue number in PDB)		A227 Y228 G303 I326 G327 S328 H333
Binding residue
(residue number reindexed from 1)		A222 Y223 G298 I321 G322 S323 H328
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S181 T201 T329 E330 K427 Y432 K512
Catalytic site (residue number reindexed from 1) S176 T196 T324 E325 K422 Y427 K507
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0005524 ATP binding
GO:0016405 CoA-ligase activity
GO:0016874 ligase activity
GO:0016878 acid-thiol ligase activity
Biological Process
GO:0044550 secondary metabolite biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4rlf, PDBe:4rlf, PDBj:4rlf
PDBsum4rlf
PubMed26378464
UniProtQ93TK0

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