Structure of PDB 4rmn Chain B Binding Site BS01

Receptor Information
>4rmn Chain B (length=519) 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
PKTATGKIQRFKLREGVLG
Ligand information
Ligand IDC21
InChIInChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
InChIKeyQERYCTSHXKAMIS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(sc1)C(=O)O
CACTVS 3.341OC(=O)c1sccc1
ACDLabs 10.04O=C(O)c1sccc1
FormulaC5 H4 O2 S
NameTHIOPHENE-2-CARBOXYLIC ACID
ChEMBLCHEMBL1222314
DrugBank
ZINCZINC000000157468
PDB chain4rmn Chain B Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4rmn Kinetically and Crystallographically Guided Mutations of a Benzoate CoA Ligase (BadA) Elucidate Mechanism and Expand Substrate Permissivity.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		A227 Y228 A302 G303 G327 S328 H333 I334 K427
Binding residue
(residue number reindexed from 1)		A222 Y223 A297 G298 G322 S323 H328 I329 K422
Annotation score2
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 6.2.1.25: benzoate--CoA ligase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016405 CoA-ligase activity
GO:0016874 ligase activity
GO:0016878 acid-thiol ligase activity
GO:0018858 benzoate-CoA ligase activity
Biological Process
GO:0044550 secondary metabolite biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4rmn, PDBe:4rmn, PDBj:4rmn
PDBsum4rmn
PubMed26378464
UniProtQ6NC13

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