Structure of PDB 4q6w Chain A Binding Site BS01

Receptor Information
>4q6w Chain A (length=376) Species: 257313 (Bordetella pertussis Tohama I) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADTIKIGMTSALTGPYNEFGEGNRRAVELAVEQWNAKGGINGKKIEIAML
LDDQLNPDRAVQNIRAILDNKDIVGIIGPAGSGPMLAVIDMVQADGRPYM
NPIAQTPVVTYPGEKTGEKPRPNVFSFALQNDIEAVAMGEYLAKKFKRVG
IIHESTAYGVTGVDYLAASIAKNGGAKPVATDSYNQGAQDMTAQVARMKR
ANVDAIAAIGLGKDLAVLRRTMARLNVNVPLAASNGALGQPYQEGAGELT
LGTLGTMIGAFGNPMRAPAADFAKAYKAKYGTDRWWGNDPENPQLFMAIS
VSNGYDAANILFEGIRLANSTDPKAVIAAIESIKDYQGVNTAYTFSKERH
HGIETDGVKVFEYVKKGDKIRLEPIA
Ligand information
Ligand ID3HB
InChIInChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
InChIKeyIJFXRHURBJZNAO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c1cc(O)ccc1
OpenEye OEToolkits 1.7.2c1cc(cc(c1)O)C(=O)O
CACTVS 3.370OC(=O)c1cccc(O)c1
FormulaC7 H6 O3
Name3-HYDROXYBENZOIC ACID
ChEMBLCHEMBL65369
DrugBank
ZINCZINC000000388754
PDB chain4q6w Chain A Residue 501 [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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PDB4q6w Crystal Structure of Periplasmic Binding Protein type 1 from Bordetella pertussis Tohama I complexed with 3-Hydroxy Benzoic Acid
Resolution1.84 Å
Binding residue
(original residue number in PDB)		F44 G106 S107 I128 A129 Q130 Y183 L236
Binding residue
(residue number reindexed from 1)		F19 G81 S82 I103 A104 Q105 Y158 L211
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006865 amino acid transport

View graph for
Biological Process
External links
PDB RCSB:4q6w, PDBe:4q6w, PDBj:4q6w
PDBsum4q6w
PubMed
UniProtQ7VS30

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