Structure of PDB 6y9c Chain A Binding Site BS02

Receptor Information
>6y9c Chain A (length=365) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVEKLPEDFCANPDVAWTFPKVFYTSSQVFEHEKEAIFAKSWICVAHGSE
LAQPNDYITRKVIGENIVIIRGKDSVLRAFYNVCPHRGHELLSGSGKAKN
VITCPYHAWTFKLDGSLALARNCDHVESFDKENSSMVPLKVEEYAGFVFI
NMDENATCVEDQLPGFAERLNQACGVIKDLKLAARFVTETPANWKVIVDN
YMECYHAGPAHPGFADSVQVDKYWHTTHQNWTLQYGFARSSEKSFKLTDP
EFHGFWTWPCTMFNVPPGSNFMTVIYEFPVDAETTLQHYDIYFTNEELTQ
DQKDLIEWYRNVFRPEDLNLVESVQRGLKSRGYRGQGRIMTDKQRSGISE
HGIAYFQHLVAQYHQ
Ligand information
Ligand ID152
InChIInChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1
InChIKeyPHIQHXFUZVPYII-ZCFIWIBFSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N+](C)(C)C[C@@H](CC(=O)O)O
CACTVS 3.341C[N+](C)(C)C[CH](O)CC(O)=O
OpenEye OEToolkits 1.5.0C[N+](C)(C)CC(CC(=O)O)O
CACTVS 3.341C[N+](C)(C)C[C@H](O)CC(O)=O
ACDLabs 10.04O=C(O)CC(O)C[N+](C)(C)C
FormulaC7 H16 N O3
NameCARNITINE;
(3-CARBOXY-2-(R)-HYDROXY-PROPYL)-TRIMETHYL-AMMONIUM
ChEMBLCHEMBL1229656
DrugBankDB02648
ZINCZINC000003079340
PDB chain6y9c Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6y9c Characterisation of an unusual cysteine pair in the Rieske carnitine monooxygenase CntA catalytic site.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y203 Q236 F258 N270 Y295
Binding residue
(residue number reindexed from 1)		Y201 Q234 F252 N264 Y289
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H109 E205 H208 H213
Catalytic site (residue number reindexed from 1) H107 E203 H206 H211
Enzyme Commision number 1.14.13.239: carnitine monooxygenase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0016491 oxidoreductase activity
GO:0016709 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD(P)H as one donor, and incorporation of one atom of oxygen
GO:0046872 metal ion binding
GO:0051537 2 iron, 2 sulfur cluster binding
Biological Process
GO:0009437 carnitine metabolic process
GO:0044237 cellular metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6y9c, PDBe:6y9c, PDBj:6y9c
PDBsum6y9c
PubMed36617384
UniProtD0C9N6|CNTA_ACIB2 Carnitine monooxygenase oxygenase subunit (Gene Name=cntA)

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