Structure of PDB 6y9d Chain E Binding Site BS03

Receptor Information
>6y9d Chain E (length=352) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VEKLPEDFCANPDVAWTFPKVFYTSSQVFEHEKEAIFAKSWICVAHGSEL
AQPNDYITRKVIGENIVIIRGKDSVLRAFYNVCPHRGHELLSGSGKAKNV
ITCPYHAWTFKLDGSLALARNCDHVESFDKENSSMVPLKVEEYAGFVFIN
MDENATCVEDQLPGFAERLNQACGVIKDLKLAARFVTETPANWKVIVDNY
MECYHCGPAHPGFADSVQVDKYWHTTHQNWTLQYGFPEFHGFWTWPCTMF
NVPPGSNFMTVIYEFPVDAETTLQHYDIYFTNEELTQDQKDLIEWYRNVF
RPEDLNLVESVQRGLKSRGYRGQGRIMTDKQRSGISEHGIAYFQHLVAQY
HQ
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 chain6y9d Chain E Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6y9d Structural basis of carnitine monooxygenase CntA substrate specificity, inhibition, and intersubunit electron transfer.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		Y203 C206 Q236 N270 Y295 F319
Binding residue
(residue number reindexed from 1)		Y200 C203 Q233 N251 Y276 F300
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H109 E205 H208 H213
Catalytic site (residue number reindexed from 1) H106 E202 H205 H210
Enzyme Commision number 1.14.13.239: carnitine monooxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
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:0051213 dioxygenase activity
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:6y9d, PDBe:6y9d, PDBj:6y9d
PDBsum6y9d
PubMed33158989
UniProtA0A059ZPP5

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