Structure of PDB 6zgp Chain C Binding Site BS03

Receptor Information
>6zgp Chain C (length=357) 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
YMECYHCGPAHPGFADSVQVDKYWHTTHQNWTLQYGFARSDPEFHGFWTW
PCTMFNVPPGSNFMTVIYEFPVDAETTLQHYDIYFTNEELTQDQKDLIEW
YRNVFRPEDLNLVESVQRGLKSRGYRGQGRIMTDKQRSGISEHGIAYFQH
LVAQYHQ
Ligand information
Ligand IDQKQ
InChIInChI=1S/C22H21N5O2/c1-29-18-6-3-16(4-7-18)19-14-24-13-17-5-8-20(26-21(17)19)22(28)25-9-2-11-27-12-10-23-15-27/h3-8,10,12-15H,2,9,11H2,1H3,(H,25,28)
InChIKeyHZXZTAAZILWOMG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)c2cncc3ccc(nc23)C(=O)NCCCn4ccnc4
OpenEye OEToolkits 2.0.7COc1ccc(cc1)c2cncc3c2nc(cc3)C(=O)NCCCn4ccnc4
FormulaC22 H21 N5 O2
Name~{N}-(3-imidazol-1-ylpropyl)-8-(4-methoxyphenyl)-1,6-naphthyridine-2-carboxamide
ChEMBLCHEMBL525112
DrugBank
ZINCZINC000001739875
PDB chain6zgp Chain C Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6zgp Structural basis of carnitine monooxygenase CntA substrate specificity, inhibition, and intersubunit electron transfer.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		C206 F216 Y225 Q236 F258 H259 G260 N270 P272 T279 Y295 Y315 F319 D323
Binding residue
(residue number reindexed from 1)		C204 F214 Y223 Q234 F244 H245 G246 N256 P258 T265 Y281 Y301 F305 D309
Annotation score1
Binding affinityMOAD: Ki=1.09uM
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: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:6zgp, PDBe:6zgp, PDBj:6zgp
PDBsum6zgp
PubMed33158989
UniProtA0A059ZPP5

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