Structure of PDB 4eyw Chain A Binding Site BS01

Receptor Information
>4eyw Chain A (length=627) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDYLQHSIVPTMHYQDSLPRLPIPKLEDTMKRYLNAQKPLLDDSQFRRTE
ALCKNFETGVGKELHAHLLAQDKQNKHTSYISGPWFDMYLTARDSIVLNF
NPFMAFNPDPKSEYNDQLTRATNLTVSAVRFLKTLQAGLLEPEVFHLNPS
KSDTDAFKRLIRFVPPSLSWYGAYLVNAYPLDMSQYFRLFNSTRIPRPNR
DELFTDTKARHLLVLRKGHFYVFDVLDQDGNIVNPLEIQAHLKYILSDSS
PVPEFPVAYLTSENRDVWAELRQKLIFDGNEETLKKVDSAVFCLCLDDFP
MKDLIHLSHTMLHGDGTNRWFDKSFNLIVAEDGTAAVHFEHSWGDGVAVL
RFFNEVFRDSTQTPAITPQSQPAATNSSASVETLSFNLSGALKAGITAAK
EKFDTTVKTLSIDSIQFQRGGKEFLKKKQLSPDAVAQLAFQMAFLRQYGQ
TVATYESCSTAAFKHGRTETIRPASIFTKRCSEAFVRDPSKHSVGELQHM
MAECSKYHGQLTKEAAMGQGFDRHLYALRYLATARGLNLPELYLDPAYQQ
MNHNILSTSTLNSPAVSLGGFAPVVPDGFGIAYAVHDDWIGCNVSSYSGR
NAREFLHCVQKCLEDIFDALEGKAIKT
Ligand information
Ligand IDL0R
InChIInChI=1S/C23H26N2O3/c26-22(17-28-20-10-2-1-3-11-20)25-14-7-6-12-21(25)23(27)24-15-13-18-8-4-5-9-19(18)16-24/h1-5,8-11,21H,6-7,12-17H2/t21-/m1/s1
InChIKeyCJQMUNJPWNNVDR-OAQYLSRUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C(COc1ccccc1)N2CCCC[CH]2C(=O)N3CCc4ccccc4C3
OpenEye OEToolkits 1.7.6c1ccc(cc1)OCC(=O)N2CCCC[C@@H]2C(=O)N3CCc4ccccc4C3
CACTVS 3.370O=C(COc1ccccc1)N2CCCC[C@@H]2C(=O)N3CCc4ccccc4C3
OpenEye OEToolkits 1.7.6c1ccc(cc1)OCC(=O)N2CCCCC2C(=O)N3CCc4ccccc4C3
ACDLabs 12.01O=C(N3C(C(=O)N2Cc1ccccc1CC2)CCCC3)COc4ccccc4
FormulaC23 H26 N2 O3
Name1-[(2R)-2-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)piperidin-1-yl]-2-phenoxyethanone
ChEMBLCHEMBL3431692
DrugBank
ZINCZINC000095920878
PDB chain4eyw Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4eyw Isothermal titration calorimetry with micelles: Thermodynamics of inhibitor binding to carnitine palmitoyltransferase 2 membrane protein.
Resolution1.885 Å
Binding residue
(original residue number in PDB)		F176 L212 D376 S488 C489 S490 T499 T591
Binding residue
(residue number reindexed from 1)		F145 L181 D345 S457 C458 S459 T468 T560
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y120 P133 H372 S590
Catalytic site (residue number reindexed from 1) Y89 P102 H341 S559
Enzyme Commision number 2.3.1.21: carnitine O-palmitoyltransferase.
Gene Ontology
Molecular Function
GO:0004095 carnitine O-palmitoyltransferase activity
GO:0008374 O-acyltransferase activity
GO:0008458 carnitine O-octanoyltransferase activity
GO:0016746 acyltransferase activity
Biological Process
GO:0001676 long-chain fatty acid metabolic process
GO:0001701 in utero embryonic development
GO:0006631 fatty acid metabolic process
GO:0006635 fatty acid beta-oxidation
GO:0009437 carnitine metabolic process
GO:0015909 long-chain fatty acid transport
GO:0070542 response to fatty acid
GO:0120162 positive regulation of cold-induced thermogenesis
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4eyw, PDBe:4eyw, PDBj:4eyw
PDBsum4eyw
PubMed23772395
UniProtP18886|CPT2_RAT Carnitine O-palmitoyltransferase 2, mitochondrial (Gene Name=Cpt2)

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