Structure of PDB 4ep9 Chain A Binding Site BS01

Receptor Information
>4ep9 Chain A (length=625) 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
NAREFLHCVQKCLEDIFDALEGKAI
Ligand information
Ligand ID0RD
InChIInChI=1S/C24H21ClN2O6S/c1-14-11-16(23(28)26-18-6-3-15(4-7-18)24(29)30)12-20-19(14)9-10-27(20)34(31,32)22-13-17(25)5-8-21(22)33-2/h3-8,11-13H,9-10H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyAFPOJEVGADOZQT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(cc2c1CCN2S(=O)(=O)c3cc(ccc3OC)Cl)C(=O)Nc4ccc(cc4)C(=O)O
CACTVS 3.370COc1ccc(Cl)cc1[S](=O)(=O)N2CCc3c(C)cc(cc23)C(=O)Nc4ccc(cc4)C(O)=O
ACDLabs 12.01O=C(O)c1ccc(cc1)NC(=O)c2cc(c3c(c2)N(CC3)S(=O)(=O)c4cc(Cl)ccc4OC)C
FormulaC24 H21 Cl N2 O6 S
Name4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid
ChEMBLCHEMBL3431605
DrugBank
ZINCZINC000034948593
PDB chain4ep9 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4ep9 Isothermal titration calorimetry with micelles: Thermodynamics of inhibitor binding to carnitine palmitoyltransferase 2 membrane protein.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		H372 D376 G377 S488 C489 S590 T591 L592 N593
Binding residue
(residue number reindexed from 1)		H341 D345 G346 S457 C458 S559 T560 L561 N562
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4ep9, PDBe:4ep9, PDBj:4ep9
PDBsum4ep9
PubMed23772395
UniProtP18886|CPT2_RAT Carnitine O-palmitoyltransferase 2, mitochondrial (Gene Name=Cpt2)

[Back to BioLiP]