Structure of PDB 4eph Chain A Binding Site BS01

Receptor Information
>4eph 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 ID0RK
InChIInChI=1S/C24H20Cl2N2O6S/c1-13-9-14(23(29)27-16-4-5-18(24(30)31)19(26)12-16)10-20-17(13)7-8-28(20)35(32,33)22-11-15(25)3-6-21(22)34-2/h3-6,9-12H,7-8H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyORSDIQTZRNGVQZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c1ccc(cc1Cl)NC(=O)c2cc(c3c(c2)N(CC3)S(=O)(=O)c4cc(Cl)ccc4OC)C
OpenEye OEToolkits 1.7.6Cc1cc(cc2c1CCN2S(=O)(=O)c3cc(ccc3OC)Cl)C(=O)Nc4ccc(c(c4)Cl)C(=O)O
CACTVS 3.370COc1ccc(Cl)cc1[S](=O)(=O)N2CCc3c(C)cc(cc23)C(=O)Nc4ccc(C(O)=O)c(Cl)c4
FormulaC24 H20 Cl2 N2 O6 S
Name2-chloro-4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid
ChEMBLCHEMBL3431606
DrugBank
ZINCZINC000059716194
PDB chain4eph 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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PDB4eph Isothermal titration calorimetry with micelles: Thermodynamics of inhibitor binding to carnitine palmitoyltransferase 2 membrane protein.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H372 D376 G377 V378 K453 D464 S488 S490 S590 T591 L592 N593
Binding residue
(residue number reindexed from 1)		H341 D345 G346 V347 K422 D433 S457 S459 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4eph, PDBe:4eph, PDBj:4eph
PDBsum4eph
PubMed23772395
UniProtP18886|CPT2_RAT Carnitine O-palmitoyltransferase 2, mitochondrial (Gene Name=Cpt2)

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