Structure of PDB 2rcu Chain B Binding Site BS01

Receptor Information

>2rcu Chain B (length=626) 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
NAREFLHCVQKCLEDIFDALEGKAIK

Ligand information

Ligand ID

BUJ

InChI

InChI=1S/C23H46N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)24-21(19-23(27)28)20-25(2,3)4/h21H,5-20H2,1-4H3,(H-,24,26,27,28)/t21-/m1/s1

InChIKey

IUBZDMWVMKIBIS-OAQYLSRUSA-N

SMILES

Software	SMILES
CACTVS 3.341	CCCCCCCCCCCCCCCC(=O)N[C@H](CC([O-])=O)C[N+](C)(C)C
OpenEye OEToolkits 1.5.0	CCCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C
CACTVS 3.341	CCCCCCCCCCCCCCCC(=O)N[CH](CC([O-])=O)C[N+](C)(C)C
ACDLabs 10.04	[O-]C(=O)CC(NC(=O)CCCCCCCCCCCCCCC)C[N+](C)(C)C
OpenEye OEToolkits 1.5.0	CCCCCCCCCCCCCCCC(=O)NC(CC(=O)[O-])C[N+](C)(C)C

Formula

C23 H46 N2 O3

Name

(3R)-3-(hexadecanoylamino)-4-(trimethylammonio)butanoate;
(3R)-3-(palmitoylamino)-4-(trimethylammonio)butanoate

PDB chain

2rcu Chain B Residue 0 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2rcu Carnitine palmitoyltransferase 2: analysis of membrane association and complex structure with a substrate analog.
Resolution	1.78 Å
Binding residue (original residue number in PDB)	H372 Y486 S488 T499 S588 S590 L599 G600 F602 A613
Binding residue (residue number reindexed from 1)	H341 Y455 S457 T468 S557 S559 L568 G569 F571 A582
Annotation score	2
Binding affinity	MOAD: ic50=210nM

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:2rcu, PDBe:2rcu, PDBj:2rcu
PDBsum	2rcu
PubMed	17585909
UniProt	P18886\|CPT2_RAT Carnitine O-palmitoyltransferase 2, mitochondrial (Gene Name=Cpt2)

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