BioLiP

Receptor Information

>6uuz Chain D (length=1021) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SAKAISEQTGKELLYKFICTTSAIQNRFKYARVTPDTDWARLLQDHPWLL
SQNLVVKPDQLIKRRGKLGLVGVNLTLDGVKSWLKPRLGQEATVGKATGF
LKNFLIEPFVPHSQAEEFYVCIYATREGDYVLFHHEGGVDVGDVDAKAQK
LLVGVDEKLNPEDIKKHLLVHAPEDKKEILASFISGLFNFYEDLYFTYLE
INPLVVTKDGVYVLDLAAKVDATADYICKVKWGDIEFPPPFGREAYPEEA
YIADLDAKSGASLKLTLLNPKGRIWTMVAGGGASVVYSDTICDLGGVNEL
ANYGEYSGAPSEQQTYDYAKTILSLMTREKHPDGKILIIGGSIANFTNVA
ATFKGIVRAIRDYQGPLKEHEVTIFVRRGGPNYQEGLRVMGEVGKTTGIP
IHVFGTETHMTAIVGMALGHRPIPGKSTTLFSRHTKAIVWGMQTRAVQGM
LDFDYVCSRDEPSVAAMVYPFTGDHKQKFYWGHKEILIPVFKNMADAMRK
HPEVDVLINFASLRSAYDSTMETMNYAQIRTIAIIAEGIPEALTRKLIKK
ADQKGVTIIGPATVGGIKPGCFKIGNTGGMLDNILASKLYRPGSVAYVSR
SGGMSNELNNIISRTTDGVYEGVAIGGDRYPGSTFMDHVLRYQDTPGVKM
IVVLGEIGGTEEYKICRGIKEGRLTKPIVCWCIGTCATQASETAVAKNQA
LKEAGVFVPRSFDELGEIIQSVYEDLVANGVIVPAQEVPPPTVPMDYSWA
RELGLIRKPASFMTSICDERGQELIYAGMPITEVFKEEMGIGGVLGLLWF
QKRLPKYSCQFIEMCLMVTADHGPAVSGAHNTIICARAGKDLVSSLTSGL
LTIGDRFGGALDAAAKMFSKAFDSGIIPMEFVNKMKKEGKLIMGIGHRVK
SINNPDMRVQILKDYVRQHFPATPLLDYALEVEKITTSKKPNLILNVDGL
IGVAFVDMLRNCGSFTREEADEYIDIGALNGIFVLGRSMGFIGHYLDQKR
LKQGLYRHPWDDISYVLPEHM

Ligand ID

COA

InChI

InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1

InChIKey

RGJOEKWQDUBAIZ-IBOSZNHHSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341	CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0	CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341	CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04	O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O

Formula

C21 H36 N7 O16 P3 S

Name

COENZYME A

PDB chain

6uuz Chain D Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	6uuz Molecular basis for acetyl-CoA production by ATP-citrate lyase.
Resolution	3.0 Å
Binding residue (original residue number in PDB)	S574 R576 I597 E599
Binding residue (residue number reindexed from 1)	S512 R514 I535 E537
Annotation score	3

Enzyme Commision number

2.3.3.8: ATP citrate synthase.

	Molecular Function
GO:0003824	catalytic activity
GO:0003878	ATP citrate synthase activity
GO:0005515	protein binding
GO:0005524	ATP binding
GO:0016740	transferase activity
GO:0046872	metal ion binding
GO:0046912	acyltransferase activity, acyl groups converted into alkyl on transfer

	Biological Process
GO:0006085	acetyl-CoA biosynthetic process
GO:0006101	citrate metabolic process
GO:0006107	oxaloacetate metabolic process
GO:0006629	lipid metabolic process
GO:0006633	fatty acid biosynthetic process
GO:0006695	cholesterol biosynthetic process
GO:0008610	lipid biosynthetic process
GO:0015936	coenzyme A metabolic process

	Cellular Component
GO:0005576	extracellular region
GO:0005654	nucleoplasm
GO:0005737	cytoplasm
GO:0005829	cytosol
GO:0016020	membrane
GO:0035578	azurophil granule lumen
GO:0070062	extracellular exosome
GO:1904813	ficolin-1-rich granule lumen

PDB	RCSB:6uuz, PDBe:6uuz, PDBj:6uuz
PDBsum	6uuz
PubMed	31873304
UniProt	P53396\|ACLY_HUMAN ATP-citrate synthase (Gene Name=ACLY)

[Back to BioLiP]

Structure of PDB 6uuz Chain D Binding Site BS02