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BioLiP

Structure of PDB 6x4l Chain A Binding Site BS02

Receptor Information

>6x4l Chain A (length=352) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGS
TGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDTVLCATGGG
AYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANAS
EPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGT
FLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWA
VASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRV
VFVGNFLRVNTLSMKLLAYALDYWSKGQLKALFLEHEGYFGAVGALLGLP
NF

Ligand information

Ligand ID

ANP

InChI

InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1

InChIKey

PVKSNHVPLWYQGJ-KQYNXXCUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01	O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N

Formula

C10 H17 N6 O12 P3

Name

PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER

PDB chain

6x4l Chain A Residue 402 [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	6x4l LipE guided discovery of isopropylphenyl pyridazines as pantothenate kinase modulators.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	G19 G20 T21 L22 K24 G191 S192 G215 G216 F231 N322 F323 R325
Binding residue (residue number reindexed from 1)	G9 G10 T11 L12 K14 G174 S175 G198 G199 F214 N305 F306 R308
Annotation score	3

Enzymatic activity

Enzyme Commision number

2.7.1.33: pantothenate kinase.

Gene Ontology

	Molecular Function
GO:0004594	pantothenate kinase activity
GO:0005524	ATP binding
GO:0016301	kinase activity
GO:0019842	vitamin binding
GO:0042803	protein homodimerization activity
GO:1905502	acetyl-CoA binding

	Biological Process
GO:0005975	carbohydrate metabolic process
GO:0015937	coenzyme A biosynthetic process
GO:0016310	phosphorylation

	Cellular Component
GO:0005634	nucleus
GO:0005737	cytoplasm
GO:0005829	cytosol

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Molecular Function

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Biological Process

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Cellular Component

External links

PDB	RCSB:6x4l, PDBe:6x4l, PDBj:6x4l
PDBsum	6x4l
PubMed	34814071
UniProt	Q9H999\|PANK3_HUMAN Pantothenate kinase 3 (Gene Name=PANK3)

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