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Receptor Information

>1p4r Chain B (length=588) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QLALFSVSDKTGLVEFARNLTALGLNLVASGGTAKALRDAGLAVRDVSEL
TGFPEMLGGRVKTLHPAVHAGILARNIPEDNADMARLDFNLIRVVACNLY
PFVKTVASPGVTVEEAVEQIDIGGVTLLRAAAKNHARVTVVCEPEDYVVV
STEMQSSESKDTSLETRRQLALKAFTHTAQYDEAISDYFRKQYSKGVSQM
PLRYGMNPHQTPAQLYTLQPKLPITVLNGAPGFINLCDALNAWQLVKELK
EALGIPAAASFKHVSPAGAAVGIPLSEDEAKVCMVYDLYKTLTPISAAYA
RARGADRMSSFGDFVALSDVCDVPTAKIISREVSDGIIAPGYEEEALTIL
SKKKNGNYCVLQMDQSYKPDENEVRTLFGLHLSQKRNNGVVDKSLFSNVV
TKNKDLPESALRDLIVATIAVKYTQSNSVCYAKNGQVIGIGAGQQSRIHC
TRLAGDKANYWWLRHHPQVLSMKFKTGVKRAEISNAIDQYVTGTIGEDED
LIKWKALFEEVPELLTEAEKKEWVEKLTEVSISSDAFFPFRDNVDRAKRS
GVAYIAAPSGSAADKVVIEACDELGIILAHTNLRLFHH

Ligand ID

354

InChI

InChI=1S/C20H23N5O8S/c21-20-23-14-6-5-12(9-13(14)18(29)24-20)34(32,33)25-11-3-1-10(2-4-11)17(28)22-15(19(30)31)7-8-16(26)27/h1-6,9,15,17,22,25,28,32-33H,7-8H2,(H,26,27)(H,30,31)(H3,21,23,24,29)/t15-,17?/m0/s1

InChIKey

JWYUKMCUDBSRPA-MYJWUSKBSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=C(O)C(NC(O)c1ccc(cc1)NS(O)(O)c3cc2c(nc(nc2O)N)cc3)CCC(=O)O
OpenEye OEToolkits 1.5.0	c1cc(ccc1C(N[C@@H](CCC(=O)O)C(=O)O)O)NS(c2ccc3c(c2)c(nc(n3)N)O)(O)O
CACTVS 3.341	Nc1nc(O)c2cc(ccc2n1)[S](O)(O)Nc3ccc(cc3)[C@H](O)N[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0	c1cc(ccc1C(NC(CCC(=O)O)C(=O)O)O)NS(c2ccc3c(c2)c(nc(n3)N)O)(O)O
CACTVS 3.341	Nc1nc(O)c2cc(ccc2n1)[S](O)(O)Nc3ccc(cc3)[CH](O)N[CH](CCC(O)=O)C(O)=O

Formula

C20 H23 N5 O8 S

Name

N-[(S)-(4-{[(2-AMINO-4-HYDROXYQUINAZOLIN-6-YL)(DIHYDROXY)-LAMBDA~4~-SULFANYL]AMINO}PHENYL)(HYDROXY)METHYL]-L-GLUTAMIC ACID

ChEMBL

DrugBank

ZINC

PDB chain

1p4r Chain A Residue 1801 [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	1p4r Crystal structures of human bifunctional enzyme aminoimidazole-4-carboxamide ribonucleotide transformylase/IMP cyclohydrolase in complex with potent sulfonyl-containing antifolates
Resolution	2.55 Å
Binding residue (original residue number in PDB)	K266 M312 F315 G316 N489
Binding residue (residue number reindexed from 1)	K262 M308 F311 G312 N485
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=8.10,Ki=8nM

Catalytic site (original residue number in PDB)	K266 H267 N431 H592
Catalytic site (residue number reindexed from 1)	K262 H263 N427 H588
Enzyme Commision number	2.1.2.3: phosphoribosylaminoimidazolecarboxamide formyltransferase. 3.5.4.10: IMP cyclohydrolase.

	Molecular Function
GO:0003824	catalytic activity
GO:0003937	IMP cyclohydrolase activity
GO:0004643	phosphoribosylaminoimidazolecarboxamide formyltransferase activity
GO:0016740	transferase activity
GO:0016787	hydrolase activity
GO:0042803	protein homodimerization activity
GO:0045296	cadherin binding

	Biological Process
GO:0003360	brainstem development
GO:0006139	nucleobase-containing compound metabolic process
GO:0006164	purine nucleotide biosynthetic process
GO:0006177	GMP biosynthetic process
GO:0006189	'de novo' IMP biosynthetic process
GO:0021549	cerebellum development
GO:0021987	cerebral cortex development
GO:0031100	animal organ regeneration
GO:0044208	'de novo' AMP biosynthetic process
GO:0046452	dihydrofolate metabolic process
GO:0046654	tetrahydrofolate biosynthetic process
GO:0097294	'de novo' XMP biosynthetic process
GO:0098761	cellular response to interleukin-7

	Cellular Component
GO:0005737	cytoplasm
GO:0005829	cytosol
GO:0005886	plasma membrane
GO:0016020	membrane
GO:0070062	extracellular exosome

PDB	RCSB:1p4r, PDBe:1p4r, PDBj:1p4r
PDBsum	1p4r
PubMed	14966129
UniProt	P31939\|PUR9_HUMAN Bifunctional purine biosynthesis protein ATIC (Gene Name=ATIC)

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Structure of PDB 1p4r Chain B Binding Site BS02