BioLiP

Receptor Information

>1p4r Chain A (length=589) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GQLALFSVSDKTGLVEFARNLTALGLNLVASGGTAKALRDAGLAVRDVSE
LTGFPEMLGGRVKTLHPAVHAGILARNIPEDNADMARLDFNLIRVVACNL
YPFVKTVASPGVTVEEAVEQIDIGGVTLLRAAAKNHARVTVVCEPEDYVV
VSTEMQSSESKDTSLETRRQLALKAFTHTAQYDEAISDYFRKQYSKGVSQ
MPLRYGMNPHQTPAQLYTLQPKLPITVLNGAPGFINLCDALNAWQLVKEL
KEALGIPAAASFKHVSPAGAAVGIPLSEDEAKVCMVYDLYKTLTPISAAY
ARARGADRMSSFGDFVALSDVCDVPTAKIISREVSDGIIAPGYEEEALTI
LSKKKNGNYCVLQMDQSYKPDENEVRTLFGLHLSQKRNNGVVDKSLFSNV
VTKNKDLPESALRDLIVATIAVKYTQSNSVCYAKNGQVIGIGAGQQSRIH
CTRLAGDKANYWWLRHHPQVLSMKFKTGVKRAEISNAIDQYVTGTIGEDE
DLIKWKALFEEVPELLTEAEKKEWVEKLTEVSISSDAFFPFRDNVDRAKR
SGVAYIAAPSGSAADKVVIEACDELGIILAHTNLRLFHH

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)	Q449 S450 R451 I452 P543 F544 D546 N547 S565 A566
Binding residue (residue number reindexed from 1)	Q446 S447 R448 I449 P540 F541 D543 N544 S562 A563
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)	K263 H264 N428 H589
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 A Binding Site BS02