Structure of PDB 4h4b Chain A Binding Site BS01

Receptor Information
>4h4b Chain A (length=468) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSWSDRLQNAADMPANMDKHALKKYRREAYHRVFVNRSLAMEKIKCFGFD
MDYTLAVYKSPEYESLGFELTVERLVSIGYPQELLSFAYDSTFPTRGLVF
DTLYGNLLKVDAYGNLLVCAHGFNFIRGPETREQYPNKFIQRDDTERFYI
LNTLFNLPETYLLACLVDFFTNCPRYTSCETGFKDGDLFMSYRSMFQDVR
DAVDWVHYKGSLKEKTVENLEKYVVKDGKLPLLLSRMKEVGKVFLATNSD
YKYTDKIMTYLFDFPHGPKPGSSHRPWQSYFDLILVDARKPLFFGEGTVL
RQVDTKTGKLKIGTYTGPLQHGIVYSGGSSDTICDLLGAKGKDILYIGDH
IFGDILKSKKRQGWRTFLVIPELAQELHVWTDKSSLFEELQSLDIFLAIQ
RRIKKVTHDMDMCYGMMGSLFRSGSRQTLFASQVMRYADLYAASFINLLY
YPFSYLFRAAHVLMPHES
Ligand information
Ligand ID11H
InChIInChI=1S/C14H8O8S2/c15-13-9-3-1-7(23(17,18)19)5-11(9)14(16)10-4-2-8(6-12(10)13)24(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22)
InChIKeyMSSUFHMGCXOVBZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(O)c3ccc2C(=O)c1c(ccc(c1)S(=O)(=O)O)C(=O)c2c3
OpenEye OEToolkits 1.7.6c1cc2c(cc1S(=O)(=O)O)C(=O)c3ccc(cc3C2=O)S(=O)(=O)O
CACTVS 3.370O[S](=O)(=O)c1ccc2C(=O)c3cc(ccc3C(=O)c2c1)[S](O)(=O)=O
FormulaC14 H8 O8 S2
Name9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid
ChEMBLCHEMBL3747842
DrugBank
ZINCZINC000003964228
PDB chain4h4b Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4h4b Identification and characterization of inhibitors of cytoplasmic 5'-nucleotidase cN-II issued from virtual screening.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		N154 P293 F354
Binding residue
(residue number reindexed from 1)		N152 P291 F352
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.70,Ki=2.0mM
Enzymatic activity
Enzyme Commision number 2.7.1.77: nucleoside phosphotransferase.
3.1.3.5: 5'-nucleotidase.
3.1.3.99: IMP-specific 5'-nucleotidase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008253 5'-nucleotidase activity
GO:0016740 transferase activity
GO:0016787 hydrolase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0050146 nucleoside phosphotransferase activity
GO:0050483 IMP 5'-nucleotidase activity
GO:0050484 GMP 5'-nucleotidase activity
GO:0061630 ubiquitin protein ligase activity
GO:0106411 XMP 5'-nucleosidase activity
Biological Process
GO:0000255 allantoin metabolic process
GO:0006204 IMP catabolic process
GO:0009117 nucleotide metabolic process
GO:0046037 GMP metabolic process
GO:0046040 IMP metabolic process
GO:0046054 dGMP metabolic process
GO:0046085 adenosine metabolic process
GO:0050689 negative regulation of defense response to virus by host
GO:0070936 protein K48-linked ubiquitination
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4h4b, PDBe:4h4b, PDBj:4h4b
PDBsum4h4b
PubMed23220537
UniProtP49902|5NTC_HUMAN Cytosolic purine 5'-nucleotidase (Gene Name=NT5C2)

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