Structure of PDB 4cd1 Chain A Binding Site BS01

Receptor Information
>4cd1 Chain A (length=406) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKYGIVLDAGSSHTSMFVYKWPADKENDTGIVGQHSSCDVQGGGISSYAN
DPSKAGQSLVRCLEQALRDVPRDRHASTPLYLGATAGMRLLNLTSPEATA
RVLEAVTQTLTQYPFDFRGARILSGQDEGVFGWVTANYLLENFIKYGWVG
RWIRPRKGTLGAMDLGGASTQITFETTSPSEDPGNEVHLRLYGQHYRVYT
HSFLCYGRDQILLRLLASALQIHRFHPCWPKGYSTQVLLQEVYQSPCTMG
QAIVSLSGTSNATLCRDLVSRLFNISSCPFSQCSFNGVFQPPVAGNFIAF
SAFYYTVDFLTTVMGLPVGTLKQLEEATEITCNQTWTELQARVPGQKTRL
ADYCAVAMFIHQLLSRGYHFDERSFREVVFQKKAADTAVGWALGYMLNLT
NLIPAD
Ligand information
Ligand ID8E9
InChIInChI=1S/C21H16N2O5S/c1-11-5-4-6-12(9-11)23-15-10-16(29(26,27)28)19(22)18-17(15)20(24)13-7-2-3-8-14(13)21(18)25/h2-10,23H,22H2,1H3,(H,26,27,28)
InChIKeyAYMOWRNYHLSUHI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cccc(c1)Nc2cc(c(c3c2C(=O)c4ccccc4C3=O)N)S(=O)(=O)O
CACTVS 3.385Cc1cccc(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)[S](O)(=O)=O)c1
ACDLabs 12.01O=S(=O)(O)c3cc(c2C(=O)c1ccccc1C(=O)c2c3N)Nc4cc(ccc4)C
FormulaC21 H16 N2 O5 S
Name1-AMINO-4-(3-METHYLPHENYL)AMINO-9,10-DIOXO-9,10-DIHYDROANTHRACENE-2-SULFONATE
ChEMBLCHEMBL1207842
DrugBank
ZINCZINC000029131032
PDB chain4cd1 Chain A Residue 1452 [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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PDB4cd1 Crystal Structure of Ntpdase2 in Complex with the Sulfoanthraquinone Inhibitor Psb-071.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H50 R245 L249 K392 T393 R394 Y398
Binding residue
(residue number reindexed from 1)		H13 R208 L212 K347 T348 R349 Y353
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.89,Ki=12.8uM
Enzymatic activity
Enzyme Commision number 3.6.1.-
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:4cd1, PDBe:4cd1, PDBj:4cd1
PDBsum4cd1
PubMed24462745
UniProtO35795|ENTP2_RAT Ectonucleoside triphosphate diphosphohydrolase 2 (Gene Name=Entpd2)

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