Structure of PDB 4cd3 Chain A Binding Site BS01

Receptor Information
>4cd3 Chain A (length=421) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PALKYGIVLDAGSSHTSMFVYKWPADKENDTGIVGQHSSCDVQGGGISSY
ANDPSKAGQSLVRCLEQALRDVPRDRHASTPLYLGATAGMRLLNLTSPEA
TARVLEAVTQTLTQYPFEFRGARILSGQDEGVFGWVTANYLLENFIKYGW
VGRWIRPRKGTLGAMDLGGASTQITFETTSPSEDPGNEVHLRLYGQHYRV
YTHSFLCYGRDQILLRLLASALQIHRFHPCWPKGYSTQVLLQEVYQSPCT
MGQRPSAIVSLSGTSNATLCRDLVSRLFNISSCPFSQCSFNGVFQPPVAG
NFIAFSAFYYTVDFLTTVMGLPVGTLKQLEEATEITCNQTWTELQARVPG
QKTRLADYCAVAMFIHQLLSRGYHFDERSFREVVFSKKAADTAVGWALGY
MLNLTNLIPADLPGLRKGTHF
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 chain4cd3 Chain A Residue 1462 [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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PDB4cd3 Crystal Structure of Ntpdase2 in Complex with the Sulfoanthraquinone Inhibitor Psb-071.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		H50 R245 L249 K392 T393 R394 D397 Y398
Binding residue
(residue number reindexed from 1)		H15 R210 L214 K352 T353 R354 D357 Y358
Annotation score1
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:4cd3, PDBe:4cd3, PDBj:4cd3
PDBsum4cd3
PubMed24462745
UniProtO35795|ENTP2_RAT Ectonucleoside triphosphate diphosphohydrolase 2 (Gene Name=Entpd2)

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