Structure of PDB 5cqg Chain B Binding Site BS01

Receptor Information
>5cqg Chain B (length=596) Species: 7070 (Tribolium castaneum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVHYYRLSLKSRQKAPKIVNSKYNSILNIALKNFRLCKKHKTKKPVQILA
LLQEIIPKSYFGTTTNLKRFYKVVEKILTQSSFECIHLSVLHKCYDYDAI
PWLQNVEPNLRPKLLLKHNLFLLDNIVKPIIAFYYKPIKTLNGHEIKFIR
KEEYISFESKVFHKLKKMKYLVEVQDEVKPRGVLNIIPKQDNFRAIVSIF
PDSARKPFFKLLTSKIYKVLEEKYKTSGSLYTCWSEFTQKTQGQIYGIKV
DIRDAYGNVKIPVLCKLIQSIPTHLLDSEKKNFIVDHISNQFVAFRRKIY
KWNHGLLQGDPLSGCLCELYMAFMDRLYFSNLDKDAFIHRTVDDYFFCSP
HPHKVYDFELLIKGVYQVNPTKTRTNLPTHRHPQDEIPYCGKIFNLTTRQ
VRTLYKLPPNYEIRHKFKLWNFNNQISDDNPARFLQKAMDFPFICNSFTK
FEFNTVFNDQRTVFANFYDAMICVAYKFDAAMMALRTSFLVNDFGFIWLV
LSSTVRAYASRAFKKIVTYKGGKYRKVTFQCLKSIAWRAFLAVLKRRTEI
YKGLIDRIKSREKLTMKFHDGEVDASYFCKLPEKFRFVKINRKASI
Ligand information
Ligand ID55C
InChIInChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/b14-12+
InChIKeyPGFQXGLPJUCTOI-WYMLVPIESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(=CC(=O)Nc1ccccc1C(=O)O)c2ccc3ccccc3c2
OpenEye OEToolkits 1.9.2C/C(=C\C(=O)Nc1ccccc1C(=O)O)/c2ccc3ccccc3c2
CACTVS 3.385CC(=CC(=O)Nc1ccccc1C(O)=O)c2ccc3ccccc3c2
ACDLabs 12.01c31ccccc1cc(\C(=C\C(Nc2ccccc2C(O)=O)=O)C)cc3
CACTVS 3.385C\C(=C/C(=O)Nc1ccccc1C(O)=O)c2ccc3ccccc3c2
FormulaC21 H17 N O3
Name2-{[(2E)-3-(naphthalen-2-yl)but-2-enoyl]amino}benzoic acid;
BIBR 1532
ChEMBLCHEMBL27323
DrugBank
ZINCZINC000013488964
PDB chain5cqg Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5cqg Structural Basis of Telomerase Inhibition by the Highly Specific BIBR1532.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		M482 M483 R486 F494 I550 G553 L554 R557
Binding residue
(residue number reindexed from 1)		M482 M483 R486 F494 I550 G553 L554 R557
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.49: RNA-directed DNA polymerase.
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003964 RNA-directed DNA polymerase activity
GO:0046872 metal ion binding
Biological Process
GO:0006278 RNA-templated DNA biosynthetic process
GO:0071897 DNA biosynthetic process
Cellular Component
GO:0000781 chromosome, telomeric region
GO:0005634 nucleus
GO:0005694 chromosome
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5cqg, PDBe:5cqg, PDBj:5cqg
PDBsum5cqg
PubMed26365799
UniProtQ0QHL8

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