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Structure of PDB 9ava Chain F Binding Site BS02

Receptor Information
>9ava Chain F (length=211) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPPGPMQTLIFFDMEATGLPFSQPKVTELCLLAVHRCALESPPTVPPPPR
VVDKLSLCVAPGKACSPAASEITGLSTAVLAAHGRQCFDDNLANLLLAFL
RRQPQPWCLVAHNGDRYDFPLLQAELAMLGLTSALDGAFCVDSITALKAL
EKSYSLGSIYTRLYGQSPPDSHTAEGDVLALLSICQWRPQALLRWVDAHA
RPFGTIRPMYG
Ligand information
Ligand IDA1AG1
InChIInChI=1S/C29H38Cl2N4O2/c1-19(2)14-26(28(36)33-17-21-9-11-24(30)25(31)15-21)34-13-12-23(10-8-20-6-4-3-5-7-20)35-18-22(32)16-27(35)29(34)37/h3-7,9,11,15,19,22-23,26-27H,8,10,12-14,16-18,32H2,1-2H3,(H,33,36)/t22-,23-,26-,27+/m1/s1
InChIKeyOUNCNWBQPZONLJ-CIMSBJEKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C[C@H](C(=O)NCc1ccc(c(c1)Cl)Cl)N2CC[C@H](N3C[C@@H](C[C@H]3C2=O)N)CCc4ccccc4
ACDLabs 12.01Clc1ccc(cc1Cl)CNC(=O)C(CC(C)C)N1CCC(CCc2ccccc2)N2CC(N)CC2C1=O
CACTVS 3.385CC(C)C[CH](N1CC[CH](CCc2ccccc2)N3C[CH](N)C[CH]3C1=O)C(=O)NCc4ccc(Cl)c(Cl)c4
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NCc1ccc(c(c1)Cl)Cl)N2CCC(N3CC(CC3C2=O)N)CCc4ccccc4
CACTVS 3.385CC(C)C[C@@H](N1CC[C@@H](CCc2ccccc2)N3C[C@H](N)C[C@H]3C1=O)C(=O)NCc4ccc(Cl)c(Cl)c4
FormulaC29 H38 Cl2 N4 O2
Name(2R)-2-[(5R,6S,8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide
ChEMBL
DrugBank
ZINC
PDB chain9ava Chain I Residue 302 [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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PDB9ava Co-crystal structure of human TREX1 in complex with an inhibitor
Resolution2.3 Å
Binding residue
(original residue number in PDB)		E83 I84
Binding residue
(residue number reindexed from 1)		E71 I72
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.11.2: exodeoxyribonuclease III.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0008408 3'-5' exonuclease activity

View graph for
Molecular Function
External links
PDB RCSB:9ava, PDBe:9ava, PDBj:9ava
PDBsum9ava
PubMed
UniProtQ9NSU2|TREX1_HUMAN Three-prime repair exonuclease 1 (Gene Name=TREX1)

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