Structure of PDB 9ava Chain A Binding Site BS01

Receptor Information
>9ava Chain A (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 A 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)		D18 A21 L24 A81 I84 H124 Y129 D130 L133
Binding residue
(residue number reindexed from 1)		D13 A16 L19 A69 I72 H112 Y117 D118 L121
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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