Structure of PDB 1flj Chain A Binding Site BS02

Receptor Information
>1flj Chain A (length=259) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKEWGYASHNGPEHWHELYPIAKGDNQSPIELHTKDIRHDPSLQPWSVSY
DPGSAKTILNNGKTCRVVFDDTFDRSMLRGGPLSGPYRLRQFHLHWGSSD
DHGSEHTVDGVKYAAELHLVHWNPKYNTFGEALKQPDGIAVVGIFLKIGR
EKGEFQILLDALDKIKTKGKEAPFNHFDPSCLFPACRDYWTYHGSFTTPP
CEECIVWLLLKEPMTVSSDQMAKLRSLFASAENEPPVPLVGNWRPPQPIK
GRVVRASFK
Ligand information
Ligand IDGSH
InChIInChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
InChIKeyRWSXRVCMGQZWBV-WDSKDSINSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
OpenEye OEToolkits 1.7.6C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.370N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
FormulaC10 H17 N3 O6 S
NameGLUTATHIONE
ChEMBLCHEMBL1543
DrugBankDB00143
ZINCZINC000003830891
PDB chain1flj Chain A Residue 1183 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1flj Crystal structure of S-glutathiolated carbonic anhydrase III.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S182 C183 R189
Binding residue
(residue number reindexed from 1)		S180 C181 R187
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K64 H94 H96 E106 H119 T199
Catalytic site (residue number reindexed from 1) K63 H93 H95 E105 H118 T197
Enzyme Commision number 4.2.1.1: carbonic anhydrase.
Gene Ontology
Molecular Function
GO:0004089 carbonate dehydratase activity
GO:0008270 zinc ion binding
GO:0016151 nickel cation binding
GO:0016791 phosphatase activity
GO:0016829 lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0006730 one-carbon metabolic process
GO:0006979 response to oxidative stress
GO:0009617 response to bacterium
GO:0045471 response to ethanol
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1flj, PDBe:1flj, PDBj:1flj
PDBsum1flj
PubMed11024467
UniProtP14141|CAH3_RAT Carbonic anhydrase 3 (Gene Name=Ca3)

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