Structure of PDB 4o5t Chain B Binding Site BS01

Receptor Information
>4o5t Chain B (length=326) Species: 6622 (Loligo vulgaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIPVIEPLFTKMTEDIPGATGPVFDKNGDFYVVASPLSEALINANSLAEA
YSDAGEILHIDLKTGKKTVICKPEVNGYGGSPIGCQCDRDANQLFVADMR
LGLLVVQTDGTFEEIANKDSEGRCMQGCAYCAFDYEGNLWITAPAGGVAP
ADFTISLREKFGSIYCFTTDGQMIQVDTAFQCPAGIAVRHMNDGRPYQLI
VAEQPTKKLWSYDIKGPANIENKKVWGHIPGTHKGGAAGMVFDEDNNLLV
ANWGSSHIEVFGPDGGQPKMRIRCPFEKPANLHFKPQTKTIFVTEHDNNA
VWKFEWQRNGKKQYCETSKFGIFGSL
Ligand information
Ligand IDXDA
InChIInChI=1S/C20H28N3O8P/c1-23(2)19(25)16-5-3-4-6-17(16)22-20(26)30-13-14-7-9-15(10-8-14)18(24)21-11-12-31-32(27,28)29/h4,6-10,16-17H,3,5,11-13H2,1-2H3,(H,21,24)(H,22,26)(H2,27,28,29)/t16-,17+/m0/s1
InChIKeyMBWSSOJOAZHENI-DLBZAZTESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)C(=O)[CH]1CCC=C[CH]1NC(=O)OCc2ccc(cc2)C(=O)NCCO[P](O)(O)=O
OpenEye OEToolkits 1.7.6CN(C)C(=O)[C@H]1CCC=C[C@H]1NC(=O)OCc2ccc(cc2)C(=O)NCCOP(=O)(O)O
OpenEye OEToolkits 1.7.6CN(C)C(=O)C1CCC=CC1NC(=O)OCc2ccc(cc2)C(=O)NCCOP(=O)(O)O
ACDLabs 12.01O=P(O)(O)OCCNC(=O)c1ccc(cc1)COC(=O)NC2C=CCCC2C(=O)N(C)C
CACTVS 3.385CN(C)C(=O)[C@H]1CCC=C[C@H]1NC(=O)OCc2ccc(cc2)C(=O)NCCO[P](O)(O)=O
FormulaC20 H28 N3 O8 P
Name4-{[2-(phosphonooxy)ethyl]carbamoyl}benzyl [(1R,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamate
ChEMBL
DrugBank
ZINCZINC000098209607
PDB chain4o5t Chain B Residue 400 [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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PDB4o5t Impact of scaffold rigidity on the design and evolution of an artificial Diels-Alderase.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		Y134 I159 L161 Q208 K238 W257
Binding residue
(residue number reindexed from 1)		Y130 I155 L157 Q204 K234 W253
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T21 A133 A188 A242 H300
Catalytic site (residue number reindexed from 1) T20 A129 A184 A238 H296
Enzyme Commision number 3.8.2.2: diisopropyl-fluorophosphatase.
External links
PDB RCSB:4o5t, PDBe:4o5t, PDBj:4o5t
PDBsum4o5t
PubMed24847076
UniProtQ7SIG4|DFPA_LOLVU Diisopropyl-fluorophosphatase

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