Structure of PDB 1gvv Chain A Binding Site BS01

Receptor Information
>1gvv Chain A (length=328) Species: 5116 (Cryphonectria parasitica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTA
SEVQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVT
GQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASL
DSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGY
AVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYV
FPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGI
NIFGDVALKAAFVVFNGATTPTLGFASK
Ligand information
Ligand ID0GM
InChIInChI=1S/C51H61N5O6/c1-32(2)24-44-46(57)29-48(59)54-45(25-33(3)4)50(61)53-31-35-13-9-12-34(26-35)30-52-47(58)23-22-43(51(62)56-44)55-49(60)40(27-38-18-10-16-36-14-5-7-20-41(36)38)28-39-19-11-17-37-15-6-8-21-42(37)39/h5-21,26,32-33,40,43-46,57H,22-25,27-31H2,1-4H3,(H,52,58)(H,53,61)(H,54,59)(H,55,60)(H,56,62)/t43-,44-,45-,46-/m0/s1
InChIKeyKFCMUWOMPCWWCH-AXYJRABVSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C6NC(C(O)CC(=O)NC(C(=O)NCc1cccc(c1)CNC(=O)CCC6NC(=O)C(Cc3c2ccccc2ccc3)Cc5c4ccccc4ccc5)CC(C)C)CC(C)C
OpenEye OEToolkits 1.7.0CC(C)CC1C(CC(=O)NC(C(=O)NCc2cccc(c2)CNC(=O)CCC(C(=O)N1)NC(=O)C(Cc3cccc4c3cccc4)Cc5cccc6c5cccc6)CC(C)C)O
CACTVS 3.370CC(C)C[CH]1NC(=O)[CH](CCC(=O)NCc2cccc(CNC(=O)[CH](CC(C)C)NC(=O)C[CH]1O)c2)NC(=O)C(Cc3cccc4ccccc34)Cc5cccc6ccccc56
OpenEye OEToolkits 1.7.0CC(C)C[C@H]1[C@H](CC(=O)N[C@H](C(=O)NCc2cccc(c2)CNC(=O)CC[C@@H](C(=O)N1)NC(=O)C(Cc3cccc4c3cccc4)Cc5cccc6c5cccc6)CC(C)C)O
CACTVS 3.370CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)NCc2cccc(CNC(=O)[C@H](CC(C)C)NC(=O)C[C@@H]1O)c2)NC(=O)C(Cc3cccc4ccccc34)Cc5cccc6ccccc56
FormulaC51 H61 N5 O6
NameN-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetraazabicyclo[17.3.1]tricosa-1(23),19,21-trien-13-yl]-3-(naphthalen-1-yl)-2-(naphthalen-1-ylmethyl)propanamide;
CP-129,541
ChEMBL
DrugBank
ZINCZINC000098207809
PDB chain1gvv Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1gvv Five Atomic Resolution Structures of Endothiapepsin Inhibitor Complexes: Implications for the Aspartic Proteinase Mechanism
Resolution1.05 Å
Binding residue
(original residue number in PDB)
D35 G37 I77 S78 Y79 G80 D81 D219 G221 T222 I304
Binding residue
(residue number reindexed from 1)
D35 G37 I75 S76 Y77 G78 D79 D217 G219 T220 I302
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D35 S38 D40 W42 G80 T220 T223
Catalytic site (residue number reindexed from 1) D35 S38 D40 W42 G78 T218 T221
Enzyme Commision number 3.4.23.22: endothiapepsin.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function

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Biological Process
External links
PDB RCSB:1gvv, PDBe:1gvv, PDBj:1gvv
PDBsum1gvv
PubMed12083527
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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