Structure of PDB 8p0t Chain I Binding Site BS01

Receptor Information
>8p0t Chain I (length=229) Species: 412133 (Trichomonas vaginalis G3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIAAAIFDGGVVLGADTRATAGPIVAVKDEMKLHYISDNIWVCGAGIAAD
NDNINAVISAKLRLFQMNTGLQPRVDQCTNILASRLFQYMGYIQAALIVG
GIDFQGPQVYQVAPHGSFSKQPFIAQGSGSLAAISVLENRWHNKMNEHDC
MEMVADAIYAGITNDLGSGSHVNLCVIKRENPEDKQSKVIYTFYKDYRVP
HENDRNFRLEPQINNIDVEVIKTTERPLT
Ligand information
Ligand IDX5C
InChIInChI=1S/C45H56N6O6/c1-5-6-8-21-41(54)48-37(23-31-25-46-35-19-13-11-17-33(31)35)42(55)49-38(24-32-26-47-36-20-14-12-18-34(32)36)43(56)50-40(22-30-15-9-7-10-16-30)45(4)44(3,28-53)51-39(27-52)29(2)57-45/h7,9-20,25-27,29,37-40,46-47,51,53H,5-6,8,21-24,28H2,1-4H3,(H,48,54)(H,49,55)(H,50,56)/t29-,37+,38+,39-,40+,44-,45+/m1/s1
InChIKeyCAPIPKYPZCWPIP-WTXFIQMLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)N[C@@H](Cc5ccccc5)[C@]6([C@@](N[C@@H]([C@H](O6)C)C=O)(C)CO)C
CACTVS 3.385CCCCCC(=O)N[CH](Cc1c[nH]c2ccccc12)C(=O)N[CH](Cc3c[nH]c4ccccc34)C(=O)N[CH](Cc5ccccc5)[C]6(C)O[CH](C)[CH](N[C]6(C)CO)C=O
CACTVS 3.385CCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc5ccccc5)[C@]6(C)O[C@H](C)[C@H](N[C@]6(C)CO)C=O
OpenEye OEToolkits 2.0.7CCCCCC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(Cc3c[nH]c4c3cccc4)C(=O)NC(Cc5ccccc5)C6(C(NC(C(O6)C)C=O)(C)CO)C
FormulaC45 H56 N6 O6
NameN-[(2S)-1-[[(2S)-1-[[(1S)-1-[(2S,3R,5S,6R)-3-(hydroxymethyl)-5-methanoyl-2,3,6-trimethyl-morpholin-2-yl]-2-phenyl-ethyl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]hexanamide;
proteasome inhibitor CP-17
ChEMBL
DrugBank
ZINC
PDB chain8p0t Chain I Residue 301 [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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PDB8p0t Tv20S proteasome in the complex with marizomib
Resolution2.65 Å
Binding residue
(original residue number in PDB)
T2 I3 D17 R19 A20 T21 A22 A27 V28 E31 K33 G45 A46 G47 I48 A49 N52 Q95 G128 S129 G130 G168 S169
Binding residue
(residue number reindexed from 1)
T1 I2 D16 R18 A19 T20 A21 A26 V27 E30 K32 G44 A45 G46 I47 A48 N51 Q94 G127 S128 G129 G167 S168
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.25.1: proteasome endopeptidase complex.
External links