FMODB

FMODB: The database of quantum mechanical data based on the FMO method

Last updated: 2024-07-23

All entries: 37450

Number of unique PDB entries: 7783

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FMODB ID: 85RVY

Calculation Name: 6XKI-A-MD433-82ns

Preferred Name:

Target Type:

Ligand Name: (3s,6z,8e,11s,15r)-15-amino-3-[(1e,3e,5e)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11-dimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione

ligand 3-letter code: V6D

PDB ID: 6XKI

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: MD

Registration Date: 2023-09-19

Reference: Hironori Saito, Yuma Handa, Mingming Chen, Tilman Schneider-Poetsch, Yuichi Shichino, Mari Takahashi, Daniel Romo, Minoru Yoshida, Alois Frstner, Takuhiro Ito, Kaori Fukuzawa, Shintaro Iwasaki Pateamine A mediates RNA sequence-selective translation repression by anchoring eIF4A and DDX3 to GNG motifs, To be published.

DOI:


IFIE MAP

IFIE Diagram


Modeling method
Optimization AMBER14SB
Restraint OptAll(Heavy atoms were optimized with constraints.)
Protonation BaseStructure_original
Complement MOE:Structure Preparation
Water No
Procedure Manual calculation
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Manual
Number of fragment 400
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -7636954.510147
FMO2-HF: Nuclear repulsion 7467750.175285
FMO2-HF: Total energy -169204.334862
FMO2-MP2: Total energy -169682.103501


3D Structure
Snapshot
 
Ligand structure

V6D

ligand structure
Ligand Interaction
ligand interaction
Ligand binding energy (frag 399-400 : frag 1-398)
"
IFIE [kcal/mol] PIEDA [kcal/mol] Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level. ESElectro static interaction energy. EXExchange-repulsion energy. CT+mixCharge transfer and mixing terms energy. DI(MP2)Dispersion energy. q(I=>J)Charge transfer value from I to J fragments.
-296.560106-245.21655847.779881-22.499448-76.6239810.094225


Interactive mode: IFIE and PIEDA for fragment #399(:389:V6D)


Summations of interaction energy for fragment #399(:389:V6D)
IFIE [kcal/mol] PIEDA [kcal/mol] Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level. ESElectro static interaction energy. EXExchange-repulsion energy. CT+mixCharge transfer and mixing terms energy. DI(MP2)Dispersion energy. q(I=>J)Charge transfer value from I to J fragments.
-61.284-21.72931.773-16.99-54.339-0.072
Interaction energy analysis for fragmet #399(:389:V6D)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : -0.096 / q_NPA : -0.030
Distance from base fragment(s) [Å]
Dist
Interaction energy by IFIE and PIEDA
[kcal/mol]
| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >
Fragment charge [e]
FCHARGE q_Mulliken
q_NPA q(I=>J)
Residue
Res #    RES   
Sort
Graph Options
X Axis Label
Y Axis Max Y Axis Min
Display   
frag_NumFragment number. ChainChain species. Res #Residue number. RES3-letter code of amino acid residue, ligand and solvent molecule. FCHARGEFormal charge [e]. q_MullikenFragment charge evaluated by Mulliken charge [e]. q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. DISTDistance from Ligand [Å]. TotalIFIE at MP2 level [kcal/mol]. ESElectro static interaction energy by PIEDA [kcal/mol]. EXExchange-repulsion energy by PIEDA [kcal/mol]. CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. DI(MP2)Dispersion energy by PIEDA [kcal/mol]. q(I=>J)Charge transfer value from I to J fragmens [e].
131131PRO00.0360.0063.240-0.7900.0240.060-0.173-0.7010.000
132132GLY00.0420.0342.442-2.3480.3074.422-3.343-3.734-0.003
133133ARG10.8170.8762.544-0.551-1.7471.1542.327-2.285-0.018
134134VAL00.0350.0085.067-0.466-0.310-0.001-0.011-0.1440.000
135135PHE00.0350.0112.595-12.260-4.8657.296-3.655-11.0360.014
136136ASP-1-0.765-0.8372.491-7.355-4.1521.363-1.852-2.714-0.003
137137MET0-0.040-0.0113.1101.0730.7350.0560.692-0.4100.000
139139ASN0-0.107-0.0622.712-0.6310.6041.175-0.575-1.834-0.003
140140ARG10.7640.8634.7401.5181.648-0.001-0.008-0.1210.000
167167GLN0-0.011-0.0032.511-9.930-4.5385.531-2.959-7.9640.004
168168ILE00.009-0.0023.502-1.997-1.6870.0800.745-1.136-0.001
170170ASP-1-0.849-0.9142.544-11.283-6.1371.377-2.990-3.533-0.036
171171ILE0-0.072-0.0423.470-0.3260.7140.232-0.175-1.0960.000
391385A-1-0.460-0.5722.705-3.536-1.2810.644-0.982-1.917-0.006
392385A0-0.303-0.2873.328-2.450-0.8850.111-0.670-1.007-0.006
393386G-1-0.568-0.6712.647-1.014-0.0010.515-0.422-1.1060.003
394386G0-0.358-0.3112.928-8.759-0.4267.753-2.872-13.214-0.017
398388G0-0.317-0.2673.916-1.472-1.0250.006-0.067-0.3870.000
11GLU0-0.119-0.07233.5620.0040.0040.0000.0000.0000.000
22ILE00.0690.03335.2670.0000.0000.0000.0000.0000.000
33VAL0-0.003-0.00435.602-0.001-0.0010.0000.0000.0000.000
44ASP-1-0.838-0.91335.636-0.006-0.0060.0000.0000.0000.000
55SER00.0720.02937.438-0.003-0.0030.0000.0000.0000.000
66PHE00.000-0.01631.1890.0010.0010.0000.0000.0000.000
77ASP-1-0.917-0.95935.445-0.011-0.0110.0000.0000.0000.000
88ASP-1-0.880-0.93038.747-0.005-0.0050.0000.0000.0000.000
99MET0-0.178-0.09131.9570.0010.0010.0000.0000.0000.000
1010ASN0-0.052-0.01335.4400.0010.0010.0000.0000.0000.000
1111LEU0-0.013-0.00330.8220.0000.0000.0000.0000.0000.000
1212SER00.0440.02132.6040.0000.0000.0000.0000.0000.000
1313GLU-1-0.845-0.93434.521-0.019-0.0190.0000.0000.0000.000
1414SER0-0.076-0.04233.535-0.001-0.0010.0000.0000.0000.000
1515LEU00.0360.02428.788-0.003-0.0030.0000.0000.0000.000
1616LEU00.0080.00832.346-0.001-0.0010.0000.0000.0000.000
1717ARG10.9150.94835.1010.0260.0260.0000.0000.0000.000
1818GLY00.0440.03232.457-0.001-0.0010.0000.0000.0000.000
1919ILE0-0.011-0.01430.708-0.002-0.0020.0000.0000.0000.000
2020TYR0-0.025-0.02532.8030.0000.0000.0000.0000.0000.000
2121ALA0-0.027-0.01734.9290.0000.0000.0000.0000.0000.000
2222TYR0-0.042-0.01226.891-0.002-0.0020.0000.0000.0000.000
2323GLY0-0.0190.00432.895-0.001-0.0010.0000.0000.0000.000
2424PHE0-0.075-0.04328.4900.0000.0000.0000.0000.0000.000
2525GLU-1-0.865-0.92333.223-0.016-0.0160.0000.0000.0000.000
2626LYS10.8310.90333.7130.0090.0090.0000.0000.0000.000
2727PRO0-0.030-0.00332.1400.0000.0000.0000.0000.0000.000
2828SER00.0510.03130.7450.0020.0020.0000.0000.0000.000
2929ALA00.0360.00332.3050.0010.0010.0000.0000.0000.000
3030ILE0-0.0130.00026.6400.0020.0020.0000.0000.0000.000
3131GLN00.021-0.01126.9810.0040.0040.0000.0000.0000.000
3232GLN0-0.034-0.02629.6540.0020.0020.0000.0000.0000.000
3333ARG10.9370.96931.122-0.018-0.0180.0000.0000.0000.000
3434ALA00.0010.00626.1850.0030.0030.0000.0000.0000.000
3535ILE00.0630.03526.8430.0010.0010.0000.0000.0000.000
3636LEU00.0480.02427.8390.0010.0010.0000.0000.0000.000
3737PRO0-0.031-0.02226.7410.0010.0010.0000.0000.0000.000
3838CYS0-0.019-0.01323.8420.0030.0030.0000.0000.0000.000
3939ILE00.0090.01124.682-0.001-0.0010.0000.0000.0000.000
4040LYS10.9120.96727.308-0.015-0.0150.0000.0000.0000.000
4141GLY00.0720.04723.5490.0020.0020.0000.0000.0000.000
4242TYR0-0.045-0.02522.5900.0040.0040.0000.0000.0000.000
4343ASP-1-0.714-0.82618.2540.0480.0480.0000.0000.0000.000
4444VAL0-0.029-0.02020.136-0.001-0.0010.0000.0000.0000.000
4545ILE00.0000.00919.4530.0030.0030.0000.0000.0000.000
4646ALA00.0220.00121.742-0.003-0.0030.0000.0000.0000.000
4747GLN0-0.003-0.00422.9590.0010.0010.0000.0000.0000.000
4848ALA0-0.007-0.00624.101-0.003-0.0030.0000.0000.0000.000
4949GLN00.0270.00324.533-0.003-0.0030.0000.0000.0000.000
5050SER00.0140.01125.817-0.004-0.0040.0000.0000.0000.000
5151GLY00.0500.02626.6150.0010.0010.0000.0000.0000.000
5252THR0-0.034-0.02227.3020.0000.0000.0000.0000.0000.000
5353GLY00.0420.03026.2860.0000.0000.0000.0000.0000.000
5454LYS10.8070.89118.9900.0180.0180.0000.0000.0000.000
5555THR00.027-0.00219.818-0.001-0.0010.0000.0000.0000.000
5656ALA00.0590.03121.741-0.001-0.0010.0000.0000.0000.000
5757THR0-0.007-0.00924.0860.0030.0030.0000.0000.0000.000
5858PHE00.0340.02417.9390.0030.0030.0000.0000.0000.000
5959ALA00.0070.01422.068-0.001-0.0010.0000.0000.0000.000
6060ILE00.0160.00823.117-0.001-0.0010.0000.0000.0000.000
6161SER0-0.028-0.03523.0820.0030.0030.0000.0000.0000.000
6262ILE0-0.022-0.01018.5960.0030.0030.0000.0000.0000.000
6363LEU00.000-0.01022.8650.0000.0000.0000.0000.0000.000
6464GLN00.0270.02425.793-0.003-0.0030.0000.0000.0000.000
6565GLN0-0.096-0.06124.0640.0040.0040.0000.0000.0000.000
6666ILE0-0.093-0.03321.716-0.001-0.0010.0000.0000.0000.000
6767GLU-1-0.905-0.94225.556-0.025-0.0250.0000.0000.0000.000
6868LEU00.019-0.01026.655-0.006-0.0060.0000.0000.0000.000
6969ASP-1-0.907-0.95228.427-0.044-0.0440.0000.0000.0000.000
7070LEU0-0.090-0.02722.856-0.003-0.0030.0000.0000.0000.000
7171LYS10.9530.97424.1360.0680.0680.0000.0000.0000.000
7272ALA0-0.020-0.02419.518-0.009-0.0090.0000.0000.0000.000
7373THR00.0070.00315.790-0.001-0.0010.0000.0000.0000.000
7474GLN0-0.051-0.03718.0430.0130.0130.0000.0000.0000.000
7575ALA0-0.013-0.00317.6140.0150.0150.0000.0000.0000.000
7676LEU0-0.0180.00010.037-0.021-0.0210.0000.0000.0000.000
7777VAL0-0.0020.00513.7670.0200.0200.0000.0000.0000.000
7878LEU0-0.016-0.0097.106-0.011-0.0110.0000.0000.0000.000
7979ALA00.0280.00810.0890.0030.0030.0000.0000.0000.000
8080PRO00.0400.0148.945-0.037-0.0370.0000.0000.0000.000
8181THR0-0.005-0.0158.784-0.117-0.1170.0000.0000.0000.000
8282ARG10.8870.9137.6680.8680.8680.0000.0000.0000.000
8383GLU-1-0.774-0.85911.651-0.249-0.2490.0000.0000.0000.000
8484LEU00.0180.01313.8330.0230.0230.0000.0000.0000.000
8585ALA00.0200.00711.7950.0230.0230.0000.0000.0000.000
8686GLN0-0.030-0.03313.9670.0220.0220.0000.0000.0000.000
8787GLN00.0150.02816.7880.0180.0180.0000.0000.0000.000
8888ILE00.0230.01515.3100.0100.0100.0000.0000.0000.000
8989GLN00.0250.00117.3920.0090.0090.0000.0000.0000.000
9090LYS10.8280.90119.1380.1410.1410.0000.0000.0000.000
9191VAL00.0070.01222.0880.0060.0060.0000.0000.0000.000
9292VAL00.001-0.00819.7430.0060.0060.0000.0000.0000.000
9393MET0-0.027-0.00522.5860.0010.0010.0000.0000.0000.000
9494ALA00.0090.01324.8840.0040.0040.0000.0000.0000.000
9595LEU0-0.025-0.01325.8180.0040.0040.0000.0000.0000.000
9696GLY00.004-0.00126.9590.0040.0040.0000.0000.0000.000
9797ASP-1-0.935-0.96228.060-0.063-0.0630.0000.0000.0000.000
9898TYR0-0.030-0.00530.5210.0030.0030.0000.0000.0000.000
9999MET0-0.058-0.03929.5120.0010.0010.0000.0000.0000.000
100100GLY00.0200.03130.3950.0010.0010.0000.0000.0000.000
101101ALA0-0.053-0.01725.695-0.004-0.0040.0000.0000.0000.000
102102SER00.0020.00423.276-0.005-0.0050.0000.0000.0000.000
103103CYS0-0.051-0.04418.783-0.001-0.0010.0000.0000.0000.000
104104HIS0-0.020-0.02414.1200.0240.0240.0000.0000.0000.000
105105ALA00.0080.00214.1460.0090.0090.0000.0000.0000.000
106106CYS0-0.047-0.0019.451-0.019-0.0190.0000.0000.0000.000
107107ILE00.0150.0049.4170.0250.0250.0000.0000.0000.000
108108GLY00.0180.0237.835-0.001-0.0010.0000.0000.0000.000
109109GLY00.0170.0068.4170.0310.0310.0000.0000.0000.000
110110THR0-0.032-0.02310.8740.0690.0690.0000.0000.0000.000
111111ASN00.008-0.00311.444-0.071-0.0710.0000.0000.0000.000
112112VAL00.1000.0448.3980.0290.0290.0000.0000.0000.000
113113ARG10.8350.90511.6130.3920.3920.0000.0000.0000.000
114114ALA0-0.020-0.00814.4980.0330.0330.0000.0000.0000.000
115115GLU-1-0.759-0.86210.799-0.375-0.3750.0000.0000.0000.000
116116VAL00.0030.00012.5810.0290.0290.0000.0000.0000.000
117117GLN0-0.011-0.01714.9460.0350.0350.0000.0000.0000.000
118118LYS10.9460.98617.2810.2140.2140.0000.0000.0000.000
119119LEU0-0.007-0.00711.3630.0090.0090.0000.0000.0000.000
120120GLN0-0.024-0.01313.715-0.015-0.0150.0000.0000.0000.000
121121MET0-0.076-0.04016.3930.0260.0260.0000.0000.0000.000
122122GLU-1-0.908-0.95419.849-0.113-0.1130.0000.0000.0000.000
123123ALA0-0.083-0.01919.6340.0130.0130.0000.0000.0000.000
124124PRO00.0100.02617.7400.0140.0140.0000.0000.0000.000
125125HIS00.1030.05219.396-0.011-0.0110.0000.0000.0000.000
126126ILE0-0.013-0.00618.0650.0090.0090.0000.0000.0000.000
127127ILE00.0070.00812.579-0.018-0.0180.0000.0000.0000.000
128128VAL00.0100.00113.4270.0250.0250.0000.0000.0000.000
129129GLY00.033-0.00210.093-0.041-0.0410.0000.0000.0000.000
130130THR0-0.022-0.0206.2420.0920.0920.0000.0000.0000.000
138138LEU00.0150.0176.0370.1310.1310.0000.0000.0000.000
141141ARG10.8950.9426.3080.4880.4880.0000.0000.0000.000
142142TYR0-0.001-0.0018.8050.0730.0730.0000.0000.0000.000
143143LEU00.0660.0419.6810.0700.0700.0000.0000.0000.000
144144SER0-0.027-0.01910.3930.0020.0020.0000.0000.0000.000
145145PRO00.0700.01910.8150.0070.0070.0000.0000.0000.000
146146LYS10.8770.93413.0450.0220.0220.0000.0000.0000.000
147147TYR00.0300.01416.4590.0120.0120.0000.0000.0000.000
148148ILE0-0.0300.01013.3620.0010.0010.0000.0000.0000.000
149149LYS10.9610.98817.2040.0250.0250.0000.0000.0000.000
150150MET0-0.0310.00617.4770.0080.0080.0000.0000.0000.000
151151PHE00.020-0.0048.567-0.020-0.0200.0000.0000.0000.000
152152VAL00.0060.00214.5180.0110.0110.0000.0000.0000.000
153153LEU00.0070.00310.4010.0070.0070.0000.0000.0000.000
154154ASP-1-0.782-0.88913.652-0.027-0.0270.0000.0000.0000.000
155155GLU-1-0.834-0.91513.718-0.011-0.0110.0000.0000.0000.000
156156ALA0-0.004-0.00814.1190.0210.0210.0000.0000.0000.000
157157ASP-1-0.787-0.84614.1660.0730.0730.0000.0000.0000.000
158158GLU-1-0.877-0.93311.3420.0400.0400.0000.0000.0000.000
159159MET0-0.060-0.0067.4980.0440.0440.0000.0000.0000.000
160160LEU0-0.007-0.01210.0260.1020.1020.0000.0000.0000.000
161161SER00.0140.00311.359-0.027-0.0270.0000.0000.0000.000
162162ARG10.7830.83810.440-0.082-0.0820.0000.0000.0000.000
163163GLY00.0610.0387.8410.0120.0120.0000.0000.0000.000
164164PHE0-0.021-0.0035.3610.4750.4750.0000.0000.0000.000
165165LYS10.7960.9036.9410.0840.0840.0000.0000.0000.000
166166ASP-1-0.835-0.9114.914-0.051-0.0510.0000.0000.0000.000
169169TYR00.0250.0116.312-0.243-0.2430.0000.0000.0000.000
172172PHE0-0.030-0.0235.5080.2340.2340.0000.0000.0000.000
173173GLN0-0.029-0.0207.5260.2680.2680.0000.0000.0000.000
174174LYS10.8630.9606.117-0.193-0.1930.0000.0000.0000.000
175175LEU0-0.035-0.0118.982-0.046-0.0460.0000.0000.0000.000
176176ASN00.0160.00911.6790.0560.0560.0000.0000.0000.000
177177SER00.0620.04315.003-0.018-0.0180.0000.0000.0000.000
178178ASN0-0.062-0.04016.261-0.001-0.0010.0000.0000.0000.000
179179THR0-0.072-0.04413.882-0.016-0.0160.0000.0000.0000.000
180180GLN0-0.046-0.02516.4490.0010.0010.0000.0000.0000.000
181181VAL0-0.004-0.00913.692-0.005-0.0050.0000.0000.0000.000
182182VAL0-0.025-0.01216.184-0.001-0.0010.0000.0000.0000.000
183183LEU00.0160.00714.9800.0040.0040.0000.0000.0000.000
184184LEU0-0.010-0.00817.639-0.008-0.0080.0000.0000.0000.000
185185SER0-0.023-0.03818.048-0.003-0.0030.0000.0000.0000.000
186186ALA00.0500.04220.1780.0010.0010.0000.0000.0000.000
187187THR0-0.014-0.01119.754-0.003-0.0030.0000.0000.0000.000
188188MET0-0.017-0.02218.2330.0080.0080.0000.0000.0000.000
189189PRO00.0620.03518.795-0.002-0.0020.0000.0000.0000.000
190190SER00.0150.00420.8290.0030.0030.0000.0000.0000.000
191191ASP-1-0.859-0.93317.5830.0830.0830.0000.0000.0000.000
192192VAL0-0.0060.00415.6960.0070.0070.0000.0000.0000.000
193193LEU0-0.007-0.00617.436-0.001-0.0010.0000.0000.0000.000
194194GLU-1-0.845-0.89919.0160.0630.0630.0000.0000.0000.000
195195VAL0-0.054-0.03012.470-0.004-0.0040.0000.0000.0000.000
196196THR00.001-0.03014.640-0.008-0.0080.0000.0000.0000.000
197197LYS10.7860.88916.095-0.070-0.0700.0000.0000.0000.000
198198LYS10.8970.94913.585-0.082-0.0820.0000.0000.0000.000
199199PHE0-0.023-0.00511.499-0.001-0.0010.0000.0000.0000.000
200200MET0-0.0160.01815.1930.0040.0040.0000.0000.0000.000
201201ARG10.8360.88717.188-0.046-0.0460.0000.0000.0000.000
202202ASP-1-0.981-0.98620.5070.0460.0460.0000.0000.0000.000
203203PRO0-0.0290.01019.737-0.004-0.0040.0000.0000.0000.000
204204ILE00.015-0.00122.369-0.001-0.0010.0000.0000.0000.000
205205ARG10.9620.97622.212-0.051-0.0510.0000.0000.0000.000
206206ILE0-0.067-0.02825.703-0.003-0.0030.0000.0000.0000.000
207207LEU00.002-0.00124.3880.0000.0000.0000.0000.0000.000
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