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: 72QVK

Calculation Name: 6XKI-A-MD433-91ns

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 -7591894.666738
FMO2-HF: Nuclear repulsion 7422690.905114
FMO2-HF: Total energy -169203.761625
FMO2-MP2: Total energy -169681.325962


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.
-305.364260-252.90821840.509138-22.256665-70.7085160.084826


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.
-60.123-22.68633.958-17.773-53.625-0.079
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 : -0.108 / q_NPA : -0.032
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].
131131PRO00.011-0.0033.217-1.113-0.1190.575-0.293-1.2750.001
132132GLY00.0280.0272.358-2.4110.0044.438-2.712-4.141-0.008
133133ARG10.8450.8772.483-2.724-1.9371.2810.410-2.478-0.020
134134VAL00.0400.0215.131-0.495-0.333-0.001-0.013-0.1480.000
135135PHE00.0460.0102.383-11.863-4.6769.678-3.988-12.8780.014
136136ASP-1-0.877-0.9092.374-9.806-6.2922.371-2.429-3.456-0.013
137137MET0-0.025-0.0273.1581.9461.3900.0650.946-0.4550.000
139139ASN0-0.076-0.0402.9730.2101.1920.110-0.269-0.823-0.001
140140ARG10.8930.9565.1421.4801.529-0.001-0.003-0.0450.000
167167GLN0-0.0030.0022.787-7.457-3.4745.526-2.587-6.923-0.002
168168ILE00.011-0.0043.458-2.283-1.6440.0800.271-0.990-0.002
170170ASP-1-0.837-0.9122.666-8.019-4.4471.821-2.301-3.092-0.023
171171ILE0-0.065-0.0432.842-0.8010.4580.205-0.219-1.2460.000
172172PHE0-0.014-0.0134.9190.3180.349-0.001-0.003-0.0260.000
391385G0-0.335-0.2921.973-2.466-1.4842.064-0.908-2.138-0.009
392385G-1-0.466-0.5852.452-3.267-1.2740.421-0.858-1.557-0.006
393386A0-0.348-0.2952.866-8.687-0.3774.779-2.370-10.720-0.015
394386A-1-0.602-0.6922.926-1.706-0.5720.547-0.447-1.2340.005
11GLU0-0.060-0.04340.237-0.003-0.0030.0000.0000.0000.000
22ILE0-0.020-0.01139.5170.0000.0000.0000.0000.0000.000
33VAL00.0450.02136.6420.0010.0010.0000.0000.0000.000
44ASP-1-0.920-0.95437.311-0.038-0.0380.0000.0000.0000.000
55SER00.0720.02638.445-0.004-0.0040.0000.0000.0000.000
66PHE00.018-0.02131.5880.0010.0010.0000.0000.0000.000
77ASP-1-0.929-0.95935.954-0.045-0.0450.0000.0000.0000.000
88ASP-1-0.857-0.91938.793-0.033-0.0330.0000.0000.0000.000
99MET0-0.192-0.09232.1030.0010.0010.0000.0000.0000.000
1010ASN0-0.044-0.01333.926-0.001-0.0010.0000.0000.0000.000
1111LEU0-0.021-0.00730.841-0.002-0.0020.0000.0000.0000.000
1212SER00.0380.01232.8050.0040.0040.0000.0000.0000.000
1313GLU-1-0.870-0.93534.668-0.061-0.0610.0000.0000.0000.000
1414SER0-0.059-0.03833.912-0.004-0.0040.0000.0000.0000.000
1515LEU00.0300.02128.539-0.006-0.0060.0000.0000.0000.000
1616LEU00.0150.00231.976-0.004-0.0040.0000.0000.0000.000
1717ARG10.8960.95534.7670.0800.0800.0000.0000.0000.000
1818GLY00.0490.02431.563-0.001-0.0010.0000.0000.0000.000
1919ILE0-0.026-0.01530.428-0.003-0.0030.0000.0000.0000.000
2020TYR0-0.005-0.00832.4950.0000.0000.0000.0000.0000.000
2121ALA0-0.0280.00034.4090.0010.0010.0000.0000.0000.000
2222TYR0-0.047-0.03027.063-0.004-0.0040.0000.0000.0000.000
2323GLY0-0.0120.00432.444-0.001-0.0010.0000.0000.0000.000
2424PHE0-0.042-0.01428.4320.0010.0010.0000.0000.0000.000
2525GLU-1-0.940-0.98534.463-0.056-0.0560.0000.0000.0000.000
2626LYS10.9640.97536.3400.0460.0460.0000.0000.0000.000
2727PRO0-0.0440.01032.953-0.003-0.0030.0000.0000.0000.000
2828SER00.0370.01231.7580.0030.0030.0000.0000.0000.000
2929ALA00.0360.00233.3500.0020.0020.0000.0000.0000.000
3030ILE0-0.007-0.01626.8940.0030.0030.0000.0000.0000.000
3131GLN00.0310.00928.4550.0040.0040.0000.0000.0000.000
3232GLN00.0100.01629.9100.0000.0000.0000.0000.0000.000
3333ARG10.8790.93629.5340.0310.0310.0000.0000.0000.000
3434ALA00.0260.01425.4830.0030.0030.0000.0000.0000.000
3535ILE00.0500.01726.8720.0020.0020.0000.0000.0000.000
3636LEU00.0250.02228.1220.0010.0010.0000.0000.0000.000
3737PRO0-0.057-0.03027.7150.0020.0020.0000.0000.0000.000
3838CYS00.0310.02023.1450.0010.0010.0000.0000.0000.000
3939ILE00.0400.03224.782-0.002-0.0020.0000.0000.0000.000
4040LYS10.8960.94327.0830.0210.0210.0000.0000.0000.000
4141GLY00.0420.03824.4370.0060.0060.0000.0000.0000.000
4242TYR0-0.052-0.01323.5850.0060.0060.0000.0000.0000.000
4343ASP-1-0.698-0.82120.0700.0000.0000.0000.0000.0000.000
4444VAL0-0.051-0.02621.0010.0040.0040.0000.0000.0000.000
4545ILE00.0080.01220.135-0.004-0.0040.0000.0000.0000.000
4646ALA00.023-0.01821.9690.0030.0030.0000.0000.0000.000
4747GLN0-0.006-0.00322.747-0.002-0.0020.0000.0000.0000.000
4848ALA0-0.026-0.00723.7810.0000.0000.0000.0000.0000.000
4949GLN00.0500.02024.275-0.009-0.0090.0000.0000.0000.000
5050SER00.0210.01925.265-0.006-0.0060.0000.0000.0000.000
5151GLY00.0300.02026.5780.0060.0060.0000.0000.0000.000
5252THR0-0.055-0.05027.7530.0040.0040.0000.0000.0000.000
5353GLY00.0290.02826.7800.0030.0030.0000.0000.0000.000
5454LYS10.8060.89219.1530.1310.1310.0000.0000.0000.000
5555THR00.0300.00219.966-0.003-0.0030.0000.0000.0000.000
5656ALA00.0310.01221.750-0.003-0.0030.0000.0000.0000.000
5757THR0-0.007-0.00523.6860.0060.0060.0000.0000.0000.000
5858PHE00.0470.02618.0280.0070.0070.0000.0000.0000.000
5959ALA0-0.0010.01021.820-0.001-0.0010.0000.0000.0000.000
6060ILE00.0210.01022.7390.0010.0010.0000.0000.0000.000
6161SER0-0.013-0.03523.5690.0080.0080.0000.0000.0000.000
6262ILE0-0.012-0.00518.4610.0050.0050.0000.0000.0000.000
6363LEU0-0.011-0.01022.9190.0030.0030.0000.0000.0000.000
6464GLN00.0380.02825.613-0.001-0.0010.0000.0000.0000.000
6565GLN0-0.073-0.04322.9330.0030.0030.0000.0000.0000.000
6666ILE0-0.091-0.03821.8290.0010.0010.0000.0000.0000.000
6767GLU-1-0.931-0.96125.515-0.066-0.0660.0000.0000.0000.000
6868LEU00.0260.00126.099-0.012-0.0120.0000.0000.0000.000
6969ASP-1-0.856-0.92026.862-0.102-0.1020.0000.0000.0000.000
7070LEU0-0.141-0.06122.663-0.001-0.0010.0000.0000.0000.000
7171LYS10.9890.99021.4120.1390.1390.0000.0000.0000.000
7272ALA0-0.028-0.00817.864-0.026-0.0260.0000.0000.0000.000
7373THR00.004-0.00815.6400.0040.0040.0000.0000.0000.000
7474GLN0-0.010-0.00317.5990.0330.0330.0000.0000.0000.000
7575ALA0-0.012-0.00616.7970.0240.0240.0000.0000.0000.000
7676LEU0-0.0120.0029.305-0.034-0.0340.0000.0000.0000.000
7777VAL00.0070.00113.3810.0390.0390.0000.0000.0000.000
7878LEU0-0.003-0.0047.007-0.043-0.0430.0000.0000.0000.000
7979ALA00.0130.0039.8020.0330.0330.0000.0000.0000.000
8080PRO00.0440.0148.725-0.083-0.0830.0000.0000.0000.000
8181THR00.0180.0058.893-0.121-0.1210.0000.0000.0000.000
8282ARG10.8720.9048.1091.0791.0790.0000.0000.0000.000
8383GLU-1-0.771-0.87111.664-0.409-0.4090.0000.0000.0000.000
8484LEU0-0.0110.00213.8580.0430.0430.0000.0000.0000.000
8585ALA00.0100.00712.3430.0350.0350.0000.0000.0000.000
8686GLN00.0350.00714.4790.0400.0400.0000.0000.0000.000
8787GLN0-0.034-0.00517.3540.0240.0240.0000.0000.0000.000
8888ILE00.0240.00515.2830.0230.0230.0000.0000.0000.000
8989GLN00.0300.00518.2730.0130.0130.0000.0000.0000.000
9090LYS10.9170.94919.9280.2580.2580.0000.0000.0000.000
9191VAL0-0.0030.02522.5580.0150.0150.0000.0000.0000.000
9292VAL00.010-0.01219.6430.0130.0130.0000.0000.0000.000
9393MET0-0.0050.01622.3070.0060.0060.0000.0000.0000.000
9494ALA0-0.0080.01624.9450.0080.0080.0000.0000.0000.000
9595LEU0-0.047-0.02825.5370.0110.0110.0000.0000.0000.000
9696GLY00.0170.00026.4640.0090.0090.0000.0000.0000.000
9797ASP-1-0.953-0.95927.435-0.127-0.1270.0000.0000.0000.000
9898TYR00.000-0.02329.9120.0040.0040.0000.0000.0000.000
9999MET0-0.051-0.02529.2640.0040.0040.0000.0000.0000.000
100100GLY00.0100.02329.3030.0030.0030.0000.0000.0000.000
101101ALA0-0.058-0.02425.065-0.006-0.0060.0000.0000.0000.000
102102SER0-0.046-0.05522.067-0.008-0.0080.0000.0000.0000.000
103103CYS0-0.066-0.04618.285-0.002-0.0020.0000.0000.0000.000
104104HIS00.010-0.00813.8440.0480.0480.0000.0000.0000.000
105105ALA00.0200.01314.581-0.010-0.0100.0000.0000.0000.000
106106CYS0-0.107-0.03210.397-0.083-0.0830.0000.0000.0000.000
107107ILE00.0100.0009.416-0.036-0.0360.0000.0000.0000.000
108108GLY00.0130.0127.839-0.031-0.0310.0000.0000.0000.000
109109GLY00.0250.0068.4700.1000.1000.0000.0000.0000.000
110110THR0-0.0270.00111.1000.0770.0770.0000.0000.0000.000
111111ASN00.0310.00111.592-0.121-0.1210.0000.0000.0000.000
112112VAL00.1120.0586.7720.0850.0850.0000.0000.0000.000
113113ARG10.9500.97310.2250.4640.4640.0000.0000.0000.000
114114ALA0-0.018-0.02212.5620.0530.0530.0000.0000.0000.000
115115GLU-1-0.793-0.87610.345-0.718-0.7180.0000.0000.0000.000
116116VAL00.0210.0089.7810.0350.0350.0000.0000.0000.000
117117GLN0-0.032-0.00212.6590.0630.0630.0000.0000.0000.000
118118LYS10.9230.95516.0330.4950.4950.0000.0000.0000.000
119119LEU00.0570.02311.8370.0330.0330.0000.0000.0000.000
120120GLN0-0.060-0.02215.8510.0230.0230.0000.0000.0000.000
121121MET0-0.090-0.04217.4740.0430.0430.0000.0000.0000.000
122122GLU-1-0.889-0.92718.963-0.234-0.2340.0000.0000.0000.000
123123ALA0-0.061-0.01818.7200.0220.0220.0000.0000.0000.000
124124PRO00.0340.03817.0110.0210.0210.0000.0000.0000.000
125125HIS00.0760.03618.704-0.023-0.0230.0000.0000.0000.000
126126ILE0-0.046-0.02817.2290.0130.0130.0000.0000.0000.000
127127ILE00.0160.00511.659-0.035-0.0350.0000.0000.0000.000
128128VAL00.0090.01113.3840.0350.0350.0000.0000.0000.000
129129GLY00.0230.00210.201-0.051-0.0510.0000.0000.0000.000
130130THR0-0.012-0.0156.2740.1480.1480.0000.0000.0000.000
138138LEU0-0.0140.0046.1500.3390.3390.0000.0000.0000.000
141141ARG10.8660.9327.2230.2890.2890.0000.0000.0000.000
142142TYR00.0360.0209.6880.0990.0990.0000.0000.0000.000
143143LEU00.0220.03710.0950.0670.0670.0000.0000.0000.000
144144SER00.016-0.01311.0650.0050.0050.0000.0000.0000.000
145145PRO00.0320.00711.7610.0020.0020.0000.0000.0000.000
146146LYS10.8920.96014.3700.0020.0020.0000.0000.0000.000
147147TYR0-0.010-0.02717.4530.0070.0070.0000.0000.0000.000
148148ILE0-0.0160.01812.719-0.008-0.0080.0000.0000.0000.000
149149LYS10.8910.96416.9060.1030.1030.0000.0000.0000.000
150150MET0-0.008-0.00117.7670.0130.0130.0000.0000.0000.000
151151PHE0-0.004-0.0058.794-0.029-0.0290.0000.0000.0000.000
152152VAL00.009-0.00313.9170.0260.0260.0000.0000.0000.000
153153LEU00.0070.00710.348-0.019-0.0190.0000.0000.0000.000
154154ASP-1-0.782-0.89813.674-0.132-0.1320.0000.0000.0000.000
155155GLU-1-0.837-0.91114.122-0.164-0.1640.0000.0000.0000.000
156156ALA0-0.016-0.01513.6560.0050.0050.0000.0000.0000.000
157157ASP-1-0.757-0.82713.892-0.043-0.0430.0000.0000.0000.000
158158GLU-1-0.887-0.93611.830-0.118-0.1180.0000.0000.0000.000
159159MET0-0.057-0.0157.5290.0100.0100.0000.0000.0000.000
160160LEU0-0.038-0.0239.8290.1040.1040.0000.0000.0000.000
161161SER00.0100.00911.1720.0090.0090.0000.0000.0000.000
162162ARG10.7950.86410.365-0.059-0.0590.0000.0000.0000.000
163163GLY00.0540.0527.9550.0880.0880.0000.0000.0000.000
164164PHE00.012-0.0055.2920.1000.1000.0000.0000.0000.000
165165LYS10.9300.9836.9420.1370.1370.0000.0000.0000.000
166166ASP-1-0.888-0.9645.2000.2350.2350.0000.0000.0000.000
169169TYR0-0.055-0.0326.261-0.296-0.2960.0000.0000.0000.000
173173GLN00.0010.0027.1610.1940.1940.0000.0000.0000.000
174174LYS10.8390.9346.152-1.676-1.6760.0000.0000.0000.000
175175LEU0-0.0090.0068.982-0.014-0.0140.0000.0000.0000.000
176176ASN00.0300.01411.6750.0930.0930.0000.0000.0000.000
177177SER00.015-0.00815.364-0.025-0.0250.0000.0000.0000.000
178178ASN0-0.081-0.05217.5150.0010.0010.0000.0000.0000.000
179179THR00.0010.02514.373-0.009-0.0090.0000.0000.0000.000
180180GLN00.0150.00417.2510.0100.0100.0000.0000.0000.000
181181VAL0-0.037-0.02914.530-0.016-0.0160.0000.0000.0000.000
182182VAL0-0.012-0.01316.5540.0080.0080.0000.0000.0000.000
183183LEU00.0130.00315.285-0.006-0.0060.0000.0000.0000.000
184184LEU0-0.009-0.01117.5880.0060.0060.0000.0000.0000.000
185185SER0-0.024-0.04717.908-0.013-0.0130.0000.0000.0000.000
186186ALA00.0430.03220.1050.0090.0090.0000.0000.0000.000
187187THR0-0.0070.00220.0450.0040.0040.0000.0000.0000.000
188188MET0-0.029-0.02320.0320.0010.0010.0000.0000.0000.000
189189PRO00.0580.04719.2540.0050.0050.0000.0000.0000.000
190190SER0-0.032-0.02821.6420.0050.0050.0000.0000.0000.000
191191ASP-1-0.883-0.93420.1310.0370.0370.0000.0000.0000.000
192192VAL00.0280.01516.3260.0090.0090.0000.0000.0000.000
193193LEU0-0.015-0.01117.8930.0070.0070.0000.0000.0000.000
194194GLU-1-0.909-0.95019.8080.0500.0500.0000.0000.0000.000
195195VAL0-0.044-0.01813.5610.0090.0090.0000.0000.0000.000
196196THR0-0.010-0.02215.6770.0040.0040.0000.0000.0000.000
197197LYS10.9070.95816.807-0.053-0.0530.0000.0000.0000.000
198198LYS10.9140.96014.309-0.142-0.1420.0000.0000.0000.000
199199PHE0-0.012-0.00512.8000.0110.0110.0000.0000.0000.000
200200MET0-0.057-0.00614.813-0.012-0.0120.0000.0000.0000.000
201201ARG10.7310.83517.749-0.019-0.0190.0000.0000.0000.000
202202ASP-1-0.975-0.98121.2180.0240.0240.0000.0000.0000.000
203203PRO0-0.0090.00921.048-0.004-0.0040.0000.0000.0000.000
204204ILE00.0280.00723.6050.0010.0010.0000.0000.0000.000
205205ARG10.9520.97522.898-0.023-0.0230.0000.0000.0000.000
206206ILE0-0.037-0.01226.2530.0000.0000.0000.0000.0000.000
207207LEU0-0.020-0.01825.031-0.003-0.0030.0000.0000.0000.000
208208VAL00.0080.00127.5480.0000.0000.0000.0000.0000.000
209209LYS10.9440.98328.6910.0140.0140.0000.0000.0000.000
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