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: K9J53

Calculation Name: 6XKI-A-MD433-73ns

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 -7629420.545289
FMO2-HF: Nuclear repulsion 7460066.683701
FMO2-HF: Total energy -169353.861588
FMO2-MP2: Total energy -169831.920353


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.
-311.083438-258.58713050.782991-21.837292-81.4420070.136113


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.
-54.967-19.6136.156-14.772-56.737-0.088
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 : -0.136 / q_NPA : -0.042
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].
131131PRO00.0290.0023.146-1.377-0.1630.598-0.367-1.4440.000
132132GLY00.0320.0162.412-3.792-1.5258.269-4.985-5.551-0.010
133133ARG10.8490.8862.6072.756-0.8801.1604.789-2.313-0.016
134134VAL00.0280.0135.067-0.312-0.134-0.001-0.011-0.1670.000
135135PHE00.000-0.0092.606-11.570-4.0737.633-3.512-11.6170.003
136136ASP-1-0.791-0.8632.589-6.673-3.6811.208-1.523-2.677-0.010
137137MET0-0.010-0.0083.2991.1011.0300.0400.388-0.3570.000
139139ASN0-0.056-0.0152.582-0.5810.5181.043-0.586-1.556-0.001
140140ARG10.8310.9094.6571.5141.649-0.001-0.015-0.1190.000
166166ASP-1-0.885-0.9344.3420.0620.150-0.001-0.015-0.0720.000
167167GLN00.0100.0062.552-9.611-4.3355.342-2.884-7.7340.006
168168ILE00.0220.0073.181-2.673-2.5290.1141.032-1.290-0.003
170170ASP-1-0.866-0.9392.492-7.031-2.6022.121-2.658-3.891-0.032
171171ILE0-0.041-0.0143.481-0.0450.7920.034-0.123-0.7480.000
172172PHE00.0190.0045.3770.3910.403-0.001-0.002-0.0090.000
391385G0-0.322-0.2862.951-3.060-1.6890.089-0.486-0.974-0.003
392385G-1-0.423-0.5692.789-5.041-2.9960.346-0.764-1.626-0.003
393386G0-0.361-0.3122.749-8.518-0.4187.216-2.304-13.011-0.021
394386G-1-0.542-0.6452.530-1.3430.0370.947-0.746-1.5810.002
11GLU0-0.099-0.06635.6720.0020.0020.0000.0000.0000.000
22ILE0-0.031-0.02635.016-0.004-0.0040.0000.0000.0000.000
33VAL00.0230.03233.7240.0020.0020.0000.0000.0000.000
44ASP-1-0.898-0.93136.670-0.062-0.0620.0000.0000.0000.000
55SER0-0.021-0.03637.908-0.004-0.0040.0000.0000.0000.000
66PHE00.050-0.01131.153-0.002-0.0020.0000.0000.0000.000
77ASP-1-0.874-0.93735.531-0.090-0.0900.0000.0000.0000.000
88ASP-1-0.863-0.91838.194-0.070-0.0700.0000.0000.0000.000
99MET0-0.093-0.04531.386-0.003-0.0030.0000.0000.0000.000
1010ASN0-0.072-0.03333.892-0.001-0.0010.0000.0000.0000.000
1111LEU0-0.028-0.00930.772-0.004-0.0040.0000.0000.0000.000
1212SER00.0320.01532.1030.0030.0030.0000.0000.0000.000
1313GLU-1-0.879-0.94934.188-0.093-0.0930.0000.0000.0000.000
1414SER0-0.049-0.03433.7270.0030.0030.0000.0000.0000.000
1515LEU00.0160.01928.527-0.007-0.0070.0000.0000.0000.000
1616LEU0-0.005-0.00231.895-0.004-0.0040.0000.0000.0000.000
1717ARG10.9410.97634.7040.1130.1130.0000.0000.0000.000
1818GLY00.0490.03031.5580.0010.0010.0000.0000.0000.000
1919ILE0-0.052-0.03430.431-0.003-0.0030.0000.0000.0000.000
2020TYR0-0.010-0.01632.4190.0010.0010.0000.0000.0000.000
2121ALA0-0.0420.00033.4510.0040.0040.0000.0000.0000.000
2222TYR0-0.058-0.04226.825-0.003-0.0030.0000.0000.0000.000
2323GLY00.0240.02732.014-0.001-0.0010.0000.0000.0000.000
2424PHE0-0.083-0.03728.6670.0040.0040.0000.0000.0000.000
2525GLU-1-0.898-0.95734.379-0.083-0.0830.0000.0000.0000.000
2626LYS10.8750.92736.2730.0860.0860.0000.0000.0000.000
2727PRO00.0090.03333.019-0.004-0.0040.0000.0000.0000.000
2828SER00.007-0.02430.4270.0090.0090.0000.0000.0000.000
2929ALA00.0780.02933.2800.0000.0000.0000.0000.0000.000
3030ILE0-0.032-0.01027.1670.0050.0050.0000.0000.0000.000
3131GLN00.0220.00827.8310.0080.0080.0000.0000.0000.000
3232GLN0-0.013-0.00830.1690.0000.0000.0000.0000.0000.000
3333ARG10.8910.94431.2690.0750.0750.0000.0000.0000.000
3434ALA00.0070.00526.2100.0020.0020.0000.0000.0000.000
3535ILE00.0460.03026.827-0.004-0.0040.0000.0000.0000.000
3636LEU00.0480.03427.939-0.004-0.0040.0000.0000.0000.000
3737PRO0-0.039-0.03627.2550.0000.0000.0000.0000.0000.000
3838CYS0-0.014-0.00123.917-0.004-0.0040.0000.0000.0000.000
3939ILE00.0530.03224.990-0.006-0.0060.0000.0000.0000.000
4040LYS10.8970.96327.3560.0770.0770.0000.0000.0000.000
4141GLY00.0450.03823.9510.0060.0060.0000.0000.0000.000
4242TYR0-0.049-0.03023.4020.0030.0030.0000.0000.0000.000
4343ASP-1-0.705-0.83519.736-0.135-0.1350.0000.0000.0000.000
4444VAL0-0.023-0.01820.8390.0160.0160.0000.0000.0000.000
4545ILE00.0120.01020.005-0.016-0.0160.0000.0000.0000.000
4646ALA00.014-0.01322.1090.0110.0110.0000.0000.0000.000
4747GLN0-0.0090.00323.230-0.006-0.0060.0000.0000.0000.000
4848ALA0-0.019-0.01523.5660.0060.0060.0000.0000.0000.000
4949GLN00.0900.03824.605-0.014-0.0140.0000.0000.0000.000
5050SER00.0030.02025.826-0.011-0.0110.0000.0000.0000.000
5151GLY00.0120.00726.9100.0080.0080.0000.0000.0000.000
5252THR0-0.044-0.03427.8700.0060.0060.0000.0000.0000.000
5353GLY00.0620.04527.1530.0020.0020.0000.0000.0000.000
5454LYS10.8050.88819.2920.2080.2080.0000.0000.0000.000
5555THR00.0390.01320.3080.0000.0000.0000.0000.0000.000
5656ALA00.0340.01022.208-0.007-0.0070.0000.0000.0000.000
5757THR0-0.003-0.01023.8780.0080.0080.0000.0000.0000.000
5858PHE00.0390.02218.1620.0040.0040.0000.0000.0000.000
5959ALA00.0030.00721.651-0.007-0.0070.0000.0000.0000.000
6060ILE00.0120.00722.9880.0000.0000.0000.0000.0000.000
6161SER0-0.027-0.03522.9060.0090.0090.0000.0000.0000.000
6262ILE0-0.0050.00418.155-0.001-0.0010.0000.0000.0000.000
6363LEU0-0.015-0.00522.5090.0030.0030.0000.0000.0000.000
6464GLN00.0460.02225.3090.0040.0040.0000.0000.0000.000
6565GLN0-0.098-0.05823.2090.0200.0200.0000.0000.0000.000
6666ILE0-0.064-0.01621.970-0.010-0.0100.0000.0000.0000.000
6767GLU-1-0.869-0.92725.131-0.136-0.1360.0000.0000.0000.000
6868LEU00.032-0.00925.639-0.018-0.0180.0000.0000.0000.000
6969ASP-1-0.898-0.93427.513-0.147-0.1470.0000.0000.0000.000
7070LEU0-0.126-0.04821.819-0.001-0.0010.0000.0000.0000.000
7171LYS10.9600.97522.5080.2100.2100.0000.0000.0000.000
7272ALA00.008-0.00818.162-0.009-0.0090.0000.0000.0000.000
7373THR0-0.021-0.00915.072-0.006-0.0060.0000.0000.0000.000
7474GLN0-0.049-0.02216.633-0.003-0.0030.0000.0000.0000.000
7575ALA00.0000.00517.2060.0130.0130.0000.0000.0000.000
7676LEU0-0.012-0.0059.512-0.039-0.0390.0000.0000.0000.000
7777VAL0-0.004-0.00413.2530.0410.0410.0000.0000.0000.000
7878LEU0-0.012-0.0087.117-0.078-0.0780.0000.0000.0000.000
7979ALA00.034-0.00310.0320.0890.0890.0000.0000.0000.000
8080PRO00.0140.0019.167-0.105-0.1050.0000.0000.0000.000
8181THR00.0150.0108.616-0.142-0.1420.0000.0000.0000.000
8282ARG10.8650.8947.0421.4021.4020.0000.0000.0000.000
8383GLU-1-0.753-0.86411.238-0.478-0.4780.0000.0000.0000.000
8484LEU0-0.035-0.00813.7150.0550.0550.0000.0000.0000.000
8585ALA00.0130.00811.6650.0390.0390.0000.0000.0000.000
8686GLN00.0530.01913.7810.0420.0420.0000.0000.0000.000
8787GLN0-0.053-0.00516.3660.0400.0400.0000.0000.0000.000
8888ILE00.013-0.00515.1090.0280.0280.0000.0000.0000.000
8989GLN00.0510.02217.1760.0110.0110.0000.0000.0000.000
9090LYS10.8920.94118.8740.3460.3460.0000.0000.0000.000
9191VAL0-0.0150.00521.8700.0180.0180.0000.0000.0000.000
9292VAL00.0270.00619.7810.0170.0170.0000.0000.0000.000
9393MET0-0.0100.01022.3040.0080.0080.0000.0000.0000.000
9494ALA0-0.029-0.01324.7160.0160.0160.0000.0000.0000.000
9595LEU0-0.036-0.01525.3230.0140.0140.0000.0000.0000.000
9696GLY00.021-0.00126.3220.0110.0110.0000.0000.0000.000
9797ASP-1-0.943-0.96927.351-0.178-0.1780.0000.0000.0000.000
9898TYR0-0.015-0.00529.4090.0110.0110.0000.0000.0000.000
9999MET0-0.063-0.03728.4890.0050.0050.0000.0000.0000.000
100100GLY00.0200.03030.1130.0040.0040.0000.0000.0000.000
101101ALA0-0.042-0.01924.932-0.008-0.0080.0000.0000.0000.000
102102SER0-0.059-0.05022.849-0.007-0.0070.0000.0000.0000.000
103103CYS0-0.047-0.02918.679-0.022-0.0220.0000.0000.0000.000
104104HIS0-0.042-0.04512.7130.0730.0730.0000.0000.0000.000
105105ALA00.0270.01814.248-0.016-0.0160.0000.0000.0000.000
106106CYS0-0.053-0.0229.208-0.003-0.0030.0000.0000.0000.000
107107ILE0-0.0040.0049.268-0.093-0.0930.0000.0000.0000.000
108108GLY0-0.006-0.0027.4460.0210.0210.0000.0000.0000.000
109109GLY00.0180.0028.1300.0910.0910.0000.0000.0000.000
110110THR00.0020.00610.2900.1300.1300.0000.0000.0000.000
111111ASN00.0330.01410.749-0.076-0.0760.0000.0000.0000.000
112112VAL00.0770.0427.6130.0190.0190.0000.0000.0000.000
113113ARG10.8920.94410.9030.3130.3130.0000.0000.0000.000
114114ALA00.0520.01613.1970.0170.0170.0000.0000.0000.000
115115GLU-1-0.730-0.83510.646-0.843-0.8430.0000.0000.0000.000
116116VAL00.008-0.00910.9230.0230.0230.0000.0000.0000.000
117117GLN0-0.0120.00113.0500.0380.0380.0000.0000.0000.000
118118LYS10.9640.98416.6220.3810.3810.0000.0000.0000.000
119119LEU0-0.003-0.01512.3810.0270.0270.0000.0000.0000.000
120120GLN00.004-0.00514.8210.0480.0480.0000.0000.0000.000
121121MET0-0.109-0.03517.7800.0430.0430.0000.0000.0000.000
122122GLU-1-0.901-0.92819.871-0.254-0.2540.0000.0000.0000.000
123123ALA0-0.052-0.02318.3820.0210.0210.0000.0000.0000.000
124124PRO00.0010.02117.1620.0190.0190.0000.0000.0000.000
125125HIS00.0980.06118.695-0.045-0.0450.0000.0000.0000.000
126126ILE0-0.051-0.02717.775-0.007-0.0070.0000.0000.0000.000
127127ILE00.006-0.00712.331-0.023-0.0230.0000.0000.0000.000
128128VAL00.0130.01513.3470.0080.0080.0000.0000.0000.000
129129GLY00.003-0.01210.037-0.025-0.0250.0000.0000.0000.000
130130THR00.004-0.0115.8400.1900.1900.0000.0000.0000.000
138138LEU0-0.030-0.0135.1940.3450.3450.0000.0000.0000.000
141141ARG10.8880.9417.3620.5320.5320.0000.0000.0000.000
142142TYR0-0.002-0.0049.8270.1090.1090.0000.0000.0000.000
143143LEU00.0360.0368.7790.0970.0970.0000.0000.0000.000
144144SER00.033-0.00410.035-0.016-0.0160.0000.0000.0000.000
145145PRO00.0300.01211.6160.0260.0260.0000.0000.0000.000
146146LYS10.8560.93014.4740.2320.2320.0000.0000.0000.000
147147TYR00.012-0.00615.8590.0290.0290.0000.0000.0000.000
148148ILE00.0080.01912.0260.0110.0110.0000.0000.0000.000
149149LYS10.9190.96416.4740.2140.2140.0000.0000.0000.000
150150MET0-0.0050.01017.6500.0240.0240.0000.0000.0000.000
151151PHE0-0.002-0.0088.844-0.050-0.0500.0000.0000.0000.000
152152VAL00.003-0.00214.0270.0480.0480.0000.0000.0000.000
153153LEU0-0.0020.00710.091-0.050-0.0500.0000.0000.0000.000
154154ASP-1-0.776-0.88113.759-0.221-0.2210.0000.0000.0000.000
155155GLU-1-0.825-0.90714.152-0.230-0.2300.0000.0000.0000.000
156156ALA00.0160.00714.5620.0150.0150.0000.0000.0000.000
157157ASP-1-0.770-0.81814.716-0.096-0.0960.0000.0000.0000.000
158158GLU-1-0.886-0.93211.817-0.132-0.1320.0000.0000.0000.000
159159MET0-0.062-0.0068.2350.0220.0220.0000.0000.0000.000
160160LEU0-0.030-0.01910.1970.0620.0620.0000.0000.0000.000
161161SER0-0.009-0.01311.8290.0330.0330.0000.0000.0000.000
162162ARG10.8080.86510.244-0.126-0.1260.0000.0000.0000.000
163163GLY00.0740.0618.5180.1040.1040.0000.0000.0000.000
164164PHE0-0.026-0.0135.7710.2810.2810.0000.0000.0000.000
165165LYS10.8830.9406.600-0.158-0.1580.0000.0000.0000.000
169169TYR0-0.008-0.0106.006-0.203-0.2030.0000.0000.0000.000
173173GLN0-0.044-0.0147.3800.2550.2550.0000.0000.0000.000
174174LYS10.8960.9505.563-0.892-0.8920.0000.0000.0000.000
175175LEU0-0.0190.0079.7990.0260.0260.0000.0000.0000.000
176176ASN0-0.006-0.00412.1640.0910.0910.0000.0000.0000.000
177177SER00.0270.01915.940-0.017-0.0170.0000.0000.0000.000
178178ASN0-0.047-0.01417.5570.0160.0160.0000.0000.0000.000
179179THR0-0.036-0.03614.551-0.016-0.0160.0000.0000.0000.000
180180GLN0-0.054-0.03717.5830.0030.0030.0000.0000.0000.000
181181VAL0-0.0010.00514.380-0.040-0.0400.0000.0000.0000.000
182182VAL0-0.022-0.01816.5560.0300.0300.0000.0000.0000.000
183183LEU0-0.010-0.00514.266-0.025-0.0250.0000.0000.0000.000
184184LEU0-0.002-0.00217.7210.0230.0230.0000.0000.0000.000
185185SER0-0.037-0.06118.359-0.022-0.0220.0000.0000.0000.000
186186ALA00.0200.02020.4560.0130.0130.0000.0000.0000.000
187187THR0-0.016-0.00920.3530.0090.0090.0000.0000.0000.000
188188MET00.000-0.01119.291-0.005-0.0050.0000.0000.0000.000
189189PRO00.0530.03819.5350.0070.0070.0000.0000.0000.000
190190SER00.004-0.00821.440-0.002-0.0020.0000.0000.0000.000
191191ASP-1-0.891-0.94020.5730.0290.0290.0000.0000.0000.000
192192VAL0-0.017-0.01015.9940.0090.0090.0000.0000.0000.000
193193LEU00.003-0.01018.285-0.008-0.0080.0000.0000.0000.000
194194GLU-1-0.874-0.90720.7390.0090.0090.0000.0000.0000.000
195195VAL0-0.005-0.00114.3070.0040.0040.0000.0000.0000.000
196196THR0-0.021-0.02716.040-0.008-0.0080.0000.0000.0000.000
197197LYS10.8610.91216.870-0.022-0.0220.0000.0000.0000.000
198198LYS10.8840.96410.101-0.028-0.0280.0000.0000.0000.000
199199PHE0-0.026-0.0229.431-0.002-0.0020.0000.0000.0000.000
200200MET0-0.071-0.01914.635-0.014-0.0140.0000.0000.0000.000
201201ARG10.8290.90518.2820.1290.1290.0000.0000.0000.000
202202ASP-1-0.944-0.97921.426-0.021-0.0210.0000.0000.0000.000
203203PRO0-0.0290.00321.314-0.004-0.0040.0000.0000.0000.000
204204ILE00.0140.00923.4940.0100.0100.0000.0000.0000.000
205205ARG10.9300.96223.3840.0330.0330.0000.0000.0000.000
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