FMODB

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

Last updated: 2025-07-23

All entries: 44592

Number of unique PDB entries: 7794

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FMODB ID: QNJRY

Calculation Name: 4DHX-B-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DHX

Chain ID: B

ChEMBL ID:

UniProt ID: Q9NPA8

Base Structure: X-ray

Registration Date: 2025-07-08

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None


IFIE MAP

IFIE Diagram


Modeling method
Optimization MOE:Amber10:EHT
Restraint OptHSide
Protonation MOE:Protonate 3D
Complement MOE:Structure Preparation
Water No
Procedure Auto-FMO protocol ver. 2.20220422
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 176
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -572933.952637
FMO2-HF: Nuclear repulsion 536601.111707
FMO2-HF: Total energy -36332.84093
FMO2-MP2: Total energy -36438.567423


3D Structure
Snapshot
 
Ligand structure

ligand structure
Ligand Interaction
ligand interaction
Ligand binding energy
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.
N/AN/AN/AN/AN/AN/A


Interactive mode: IFIE and PIEDA for fragment #1(B:9:ASP)


Summations of interaction energy for fragment #1(B:9:ASP)
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.
4.0096.2350-0.882-1.3450.003
Interaction energy analysis for fragmet #1(B:9:ASP)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.140 / q_NPA : 0.016
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].
4B10ALA0-0.0510.1224.3880.1740.3810.001-0.108-0.1010.000
5B11GLN00.053-0.1023.8060.0311.373-0.005-0.697-0.6400.003
6B11GLN0-0.0690.0904.0351.0341.274-0.001-0.100-0.1390.000
7B12MET00.061-0.1223.7001.8992.066-0.002-0.044-0.1210.000
8B12MET0-0.0660.1193.5130.5860.6520.0100.105-0.1810.000
9B13ARG00.104-0.0734.9101.0231.123-0.002-0.014-0.0850.000
10B13ARG10.8571.0494.201-1.694-1.590-0.001-0.024-0.0780.000
11B14ALA00.065-0.1106.5840.5560.5560.0000.0000.0000.000
12B14ALA0-0.0650.1158.5680.0120.0120.0000.0000.0000.000
13B15ALA00.113-0.0938.4010.4380.4380.0000.0000.0000.000
14B15ALA0-0.0630.1168.822-0.065-0.0650.0000.0000.0000.000
15B16ILE00.047-0.1209.1800.2100.2100.0000.0000.0000.000
16B16ILE0-0.1070.1028.4950.0410.0410.0000.0000.0000.000
17B17ASN00.123-0.05910.5380.1630.1630.0000.0000.0000.000
18B17ASN0-0.1020.05711.3400.1030.1030.0000.0000.0000.000
19B18GLN00.093-0.10812.5110.1500.1500.0000.0000.0000.000
20B18GLN0-0.0930.08713.824-0.066-0.0660.0000.0000.0000.000
21B19LYS00.133-0.07613.9540.0900.0900.0000.0000.0000.000
22B19LYS10.8051.04614.3610.5040.5040.0000.0000.0000.000
23B20LEU00.078-0.08114.7320.0470.0470.0000.0000.0000.000
24B20LEU0-0.1300.07013.1660.0220.0220.0000.0000.0000.000
25B21ILE00.055-0.08416.4770.0570.0570.0000.0000.0000.000
26B21ILE0-0.1110.07116.3240.0140.0140.0000.0000.0000.000
27B22GLU00.080-0.10418.5880.0500.0500.0000.0000.0000.000
28B22GLU-1-0.849-0.76918.543-0.440-0.4400.0000.0000.0000.000
29B23THR0-0.065-0.12019.6110.0200.0200.0000.0000.0000.000
30B23THR0-0.0420.05018.7700.0130.0130.0000.0000.0000.000
31B24GLY00.022-0.06521.2880.0230.0230.0000.0000.0000.000
32B25GLU00.1110.00119.7580.0380.0380.0000.0000.0000.000
33B25GLU-1-0.879-0.76318.796-0.085-0.0850.0000.0000.0000.000
34B26ARG00.053-0.11918.6950.0400.0400.0000.0000.0000.000
35B26ARG10.8561.05014.976-0.061-0.0610.0000.0000.0000.000
36B27GLU00.073-0.13719.4560.0430.0430.0000.0000.0000.000
37B27GLU-1-0.887-0.76323.388-0.022-0.0220.0000.0000.0000.000
38B28ARG00.144-0.07723.0270.0240.0240.0000.0000.0000.000
39B28ARG10.7721.01122.6530.0650.0650.0000.0000.0000.000
40B29LEU00.039-0.13420.6920.0120.0120.0000.0000.0000.000
41B29LEU0-0.1000.10518.3340.0090.0090.0000.0000.0000.000
42B30LYS00.103-0.08622.1340.0300.0300.0000.0000.0000.000
43B30LYS10.7210.99721.786-0.024-0.0240.0000.0000.0000.000
44B31GLU00.060-0.14823.0510.0260.0260.0000.0000.0000.000
45B31GLU-1-0.983-0.81726.829-0.004-0.0040.0000.0000.0000.000
46B32LEU00.070-0.11625.7380.0090.0090.0000.0000.0000.000
47B32LEU0-0.0590.11124.9730.0000.0000.0000.0000.0000.000
48B33LEU00.072-0.10323.6190.0030.0030.0000.0000.0000.000
49B33LEU0-0.0970.09420.2710.0070.0070.0000.0000.0000.000
50B34ARG00.088-0.08424.9800.0150.0150.0000.0000.0000.000
51B34ARG10.8511.04925.763-0.084-0.0840.0000.0000.0000.000
52B35ALA00.086-0.11027.5890.0080.0080.0000.0000.0000.000
53B35ALA0-0.0400.13329.711-0.003-0.0030.0000.0000.0000.000
54B36LYS00.071-0.09228.276-0.005-0.0050.0000.0000.0000.000
55B36LYS10.7651.00327.524-0.072-0.0720.0000.0000.0000.000
56B37LEU00.099-0.09728.3740.0010.0010.0000.0000.0000.000
57B37LEU0-0.0970.08925.0140.0020.0020.0000.0000.0000.000
58B38ILE00.078-0.09629.3420.0070.0070.0000.0000.0000.000
59B38ILE0-0.1070.06831.492-0.001-0.0010.0000.0000.0000.000
60B39GLU00.108-0.10532.454-0.001-0.0010.0000.0000.0000.000
61B39GLU-1-0.922-0.78132.5430.0700.0700.0000.0000.0000.000
62B40CYS0-0.010-0.12532.151-0.006-0.0060.0000.0000.0000.000
63B40CYS0-0.1960.08230.6700.0070.0070.0000.0000.0000.000
64B41GLY00.070-0.07833.4500.0040.0040.0000.0000.0000.000
65B42TRP00.0980.00630.5480.0000.0000.0000.0000.0000.000
66B42TRP0-0.0930.08226.546-0.007-0.0070.0000.0000.0000.000
67B43LYS00.105-0.08932.0280.0100.0100.0000.0000.0000.000
68B43LYS10.9001.07332.160-0.090-0.0900.0000.0000.0000.000
69B44ASP00.099-0.10433.0750.0020.0020.0000.0000.0000.000
70B44ASP-1-0.887-0.79037.1290.0880.0880.0000.0000.0000.000
71B45GLN00.058-0.11534.567-0.006-0.0060.0000.0000.0000.000
72B45GLN0-0.0710.09933.2190.0120.0120.0000.0000.0000.000
73B46LEU00.033-0.12032.8670.0030.0030.0000.0000.0000.000
74B46LEU0-0.0830.10329.5640.0000.0000.0000.0000.0000.000
75B47LYS00.104-0.05933.9460.0030.0030.0000.0000.0000.000
76B47LYS10.7630.98836.161-0.089-0.0890.0000.0000.0000.000
77B48ALA00.103-0.07137.235-0.004-0.0040.0000.0000.0000.000
78B48ALA0-0.0850.10238.3840.0000.0000.0000.0000.0000.000
79B49HIS00.109-0.06035.991-0.006-0.0060.0000.0000.0000.000
80B49HIS0-0.1120.06233.487-0.006-0.0060.0000.0000.0000.000
81B50CYS00.123-0.10437.0710.0030.0030.0000.0000.0000.000
82B50CYS0-0.1630.06335.4460.0010.0010.0000.0000.0000.000
83B51LYS00.104-0.04737.917-0.001-0.0010.0000.0000.0000.000
84B51LYS10.8451.05041.823-0.084-0.0840.0000.0000.0000.000
85B52GLU00.088-0.09440.792-0.006-0.0060.0000.0000.0000.000
86B52GLU-1-0.940-0.83240.4740.1010.1010.0000.0000.0000.000
87B53VAL00.142-0.08038.642-0.004-0.0040.0000.0000.0000.000
88B53VAL0-0.0990.09936.8530.0020.0020.0000.0000.0000.000
89B54ILE00.057-0.10440.1410.0010.0010.0000.0000.0000.000
90B54ILE0-0.1060.07040.107-0.001-0.0010.0000.0000.0000.000
91B55LYS00.077-0.08542.311-0.003-0.0030.0000.0000.0000.000
92B55LYS10.7090.98044.914-0.099-0.0990.0000.0000.0000.000
93B56GLU00.018-0.10243.301-0.006-0.0060.0000.0000.0000.000
94B56GLU-1-0.974-0.86542.3430.1070.1070.0000.0000.0000.000
95B57LYS00.020-0.10142.060-0.002-0.0020.0000.0000.0000.000
96B57LYS10.7901.01837.968-0.145-0.1450.0000.0000.0000.000
97B58GLY00.075-0.05843.474-0.003-0.0030.0000.0000.0000.000
98B59LEU00.090-0.01144.2130.0050.0050.0000.0000.0000.000
99B59LEU0-0.0910.08243.613-0.001-0.0010.0000.0000.0000.000
100B60GLU00.015-0.14144.9830.0000.0000.0000.0000.0000.000
101B60GLU-1-1.003-0.85248.0400.0690.0690.0000.0000.0000.000
102B61HIS00.006-0.09343.776-0.002-0.0020.0000.0000.0000.000
103B61HIS0-0.1020.07943.4390.0030.0030.0000.0000.0000.000
104B62VAL00.100-0.05840.1450.0040.0040.0000.0000.0000.000
105B62VAL0-0.1200.06138.6970.0010.0010.0000.0000.0000.000
106B63THR0-0.012-0.10637.561-0.008-0.0080.0000.0000.0000.000
107B63THR0-0.0250.05036.5100.0020.0020.0000.0000.0000.000
108B64VAL00.120-0.10834.9260.0060.0060.0000.0000.0000.000
109B64VAL0-0.0700.09932.914-0.001-0.0010.0000.0000.0000.000
110B65ASP00.053-0.11431.7930.0080.0080.0000.0000.0000.000
111B65ASP-1-0.945-0.82831.1950.1480.1480.0000.0000.0000.000
112B66ASP00.045-0.12332.1800.0190.0190.0000.0000.0000.000
113B66ASP-1-0.838-0.76836.3460.1380.1380.0000.0000.0000.000
114B67LEU00.079-0.08734.1380.0120.0120.0000.0000.0000.000
115B67LEU0-0.0950.08834.976-0.001-0.0010.0000.0000.0000.000
116B68VAL00.089-0.10130.3110.0060.0060.0000.0000.0000.000
117B68VAL0-0.0940.10328.3560.0010.0010.0000.0000.0000.000
118B69ALA00.084-0.09029.4140.0220.0220.0000.0000.0000.000
119B69ALA0-0.0420.13430.6200.0000.0000.0000.0000.0000.000
120B70GLU00.085-0.11130.3650.0220.0220.0000.0000.0000.000
121B70GLU-1-0.944-0.80734.4570.1700.1700.0000.0000.0000.000
122B71ILE0-0.064-0.16431.9420.0080.0080.0000.0000.0000.000
123B71ILE0-0.0730.10030.802-0.001-0.0010.0000.0000.0000.000
124B72THR00.034-0.08627.226-0.001-0.0010.0000.0000.0000.000
125B72THR0-0.0920.03025.1880.0080.0080.0000.0000.0000.000
126B73PRO00.008-0.10726.5520.0190.0190.0000.0000.0000.000
127B74LYS00.1270.02127.3060.0200.0200.0000.0000.0000.000
128B74LYS10.8831.09031.414-0.173-0.1730.0000.0000.0000.000
129B75GLY00.013-0.09928.379-0.004-0.0040.0000.0000.0000.000
130B76ARG00.1410.00824.170-0.011-0.0110.0000.0000.0000.000
131B76ARG10.8491.06821.034-0.402-0.4020.0000.0000.0000.000
132B77ALA00.056-0.12024.4490.0230.0230.0000.0000.0000.000
133B77ALA0-0.0630.11426.993-0.001-0.0010.0000.0000.0000.000
134B78LEU00.019-0.09126.5070.0030.0030.0000.0000.0000.000
135B78LEU0-0.0780.09729.611-0.005-0.0050.0000.0000.0000.000
136B79VAL00.072-0.11824.582-0.029-0.0290.0000.0000.0000.000
137B79VAL0-0.1090.10122.9490.0020.0020.0000.0000.0000.000
138B80PRO00.067-0.07025.3660.0200.0200.0000.0000.0000.000
139B81ASP00.108-0.02923.5040.0080.0080.0000.0000.0000.000
140B81ASP-1-0.864-0.77423.3210.3130.3130.0000.0000.0000.000
141B82SER00.008-0.08823.4900.0130.0130.0000.0000.0000.000
142B82SER0-0.0050.07527.3230.0010.0010.0000.0000.0000.000
143B83VAL00.064-0.11224.416-0.009-0.0090.0000.0000.0000.000
144B83VAL0-0.0390.13523.679-0.001-0.0010.0000.0000.0000.000
145B84LYS00.078-0.09020.435-0.020-0.0200.0000.0000.0000.000
146B84LYS10.7671.02219.766-0.326-0.3260.0000.0000.0000.000
147B85LYS00.096-0.08219.3950.0270.0270.0000.0000.0000.000
148B85LYS10.8691.06821.883-0.178-0.1780.0000.0000.0000.000
149B86GLU00.057-0.15120.612-0.002-0.0020.0000.0000.0000.000
150B86GLU-1-0.912-0.77623.6410.0720.0720.0000.0000.0000.000
151B87LEU00.086-0.10219.505-0.039-0.0390.0000.0000.0000.000
152B87LEU0-0.0900.10917.4570.0050.0050.0000.0000.0000.000
153B88LEU00.107-0.09316.023-0.038-0.0380.0000.0000.0000.000
154B88LEU0-0.1050.10113.8070.0120.0120.0000.0000.0000.000
155B89GLN00.104-0.10716.384-0.020-0.0200.0000.0000.0000.000
156B89GLN0-0.0590.11719.5080.0170.0170.0000.0000.0000.000
157B90ARG0-0.002-0.14018.876-0.042-0.0420.0000.0000.0000.000
158B90ARG10.8571.03119.376-0.029-0.0290.0000.0000.0000.000
159B91ILE00.088-0.05314.716-0.066-0.0660.0000.0000.0000.000
160B91ILE0-0.0960.09212.6640.0100.0100.0000.0000.0000.000
161B92ARG00.101-0.08614.357-0.078-0.0780.0000.0000.0000.000
162B92ARG10.8821.05914.024-0.230-0.2300.0000.0000.0000.000
163B93THR00.050-0.07815.366-0.064-0.0640.0000.0000.0000.000
164B93THR0-0.0750.04819.7600.0040.0040.0000.0000.0000.000
165B94PHE00.105-0.07117.008-0.031-0.0310.0000.0000.0000.000
166B94PHE0-0.0760.09214.4540.0070.0070.0000.0000.0000.000
167B95LEU00.042-0.10913.069-0.054-0.0540.0000.0000.0000.000
168B95LEU0-0.0850.08110.652-0.001-0.0010.0000.0000.0000.000
169B96ALA00.116-0.07914.247-0.102-0.1020.0000.0000.0000.000
170B96ALA0-0.0820.09916.9660.0130.0130.0000.0000.0000.000
171B97GLN00.014-0.09516.742-0.026-0.0260.0000.0000.0000.000
172B97GLN0-0.1120.07218.9580.0160.0160.0000.0000.0000.000
173B98HIS00.021-0.09616.8590.0160.0160.0000.0000.0000.000
174B98HIS0-0.1430.05116.0210.0060.0060.0000.0000.0000.000
175B99ALA0-0.043-0.11513.736-0.053-0.0530.0000.0000.0000.000
176B99ALA00.0450.03113.239-0.039-0.0390.0000.0000.0000.000