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: 4L49N

Calculation Name: 4ME7-E-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ME7

Chain ID: E

ChEMBL ID:

UniProt ID: P96621

Base Structure: X-ray

Registration Date: 2025-07-10

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 OptAll
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 153
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -388033.624628
FMO2-HF: Nuclear repulsion 355223.955552
FMO2-HF: Total energy -32809.669076
FMO2-MP2: Total energy -32900.710626


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(E:6:ALA)


Summations of interaction energy for fragment #1(E:6:ALA)
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.
-3.445-0.609-0.018-1.426-1.3920
Interaction energy analysis for fragmet #1(E:6:ALA)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.189 / q_NPA : 0.022
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].
4E7ARG10.8531.0704.1150.5520.842-0.001-0.111-0.1780.000
5E8THR00.041-0.0643.429-3.424-1.258-0.018-1.216-0.9320.000
6E8THR0-0.0160.0565.787-0.065-0.0650.0000.0000.0000.000
7E9GLU00.106-0.0883.8001.2751.5310.002-0.094-0.1640.000
8E9GLU-1-0.928-0.7956.0050.4890.4890.0000.0000.0000.000
9E10MET00.037-0.0906.171-0.159-0.1590.0000.0000.0000.000
10E10MET0-0.0730.0847.6460.1230.1230.0000.0000.0000.000
11E11LYS00.047-0.1379.162-0.007-0.0070.0000.0000.0000.000
12E11LYS10.8251.04710.417-0.563-0.5630.0000.0000.0000.000
13E12ILE00.042-0.08312.263-0.001-0.0010.0000.0000.0000.000
14E12ILE0-0.0520.08211.3960.0100.0100.0000.0000.0000.000
15E13SER00.053-0.08114.205-0.017-0.0170.0000.0000.0000.000
16E13SER0-0.0240.09518.488-0.003-0.0030.0000.0000.0000.000
17E14LEU00.040-0.12016.816-0.013-0.0130.0000.0000.0000.000
18E14LEU0-0.0430.10914.2670.0050.0050.0000.0000.0000.000
19E15PRO00.031-0.08618.107-0.018-0.0180.0000.0000.0000.000
20E16GLU00.153-0.00120.9750.0180.0180.0000.0000.0000.000
21E16GLU-1-0.996-0.82723.4620.1500.1500.0000.0000.0000.000
22E17ASN00.058-0.07822.637-0.003-0.0030.0000.0000.0000.000
23E17ASN0-0.0750.05924.3460.0050.0050.0000.0000.0000.000
24E18LEU00.170-0.06120.443-0.016-0.0160.0000.0000.0000.000
25E18LEU0-0.0970.10018.5430.0070.0070.0000.0000.0000.000
26E19VAL00.057-0.09217.6630.0090.0090.0000.0000.0000.000
27E19VAL0-0.1070.08916.3270.0070.0070.0000.0000.0000.000
28E20ALA00.146-0.09818.5780.0020.0020.0000.0000.0000.000
29E20ALA0-0.0490.11922.773-0.003-0.0030.0000.0000.0000.000
30E21GLU00.076-0.12821.344-0.020-0.0200.0000.0000.0000.000
31E21GLU-1-1.030-0.83621.3380.1670.1670.0000.0000.0000.000
32E22LEU00.047-0.12216.778-0.024-0.0240.0000.0000.0000.000
33E22LEU0-0.1330.08513.3960.0150.0150.0000.0000.0000.000
34E23ASP00.084-0.11917.374-0.009-0.0090.0000.0000.0000.000
35E23ASP-1-0.875-0.75016.6470.1980.1980.0000.0000.0000.000
36E24GLY00.032-0.08218.335-0.024-0.0240.0000.0000.0000.000
37E25VAL00.042-0.01919.206-0.025-0.0250.0000.0000.0000.000
38E25VAL0-0.0960.09117.0750.0000.0000.0000.0000.0000.000
39E26ALA00.133-0.08716.108-0.027-0.0270.0000.0000.0000.000
40E26ALA0-0.1020.09415.4050.0060.0060.0000.0000.0000.000
41E27MET00.108-0.09416.916-0.028-0.0280.0000.0000.0000.000
42E27MET0-0.0820.10020.5010.0030.0030.0000.0000.0000.000
43E28ARG00.057-0.10019.957-0.020-0.0200.0000.0000.0000.000
44E28ARG10.7721.02120.630-0.072-0.0720.0000.0000.0000.000
45E29GLU00.017-0.12018.318-0.019-0.0190.0000.0000.0000.000
46E29GLU-1-0.867-0.78317.4800.0770.0770.0000.0000.0000.000
47E30LYS00.031-0.07418.090-0.017-0.0170.0000.0000.0000.000
48E30LYS10.8071.02818.8780.0170.0170.0000.0000.0000.000
49E31ARG00.142-0.07613.915-0.046-0.0460.0000.0000.0000.000
50E31ARG10.6830.95012.628-0.026-0.0260.0000.0000.0000.000
51E32SER00.036-0.08111.1370.0230.0230.0000.0000.0000.000
52E32SER0-0.0570.0769.9160.0190.0190.0000.0000.0000.000
53E33ARG00.109-0.10511.2160.0130.0130.0000.0000.0000.000
54E33ARG10.7700.96811.591-0.239-0.2390.0000.0000.0000.000
55E34ASN00.104-0.0516.9480.0560.0560.0000.0000.0000.000
56E34ASN0-0.0870.0724.689-0.263-0.139-0.001-0.005-0.1180.000
57E35GLU00.152-0.1117.2130.2750.2750.0000.0000.0000.000
58E35GLU-1-0.887-0.7538.391-0.091-0.0910.0000.0000.0000.000
59E36LEU00.102-0.1158.1070.0450.0450.0000.0000.0000.000
60E36LEU0-0.0770.13212.1640.0020.0020.0000.0000.0000.000
61E37ILE00.090-0.08510.004-0.041-0.0410.0000.0000.0000.000
62E37ILE0-0.0790.0969.0890.0160.0160.0000.0000.0000.000
63E38SER00.084-0.0686.2930.1140.1140.0000.0000.0000.000
64E38SER0-0.0610.0754.9980.1360.1360.0000.0000.0000.000
65E39GLN00.065-0.1127.5130.0450.0450.0000.0000.0000.000
66E39GLN0-0.0570.12510.645-0.020-0.0200.0000.0000.0000.000
67E40ALA00.085-0.11010.581-0.039-0.0390.0000.0000.0000.000
68E40ALA0-0.0600.11612.778-0.005-0.0050.0000.0000.0000.000
69E41VAL00.050-0.11110.740-0.145-0.1450.0000.0000.0000.000
70E41VAL0-0.0690.1079.7640.0260.0260.0000.0000.0000.000
71E42ARG00.141-0.07510.539-0.013-0.0130.0000.0000.0000.000
72E42ARG10.8181.0515.942-0.925-0.9250.0000.0000.0000.000
73E43ALA00.117-0.09211.510-0.068-0.0680.0000.0000.0000.000
74E43ALA0-0.0720.11714.980-0.010-0.0100.0000.0000.0000.000
75E44TYR00.088-0.08614.888-0.061-0.0610.0000.0000.0000.000
76E44TYR0-0.0600.10715.112-0.026-0.0260.0000.0000.0000.000
77E45VAL00.054-0.11814.257-0.072-0.0720.0000.0000.0000.000
78E45VAL0-0.0530.12312.8640.0110.0110.0000.0000.0000.000
79E46SER00.058-0.08215.422-0.033-0.0330.0000.0000.0000.000
80E46SER0-0.0370.07114.715-0.026-0.0260.0000.0000.0000.000
81E47GLU00.142-0.04717.048-0.045-0.0450.0000.0000.0000.000
82E47GLU-1-0.959-0.79519.0440.1730.1730.0000.0000.0000.000
83E48ARG00.001-0.13919.186-0.040-0.0400.0000.0000.0000.000
84E48ARG10.8411.05018.867-0.272-0.2720.0000.0000.0000.000
85E49THR00.082-0.08219.205-0.027-0.0270.0000.0000.0000.000
86E49THR0-0.0650.06017.7780.0040.0040.0000.0000.0000.000
87E50THR00.019-0.07920.474-0.022-0.0220.0000.0000.0000.000
88E50THR0-0.0830.04820.690-0.013-0.0130.0000.0000.0000.000
89E51ARG00.078-0.08022.747-0.020-0.0200.0000.0000.0000.000
90E51ARG10.7840.98424.302-0.159-0.1590.0000.0000.0000.000
91E52HIS00.096-0.07324.047-0.020-0.0200.0000.0000.0000.000
92E52HIS0-0.0960.09123.3540.0090.0090.0000.0000.0000.000
93E53ASN00.133-0.07124.456-0.010-0.0100.0000.0000.0000.000
94E53ASN0-0.0910.07622.2540.0010.0010.0000.0000.0000.000
95E54ARG00.059-0.11426.049-0.014-0.0140.0000.0000.0000.000
96E54ARG10.8541.04325.707-0.076-0.0760.0000.0000.0000.000
97E55ASP00.079-0.06728.570-0.013-0.0130.0000.0000.0000.000
98E55ASP-1-0.840-0.77329.3670.1050.1050.0000.0000.0000.000
99E56LEU00.036-0.10528.999-0.008-0.0080.0000.0000.0000.000
100E56LEU0-0.0700.10826.5710.0000.0000.0000.0000.0000.000
101E57MET00.107-0.06430.129-0.006-0.0060.0000.0000.0000.000
102E57MET0-0.0850.08129.3770.0010.0010.0000.0000.0000.000
103E58ARG00.119-0.05831.875-0.008-0.0080.0000.0000.0000.000
104E58ARG10.7360.96833.568-0.083-0.0830.0000.0000.0000.000
105E59ARG00.066-0.09633.748-0.007-0.0070.0000.0000.0000.000
106E59ARG10.7571.02332.148-0.098-0.0980.0000.0000.0000.000
107E60GLY00.086-0.08334.125-0.004-0.0040.0000.0000.0000.000
108E61TYR00.0620.00135.603-0.004-0.0040.0000.0000.0000.000
109E61TYR0-0.0810.07634.0060.0010.0010.0000.0000.0000.000
110E62MET00.098-0.07137.875-0.005-0.0050.0000.0000.0000.000
111E62MET0-0.1220.05938.8440.0030.0030.0000.0000.0000.000
112E63GLU00.046-0.10838.851-0.004-0.0040.0000.0000.0000.000
113E63GLU-1-1.011-0.85936.9310.0690.0690.0000.0000.0000.000
114E64MET00.042-0.13439.679-0.002-0.0020.0000.0000.0000.000
115E64MET0-0.0610.12538.322-0.002-0.0020.0000.0000.0000.000
116E65ALA00.120-0.08041.153-0.004-0.0040.0000.0000.0000.000
117E65ALA0-0.0770.11442.8550.0000.0000.0000.0000.0000.000
118E66LYS00.104-0.07743.613-0.003-0.0030.0000.0000.0000.000
119E66LYS10.8661.05046.673-0.026-0.0260.0000.0000.0000.000
120E67ILE00.053-0.10044.628-0.002-0.0020.0000.0000.0000.000
121E67ILE0-0.0550.09442.6100.0000.0000.0000.0000.0000.000
122E68ASN00.098-0.06243.590-0.003-0.0030.0000.0000.0000.000
123E68ASN0-0.0960.05641.0780.0030.0030.0000.0000.0000.000
124E69LEU00.148-0.07044.761-0.003-0.0030.0000.0000.0000.000
125E69LEU0-0.0870.10347.6180.0010.0010.0000.0000.0000.000
126E70ASN00.120-0.04148.030-0.002-0.0020.0000.0000.0000.000
127E70ASN0-0.1750.02749.1830.0010.0010.0000.0000.0000.000
128E71ILE00.104-0.08347.499-0.001-0.0010.0000.0000.0000.000
129E71ILE0-0.1130.08144.0370.0000.0000.0000.0000.0000.000
130E72SER00.020-0.07448.030-0.002-0.0020.0000.0000.0000.000
131E72SER0-0.0290.07046.9970.0010.0010.0000.0000.0000.000
132E73SER00.025-0.09348.805-0.002-0.0020.0000.0000.0000.000
133E73SER0-0.0740.03951.4570.0000.0000.0000.0000.0000.000
134E74GLU00.103-0.08851.997-0.001-0.0010.0000.0000.0000.000
135E74GLU-1-1.040-0.85751.4220.0130.0130.0000.0000.0000.000
136E75ALA00.080-0.12150.541-0.001-0.0010.0000.0000.0000.000
137E75ALA0-0.0850.10449.9910.0000.0000.0000.0000.0000.000
138E76HIS00.036-0.07652.017-0.002-0.0020.0000.0000.0000.000
139E76HIS0-0.1290.04652.2220.0000.0000.0000.0000.0000.000
140E77PHE00.125-0.07953.360-0.001-0.0010.0000.0000.0000.000
141E77PHE0-0.1100.07457.3960.0000.0000.0000.0000.0000.000
142E78ALA00.081-0.08553.866-0.001-0.0010.0000.0000.0000.000
143E78ALA0-0.0960.07552.9760.0000.0000.0000.0000.0000.000
144E79GLU00.041-0.12551.831-0.002-0.0020.0000.0000.0000.000
145E79GLU-1-0.966-0.84848.8150.0060.0060.0000.0000.0000.000
146E80CYS00.121-0.09652.609-0.001-0.0010.0000.0000.0000.000
147E80CYS0-0.1590.09256.4050.0000.0000.0000.0000.0000.000
148E81GLU00.070-0.08955.9850.0000.0000.0000.0000.0000.000
149E81GLU-1-1.044-0.88757.007-0.001-0.0010.0000.0000.0000.000
150E82ALA00.022-0.09953.725-0.001-0.0010.0000.0000.0000.000
151E82ALA0-0.0960.08253.1190.0000.0000.0000.0000.0000.000
152E83GLU0-0.199-0.25153.649-0.003-0.0030.0000.0000.0000.000
153E83GLU-1-0.848-0.86254.831-0.002-0.0020.0000.0000.0000.000