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: 2LQ7R

Calculation Name: 4DJB-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DJB

Chain ID: A

ChEMBL ID:

UniProt ID: P04489

Base Structure: X-ray

Registration Date: 2025-07-09

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 226
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -979745.987316
FMO2-HF: Nuclear repulsion 932284.451172
FMO2-HF: Total energy -47461.536145
FMO2-MP2: Total energy -47598.732808


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(A:-1:ASP)


Summations of interaction energy for fragment #1(A:-1: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.
-1.321-0.010.003-0.848-0.4650.002
Interaction energy analysis for fragmet #1(A:-1:ASP)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.092 / q_NPA : 0.018
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].
4A1MET00.1630.0173.538-0.6330.6780.003-0.848-0.4650.002
5A1MET0-0.1700.1035.8500.0520.0520.0000.0000.0000.000
6A2ILE00.130-0.1076.166-0.067-0.0670.0000.0000.0000.000
7A2ILE0-0.1220.0886.9550.0300.0300.0000.0000.0000.000
8A3ARG00.036-0.0998.6810.1110.1110.0000.0000.0000.000
9A3ARG10.6630.9397.653-0.251-0.2510.0000.0000.0000.000
10A4CYS00.193-0.05911.912-0.006-0.0060.0000.0000.0000.000
11A4CYS0-0.1720.08215.355-0.003-0.0030.0000.0000.0000.000
12A5LEU00.040-0.11715.5520.0070.0070.0000.0000.0000.000
13A5LEU0-0.0750.09515.675-0.005-0.0050.0000.0000.0000.000
14A6ARG00.202-0.06318.2780.0040.0040.0000.0000.0000.000
15A6ARG10.7581.01120.927-0.080-0.0800.0000.0000.0000.000
16A7LEU00.095-0.09521.631-0.003-0.0030.0000.0000.0000.000
17A7LEU0-0.1060.11124.180-0.002-0.0020.0000.0000.0000.000
18A8LYS00.101-0.08324.9380.0050.0050.0000.0000.0000.000
19A8LYS10.7701.01327.596-0.033-0.0330.0000.0000.0000.000
20A9VAL00.059-0.14628.124-0.007-0.0070.0000.0000.0000.000
21A9VAL0-0.0970.12829.438-0.001-0.0010.0000.0000.0000.000
22A10GLU00.076-0.12731.3950.0060.0060.0000.0000.0000.000
23A10GLU-1-0.902-0.81233.2330.0250.0250.0000.0000.0000.000
24A11GLY00.054-0.07634.459-0.002-0.0020.0000.0000.0000.000
25A12ALA00.1780.03137.172-0.001-0.0010.0000.0000.0000.000
26A12ALA0-0.0790.10139.3720.0000.0000.0000.0000.0000.000
27A13LEU00.084-0.10336.311-0.002-0.0020.0000.0000.0000.000
28A13LEU0-0.1020.11133.8070.0000.0000.0000.0000.0000.000
29A14GLU00.126-0.09636.696-0.005-0.0050.0000.0000.0000.000
30A14GLU-1-0.861-0.76435.6170.0250.0250.0000.0000.0000.000
31A15GLN00.104-0.09137.386-0.002-0.0020.0000.0000.0000.000
32A15GLN0-0.1050.09241.3450.0000.0000.0000.0000.0000.000
33A16ILE00.072-0.08040.6550.0000.0000.0000.0000.0000.000
34A16ILE0-0.1010.08140.2980.0000.0000.0000.0000.0000.000
35A17PHE00.095-0.08338.811-0.002-0.0020.0000.0000.0000.000
36A17PHE0-0.0890.08037.1560.0000.0000.0000.0000.0000.000
37A18THR00.066-0.06640.301-0.002-0.0020.0000.0000.0000.000
38A18THR0-0.0830.03840.1550.0010.0010.0000.0000.0000.000
39A19MET00.021-0.10042.0690.0000.0000.0000.0000.0000.000
40A19MET0-0.1140.07844.8910.0010.0010.0000.0000.0000.000
41A20ALA00.068-0.10843.6440.0000.0000.0000.0000.0000.000
42A20ALA0-0.0660.12242.7460.0000.0000.0000.0000.0000.000
43A21GLY0-0.062-0.13144.459-0.002-0.0020.0000.0000.0000.000
44A22LEU00.005-0.03140.1480.0000.0000.0000.0000.0000.000
45A22LEU0-0.0550.11639.0990.0000.0000.0000.0000.0000.000
46A23ASN00.160-0.06437.9180.0020.0020.0000.0000.0000.000
47A23ASN0-0.1440.07736.0220.0010.0010.0000.0000.0000.000
48A24ILE00.141-0.09835.022-0.003-0.0030.0000.0000.0000.000
49A24ILE0-0.0390.12033.0340.0000.0000.0000.0000.0000.000
50A25ARG00.085-0.11331.676-0.004-0.0040.0000.0000.0000.000
51A25ARG10.6960.93532.047-0.033-0.0330.0000.0000.0000.000
52A26ASP00.090-0.11631.2030.0000.0000.0000.0000.0000.000
53A26ASP-1-0.930-0.81534.7500.0090.0090.0000.0000.0000.000
54A27LEU00.034-0.10032.481-0.003-0.0030.0000.0000.0000.000
55A27LEU0-0.0370.12133.7940.0000.0000.0000.0000.0000.000
56A28LEU00.067-0.10329.424-0.009-0.0090.0000.0000.0000.000
57A28LEU0-0.0600.10728.2310.0010.0010.0000.0000.0000.000
58A29ARG00.132-0.07827.773-0.007-0.0070.0000.0000.0000.000
59A29ARG10.6020.91928.6280.0010.0010.0000.0000.0000.000
60A30ASP00.131-0.09327.885-0.005-0.0050.0000.0000.0000.000
61A30ASP-1-0.882-0.75431.528-0.014-0.0140.0000.0000.0000.000
62A31ILE00.040-0.12328.614-0.007-0.0070.0000.0000.0000.000
63A31ILE0-0.0790.10626.903-0.001-0.0010.0000.0000.0000.000
64A32LEU00.055-0.11624.544-0.016-0.0160.0000.0000.0000.000
65A32LEU0-0.0400.11222.0650.0010.0010.0000.0000.0000.000
66A33ARG00.059-0.12824.144-0.012-0.0120.0000.0000.0000.000
67A33ARG10.7961.02826.8980.0110.0110.0000.0000.0000.000
68A34ARG00.084-0.04926.212-0.006-0.0060.0000.0000.0000.000
69A34ARG10.8731.04328.3800.0540.0540.0000.0000.0000.000
70A35TRP00.143-0.02323.418-0.008-0.0080.0000.0000.0000.000
71A35TRP0-0.0830.07017.2290.0080.0080.0000.0000.0000.000
72A36ARG00.086-0.09121.702-0.024-0.0240.0000.0000.0000.000
73A36ARG10.6980.94521.8060.0550.0550.0000.0000.0000.000
74A37ASP00.074-0.08822.755-0.017-0.0170.0000.0000.0000.000
75A37ASP-1-0.948-0.80126.513-0.059-0.0590.0000.0000.0000.000
76A38GLU0-0.049-0.15624.8180.0030.0030.0000.0000.0000.000
77A38GLU-1-0.951-0.85124.379-0.125-0.1250.0000.0000.0000.000
78A39ASN00.158-0.03221.491-0.016-0.0160.0000.0000.0000.000
79A39ASN0-0.1550.03818.9280.0160.0160.0000.0000.0000.000
80A40TYR00.077-0.07818.659-0.032-0.0320.0000.0000.0000.000
81A40TYR0-0.0710.08318.0680.0110.0110.0000.0000.0000.000
82A41LEU00.047-0.10719.047-0.030-0.0300.0000.0000.0000.000
83A41LEU0-0.0610.12120.971-0.001-0.0010.0000.0000.0000.000
84A42GLY00.002-0.13417.690-0.019-0.0190.0000.0000.0000.000
85A43MET00.076-0.00615.563-0.089-0.0890.0000.0000.0000.000
86A43MET0-0.1180.09615.9920.0140.0140.0000.0000.0000.000
87A44VAL00.018-0.11312.969-0.117-0.1170.0000.0000.0000.000
88A44VAL0-0.0430.11512.6180.0140.0140.0000.0000.0000.000
89A45GLU00.100-0.10712.6930.0350.0350.0000.0000.0000.000
90A45GLU-1-0.891-0.77811.534-0.546-0.5460.0000.0000.0000.000
91A46GLY0-0.032-0.11514.1540.0520.0520.0000.0000.0000.000
92A47ALA00.067-0.02414.666-0.014-0.0140.0000.0000.0000.000
93A47ALA0-0.0650.10516.755-0.004-0.0040.0000.0000.0000.000
94A48GLY0-0.075-0.10416.8090.0060.0060.0000.0000.0000.000
95A49MET00.166-0.00118.957-0.007-0.0070.0000.0000.0000.000
96A49MET0-0.1330.09622.176-0.008-0.0080.0000.0000.0000.000
97A50PHE0-0.033-0.10021.8740.0000.0000.0000.0000.0000.000
98A50PHE0-0.0660.09519.5340.0040.0040.0000.0000.0000.000
99A51ILE00.086-0.10024.202-0.003-0.0030.0000.0000.0000.000
100A51ILE0-0.0920.08926.999-0.002-0.0020.0000.0000.0000.000
101A52GLU00.104-0.12826.8970.0030.0030.0000.0000.0000.000
102A52GLU-1-1.005-0.85025.2080.1150.1150.0000.0000.0000.000
103A53GLU00.070-0.08727.950-0.008-0.0080.0000.0000.0000.000
104A53GLU-1-0.892-0.79432.2800.0480.0480.0000.0000.0000.000
105A54ILE00.076-0.10630.6840.0090.0090.0000.0000.0000.000
106A54ILE0-0.1400.09029.5890.0000.0000.0000.0000.0000.000
107A55HIS00.030-0.08032.376-0.005-0.0050.0000.0000.0000.000
108A55HIS0-0.0940.09533.164-0.003-0.0030.0000.0000.0000.000
109A56PRO0-0.037-0.15735.6580.0020.0020.0000.0000.0000.000
110A57GLU00.121-0.01636.7300.0000.0000.0000.0000.0000.000
111A57GLU-1-0.997-0.83438.2050.0230.0230.0000.0000.0000.000
112A58GLY00.054-0.06934.1560.0010.0010.0000.0000.0000.000
113A59PHE00.0100.00430.8740.0050.0050.0000.0000.0000.000
114A59PHE0-0.0590.08329.160-0.002-0.0020.0000.0000.0000.000
115A60SER00.020-0.09526.386-0.009-0.0090.0000.0000.0000.000
116A60SER0-0.0290.06325.4050.0020.0020.0000.0000.0000.000
117A61LEU00.117-0.08225.3030.0100.0100.0000.0000.0000.000
118A61LEU0-0.1110.10624.088-0.002-0.0020.0000.0000.0000.000
119A62TYR00.060-0.12321.300-0.010-0.0100.0000.0000.0000.000
120A62TYR0-0.1080.09420.1690.0080.0080.0000.0000.0000.000
121A63VAL00.090-0.09819.1730.0090.0090.0000.0000.0000.000
122A63VAL0-0.0700.10417.983-0.005-0.0050.0000.0000.0000.000
123A64HIS00.105-0.06415.312-0.019-0.0190.0000.0000.0000.000
124A64HIS0-0.0880.06914.900-0.010-0.0100.0000.0000.0000.000
125A65LEU00.036-0.11213.2080.0340.0340.0000.0000.0000.000
126A65LEU0-0.0220.10313.313-0.011-0.0110.0000.0000.0000.000
127A66ASP00.104-0.1068.8820.1090.1090.0000.0000.0000.000
128A66ASP-1-0.895-0.7847.100-1.082-1.0820.0000.0000.0000.000
129A67VAL00.011-0.1259.709-0.116-0.1160.0000.0000.0000.000
130A67VAL0-0.0340.1069.8710.0190.0190.0000.0000.0000.000
131A68ARG00.058-0.0636.8240.0460.0460.0000.0000.0000.000
132A68ARG10.6870.9387.9600.7960.7960.0000.0000.0000.000
133A69ALA00.176-0.0956.328-0.442-0.4420.0000.0000.0000.000
134A69ALA0-0.0980.0968.3100.0170.0170.0000.0000.0000.000
135A70VAL00.080-0.0928.7150.0940.0940.0000.0000.0000.000
136A70VAL0-0.0590.1159.9730.0000.0000.0000.0000.0000.000
137A71SER00.123-0.02011.5710.0550.0550.0000.0000.0000.000
138A71SER0-0.0630.03813.406-0.029-0.0290.0000.0000.0000.000
139A72LEU00.072-0.09612.3840.0830.0830.0000.0000.0000.000
140A72LEU0-0.0930.10711.448-0.018-0.0180.0000.0000.0000.000
141A73LEU00.094-0.11212.5150.0410.0410.0000.0000.0000.000
142A73LEU0-0.1050.09112.3140.0070.0070.0000.0000.0000.000
143A74GLU00.081-0.12013.9680.0470.0470.0000.0000.0000.000
144A74GLU-1-0.990-0.84515.898-0.204-0.2040.0000.0000.0000.000
145A75ALA00.123-0.10016.5980.0460.0460.0000.0000.0000.000
146A75ALA0-0.1100.09816.843-0.007-0.0070.0000.0000.0000.000
147A76ILE00.056-0.09116.6880.0250.0250.0000.0000.0000.000
148A76ILE0-0.1050.08114.0180.0040.0040.0000.0000.0000.000
149A77VAL00.082-0.09917.9730.0240.0240.0000.0000.0000.000
150A77VAL0-0.0880.10617.5790.0050.0050.0000.0000.0000.000
151A78GLN00.098-0.07819.8700.0260.0260.0000.0000.0000.000
152A78GLN0-0.1130.07421.725-0.014-0.0140.0000.0000.0000.000
153A79HIS00.089-0.08021.3980.0190.0190.0000.0000.0000.000
154A79HIS0-0.0820.08121.168-0.006-0.0060.0000.0000.0000.000
155A80LEU00.060-0.10721.9270.0100.0100.0000.0000.0000.000
156A80LEU0-0.0860.09019.8180.0030.0030.0000.0000.0000.000
157A81THR00.039-0.08323.4590.0140.0140.0000.0000.0000.000
158A81THR0-0.0630.04223.5020.0060.0060.0000.0000.0000.000
159A82GLU00.075-0.10525.7320.0140.0140.0000.0000.0000.000
160A82GLU-1-0.942-0.80826.742-0.107-0.1070.0000.0000.0000.000
161A83ALA00.094-0.08626.6250.0090.0090.0000.0000.0000.000
162A83ALA0-0.0670.10726.217-0.001-0.0010.0000.0000.0000.000
163A84ILE00.049-0.10027.4420.0040.0040.0000.0000.0000.000
164A84ILE0-0.0990.08225.5390.0020.0020.0000.0000.0000.000
165A85ILE00.119-0.08829.0970.0070.0070.0000.0000.0000.000
166A85ILE0-0.1160.09629.6820.0000.0000.0000.0000.0000.000
167A86SER00.021-0.11231.3780.0070.0070.0000.0000.0000.000
168A86SER0-0.0800.05330.879-0.002-0.0020.0000.0000.0000.000
169A87SER00.023-0.06431.9400.0030.0030.0000.0000.0000.000
170A87SER00.0160.06631.729-0.001-0.0010.0000.0000.0000.000
171A88LEU00.001-0.11033.1060.0020.0020.0000.0000.0000.000
172A88LEU0-0.0680.10031.9530.0010.0010.0000.0000.0000.000
173A89ALA00.162-0.06934.8940.0050.0050.0000.0000.0000.000
174A89ALA0-0.0940.08936.480-0.001-0.0010.0000.0000.0000.000
175A90VAL00.045-0.10236.7790.0030.0030.0000.0000.0000.000
176A90VAL0-0.1090.09136.890-0.001-0.0010.0000.0000.0000.000
177A91GLU00.064-0.09337.4270.0010.0010.0000.0000.0000.000
178A91GLU-1-1.001-0.88036.040-0.027-0.0270.0000.0000.0000.000
179A92PHE00.158-0.05339.0080.0030.0030.0000.0000.0000.000
180A92PHE0-0.1080.06939.3670.0010.0010.0000.0000.0000.000
181A93ASP00.048-0.08340.8820.0030.0030.0000.0000.0000.000
182A93ASP-1-0.938-0.84541.708-0.029-0.0290.0000.0000.0000.000
183A94HIS00.064-0.08442.3090.0020.0020.0000.0000.0000.000
184A94HIS0-0.1740.03242.028-0.003-0.0030.0000.0000.0000.000
185A95ALA00.052-0.11543.1410.0010.0010.0000.0000.0000.000
186A95ALA0-0.0690.11142.8720.0000.0000.0000.0000.0000.000
187A96THR0-0.074-0.14744.7280.0020.0020.0000.0000.0000.000
188A96THR0-0.0280.07944.5630.0000.0000.0000.0000.0000.000
189A97GLY0-0.046-0.09746.9220.0010.0010.0000.0000.0000.000
190A98GLY0-0.028-0.01946.0700.0000.0000.0000.0000.0000.000
191A99GLU0-0.002-0.06046.299-0.001-0.0010.0000.0000.0000.000
192A99GLU-1-1.000-0.83345.918-0.009-0.0090.0000.0000.0000.000
193A100ARG00.077-0.07842.571-0.002-0.0020.0000.0000.0000.000
194A100ARG10.8491.02842.3670.0240.0240.0000.0000.0000.000
195A101VAL00.081-0.12540.2410.0020.0020.0000.0000.0000.000
196A101VAL0-0.0580.14138.4830.0000.0000.0000.0000.0000.000
197A102HIS00.081-0.10738.497-0.004-0.0040.0000.0000.0000.000
198A102HIS0-0.1600.05536.368-0.002-0.0020.0000.0000.0000.000
199A103LEU00.052-0.11734.6380.0050.0050.0000.0000.0000.000
200A103LEU0-0.0340.11433.7920.0000.0000.0000.0000.0000.000
201A104ILE00.059-0.09732.610-0.001-0.0010.0000.0000.0000.000
202A104ILE0-0.0880.09133.5280.0000.0000.0000.0000.0000.000
203A105ASP00.162-0.09131.746-0.005-0.0050.0000.0000.0000.000
204A105ASP-1-0.964-0.81532.463-0.010-0.0100.0000.0000.0000.000
205A106LEU00.031-0.10629.6260.0060.0060.0000.0000.0000.000
206A106LEU0-0.0680.11129.0670.0000.0000.0000.0000.0000.000
207A107HIS00.062-0.06325.876-0.009-0.0090.0000.0000.0000.000
208A107HIS10.7480.94724.6040.0000.0000.0000.0000.0000.000
209A108PHE00.077-0.11221.5810.0120.0120.0000.0000.0000.000
210A108PHE0-0.0670.11520.687-0.002-0.0020.0000.0000.0000.000
211A109GLU00.097-0.09621.162-0.016-0.0160.0000.0000.0000.000
212A109GLU-1-0.903-0.77421.2700.0450.0450.0000.0000.0000.000
213A110VAL00.020-0.13216.5370.0060.0060.0000.0000.0000.000
214A110VAL0-0.0400.13014.532-0.005-0.0050.0000.0000.0000.000
215A111LEU00.046-0.10916.135-0.001-0.0010.0000.0000.0000.000
216A111LEU0-0.0970.08616.1820.0060.0060.0000.0000.0000.000
217A112ASP00.120-0.11112.353-0.016-0.0160.0000.0000.0000.000
218A112ASP-1-0.933-0.81612.1850.1490.1490.0000.0000.0000.000
219A113ASN00.097-0.0909.371-0.028-0.0280.0000.0000.0000.000
220A113ASN0-0.1350.0666.903-0.064-0.0640.0000.0000.0000.000
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