FMODB

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

Last updated: 2025-04-23

All entries: 37539

Number of unique PDB entries: 7791

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FMODB ID: 72N2K

Calculation Name: 1VQR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VQR

Chain ID: A

ChEMBL ID:

UniProt ID: Q0PBQ7

Base Structure: X-ray

Registration Date: 2023-06-22

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 286
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -4108439.499394
FMO2-HF: Nuclear repulsion 3996341.456183
FMO2-HF: Total energy -112098.043211
FMO2-MP2: Total energy -112426.681766


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:0:HIS)


Summations of interaction energy for fragment #1(A:0:HIS)
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.
-13.278-12.61812.039-7-5.698-0.054
Interaction energy analysis for fragmet #1(A:0:HIS)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.012
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].
3A2ILE0-0.004-0.0233.151-2.3620.0150.073-1.343-1.1070.002
4A3GLY00.018-0.0014.5100.6430.733-0.001-0.007-0.0820.000
5A4ASP-1-0.819-0.8891.894-14.001-16.26011.961-5.531-4.171-0.056
6A5MET00.0270.0073.7190.6851.1200.007-0.119-0.3230.000
7A6ASN00.0120.0085.3850.1670.184-0.0010.000-0.0150.000
8A7GLU-1-0.737-0.8437.920-0.254-0.2540.0000.0000.0000.000
9A8LEU0-0.022-0.0075.7820.1160.1160.0000.0000.0000.000
10A9LEU00.0030.0128.929-0.045-0.0450.0000.0000.0000.000
11A10LEU0-0.0150.00511.237-0.071-0.0710.0000.0000.0000.000
12A11LYS10.8400.89012.340-0.226-0.2260.0000.0000.0000.000
13A12SER0-0.120-0.06013.5940.0070.0070.0000.0000.0000.000
14A13VAL00.0080.00015.383-0.018-0.0180.0000.0000.0000.000
15A14GLU-1-0.782-0.87216.0360.1350.1350.0000.0000.0000.000
16A15VAL0-0.0190.00319.340-0.049-0.0490.0000.0000.0000.000
17A16LEU0-0.004-0.01019.7670.0380.0380.0000.0000.0000.000
18A17PRO00.0060.02023.238-0.031-0.0310.0000.0000.0000.000
19A18PRO00.0260.00526.2670.0080.0080.0000.0000.0000.000
20A19LEU00.0250.00227.6250.0220.0220.0000.0000.0000.000
21A20PRO00.021-0.00629.992-0.018-0.0180.0000.0000.0000.000
22A21ASP-1-0.822-0.87733.1380.1590.1590.0000.0000.0000.000
23A22THR00.011-0.02331.690-0.014-0.0140.0000.0000.0000.000
24A23VAL00.0080.01233.137-0.014-0.0140.0000.0000.0000.000
25A24SER0-0.039-0.02835.809-0.012-0.0120.0000.0000.0000.000
26A25LYS10.8280.89236.943-0.166-0.1660.0000.0000.0000.000
27A26LEU00.0380.02036.894-0.010-0.0100.0000.0000.0000.000
28A27ARG10.9820.98639.500-0.129-0.1290.0000.0000.0000.000
29A28LYS10.7810.89241.234-0.111-0.1110.0000.0000.0000.000
30A29TYR00.0460.02242.823-0.007-0.0070.0000.0000.0000.000
31A30VAL00.016-0.00741.513-0.006-0.0060.0000.0000.0000.000
32A31SER0-0.076-0.05144.603-0.004-0.0040.0000.0000.0000.000
33A32GLU-1-0.845-0.90547.0450.0950.0950.0000.0000.0000.000
34A33ALA0-0.0140.01147.696-0.004-0.0040.0000.0000.0000.000
35A34ASN0-0.105-0.05148.295-0.003-0.0030.0000.0000.0000.000
36A35SER00.0270.00551.659-0.002-0.0020.0000.0000.0000.000
37A36ASN0-0.053-0.02149.954-0.001-0.0010.0000.0000.0000.000
38A37ILE00.0110.00743.5860.0030.0030.0000.0000.0000.000
39A38GLU-1-0.828-0.88745.2290.0510.0510.0000.0000.0000.000
40A39THR00.021-0.01342.0110.0050.0050.0000.0000.0000.000
41A40MET00.014-0.01141.0850.0050.0050.0000.0000.0000.000
42A41LYS10.8040.87841.341-0.080-0.0800.0000.0000.0000.000
43A42VAL00.0040.00637.5110.0080.0080.0000.0000.0000.000
44A43ALA00.0220.00137.1060.0080.0080.0000.0000.0000.000
45A44GLU-1-0.826-0.88236.5030.0980.0980.0000.0000.0000.000
46A45ILE0-0.030-0.00836.1230.0090.0090.0000.0000.0000.000
47A46ILE0-0.002-0.00931.7400.0120.0120.0000.0000.0000.000
48A47SER0-0.047-0.04331.9630.0060.0060.0000.0000.0000.000
49A48SER00.009-0.00632.150-0.001-0.0010.0000.0000.0000.000
50A49ASP-1-0.749-0.83728.3820.2310.2310.0000.0000.0000.000
51A50PRO00.0150.00024.751-0.011-0.0110.0000.0000.0000.000
52A51LEU0-0.0010.01322.619-0.002-0.0020.0000.0000.0000.000
53A52MET0-0.010-0.00925.165-0.020-0.0200.0000.0000.0000.000
54A53THR0-0.034-0.01426.793-0.024-0.0240.0000.0000.0000.000
55A54ALA00.0190.00522.455-0.019-0.0190.0000.0000.0000.000
56A55LYS10.7910.89120.852-0.226-0.2260.0000.0000.0000.000
57A56LEU00.0120.00025.698-0.019-0.0190.0000.0000.0000.000
58A57LEU00.0120.01026.716-0.016-0.0160.0000.0000.0000.000
59A58GLN00.0350.03821.4540.0050.0050.0000.0000.0000.000
60A59LEU0-0.056-0.02425.485-0.018-0.0180.0000.0000.0000.000
61A60ALA00.008-0.00728.489-0.013-0.0130.0000.0000.0000.000
62A61ASN0-0.014-0.01526.903-0.022-0.0220.0000.0000.0000.000
63A62SER00.0260.02227.506-0.024-0.0240.0000.0000.0000.000
64A63PRO00.008-0.01227.2500.0020.0020.0000.0000.0000.000
65A64TYR0-0.077-0.02630.277-0.002-0.0020.0000.0000.0000.000
66A65TYR00.014-0.00831.9150.0050.0050.0000.0000.0000.000
67A66GLY0-0.023-0.00133.2750.0000.0000.0000.0000.0000.000
68A67PHE0-0.0170.00633.006-0.003-0.0030.0000.0000.0000.000
69A68THR0-0.025-0.02927.0420.0040.0040.0000.0000.0000.000
70A69ARG10.7800.85922.7870.1090.1090.0000.0000.0000.000
71A70GLU-1-0.904-0.95328.168-0.048-0.0480.0000.0000.0000.000
72A71ILE0-0.087-0.03030.5100.0090.0090.0000.0000.0000.000
73A72THR00.000-0.01129.3960.0060.0060.0000.0000.0000.000
74A73THR0-0.015-0.02330.8220.0110.0110.0000.0000.0000.000
75A74ILE00.0640.02131.089-0.004-0.0040.0000.0000.0000.000
76A75ASN00.0220.00734.2850.0040.0040.0000.0000.0000.000
77A76GLN00.0370.05234.3470.0040.0040.0000.0000.0000.000
78A77VAL00.0370.02231.367-0.003-0.0030.0000.0000.0000.000
79A78ILE0-0.027-0.01534.3250.0000.0000.0000.0000.0000.000
80A79THR0-0.076-0.04737.454-0.002-0.0020.0000.0000.0000.000
81A80LEU0-0.0370.00333.878-0.003-0.0030.0000.0000.0000.000
82A81LEU0-0.0040.00631.839-0.001-0.0010.0000.0000.0000.000
83A82GLY00.0430.04036.3040.0010.0010.0000.0000.0000.000
84A83VAL00.008-0.01838.0900.0060.0060.0000.0000.0000.000
85A84GLY00.0040.00938.8590.0070.0070.0000.0000.0000.000
86A85ASN0-0.003-0.01735.0390.0100.0100.0000.0000.0000.000
87A86ILE00.0290.02434.0960.0090.0090.0000.0000.0000.000
88A87ILE0-0.012-0.00734.9190.0120.0120.0000.0000.0000.000
89A88ASN0-0.034-0.02536.0960.0110.0110.0000.0000.0000.000
90A89ILE0-0.0090.01029.8750.0070.0070.0000.0000.0000.000
91A90VAL0-0.013-0.01931.7930.0150.0150.0000.0000.0000.000
92A91MET0-0.076-0.03333.3950.0120.0120.0000.0000.0000.000
93A92ALA0-0.0250.00731.216-0.002-0.0020.0000.0000.0000.000
94A93ASP-1-0.886-0.94931.3730.2350.2350.0000.0000.0000.000
95A94SER0-0.050-0.03126.013-0.014-0.0140.0000.0000.0000.000
96A95ILE00.0410.02027.9330.0270.0270.0000.0000.0000.000
97A96ARG10.9050.94925.469-0.310-0.3100.0000.0000.0000.000
98A97ASP-1-0.849-0.90922.6770.4320.4320.0000.0000.0000.000
99A98ASN0-0.009-0.01821.7950.0250.0250.0000.0000.0000.000
100A99PHE00.0410.03918.7530.0590.0590.0000.0000.0000.000
101A100LYS10.8120.89020.966-0.570-0.5700.0000.0000.0000.000
102A101ILE00.0020.00521.8330.0260.0260.0000.0000.0000.000
103A102ASP-1-0.792-0.87222.8420.4670.4670.0000.0000.0000.000
104A103VAL00.002-0.00621.5920.0450.0450.0000.0000.0000.000
105A104SER0-0.031-0.03023.0170.0140.0140.0000.0000.0000.000
106A105PRO0-0.011-0.00218.867-0.003-0.0030.0000.0000.0000.000
107A106TYR0-0.034-0.05916.4690.0500.0500.0000.0000.0000.000
108A107GLY00.0360.02521.701-0.041-0.0410.0000.0000.0000.000
109A108LEU0-0.062-0.01223.757-0.047-0.0470.0000.0000.0000.000
110A109ASN00.0210.00226.7300.0090.0090.0000.0000.0000.000
111A110THR00.0590.00526.410-0.018-0.0180.0000.0000.0000.000
112A111GLN00.0090.01028.272-0.014-0.0140.0000.0000.0000.000
113A112ASN0-0.001-0.01431.863-0.024-0.0240.0000.0000.0000.000
114A113PHE00.0640.03224.332-0.013-0.0130.0000.0000.0000.000
115A114LEU00.0350.02027.294-0.015-0.0150.0000.0000.0000.000
116A115LYS10.8050.91330.339-0.210-0.2100.0000.0000.0000.000
117A116THR00.0420.01130.907-0.018-0.0180.0000.0000.0000.000
118A117CYS0-0.035-0.01028.178-0.008-0.0080.0000.0000.0000.000
119A118ASN00.0590.03630.765-0.018-0.0180.0000.0000.0000.000
120A119GLU-1-0.911-0.94934.1700.1560.1560.0000.0000.0000.000
121A120GLU-1-0.758-0.85029.2180.1640.1640.0000.0000.0000.000
122A121ALA00.0110.00232.772-0.014-0.0140.0000.0000.0000.000
123A122THR0-0.047-0.03834.208-0.014-0.0140.0000.0000.0000.000
124A123PHE0-0.029-0.01835.157-0.010-0.0100.0000.0000.0000.000
125A124ILE00.0040.00831.794-0.010-0.0100.0000.0000.0000.000
126A125ALA0-0.0040.00136.395-0.010-0.0100.0000.0000.0000.000
127A126ASN0-0.044-0.02839.155-0.012-0.0120.0000.0000.0000.000
128A127TRP0-0.037-0.02735.221-0.004-0.0040.0000.0000.0000.000
129A128LEU00.0270.00336.614-0.007-0.0070.0000.0000.0000.000
130A129ASN0-0.001-0.00440.632-0.006-0.0060.0000.0000.0000.000
131A130ASP-1-0.932-0.95642.4690.0410.0410.0000.0000.0000.000
132A131GLU-1-0.829-0.89742.3310.0330.0330.0000.0000.0000.000
133A132ASP-1-0.836-0.92839.3560.0100.0100.0000.0000.0000.000
134A133LYS11.0001.01239.486-0.038-0.0380.0000.0000.0000.000
135A134LYS10.9140.96438.234-0.003-0.0030.0000.0000.0000.000
136A135LEU00.0310.02633.7470.0010.0010.0000.0000.0000.000
137A136SER00.007-0.01334.7920.0050.0050.0000.0000.0000.000
138A137HIS0-0.041-0.03735.1100.0050.0050.0000.0000.0000.000
139A138LEU00.0460.03329.6260.0030.0030.0000.0000.0000.000
140A139LEU00.005-0.00230.1900.0060.0060.0000.0000.0000.000
141A140VAL00.0320.02530.4230.0110.0110.0000.0000.0000.000
142A141PRO00.0160.00228.7160.0160.0160.0000.0000.0000.000
143A142CYS0-0.058-0.01826.2430.0080.0080.0000.0000.0000.000
144A143ALA00.0360.01925.5710.0140.0140.0000.0000.0000.000
145A144MET0-0.0180.00026.0350.0300.0300.0000.0000.0000.000
146A145LEU00.009-0.00222.5810.0300.0300.0000.0000.0000.000
147A146LEU0-0.004-0.00421.3030.0280.0280.0000.0000.0000.000
148A147ARG10.7070.80321.661-0.172-0.1720.0000.0000.0000.000
149A148LEU00.0060.00020.1080.0420.0420.0000.0000.0000.000
150A149GLY00.0110.01117.5990.0450.0450.0000.0000.0000.000
151A150ILE00.0390.01716.9070.0750.0750.0000.0000.0000.000
152A151VAL0-0.0130.01718.7470.0640.0640.0000.0000.0000.000
153A152ILE0-0.017-0.00114.5140.0500.0500.0000.0000.0000.000
154A153PHE00.0340.01411.3930.1040.1040.0000.0000.0000.000
155A154SER00.008-0.00914.9390.1380.1380.0000.0000.0000.000
156A155ASN00.0460.03516.8260.0460.0460.0000.0000.0000.000
157A156PHE00.0120.0078.8480.0280.0280.0000.0000.0000.000
158A157LEU00.0220.00812.6380.2040.2040.0000.0000.0000.000
159A158ILE0-0.022-0.00914.6220.0520.0520.0000.0000.0000.000
160A159GLN0-0.106-0.06215.0960.0110.0110.0000.0000.0000.000
161A160ASN0-0.108-0.06210.9460.3410.3410.0000.0000.0000.000
162A161HIS0-0.038-0.01514.0450.0980.0980.0000.0000.0000.000
163A162LYS10.9130.9598.582-3.652-3.6520.0000.0000.0000.000
164A163ASP-1-0.797-0.88815.0240.8500.8500.0000.0000.0000.000
165A164LYS10.8360.90217.616-0.825-0.8250.0000.0000.0000.000
166A165ASP-1-0.865-0.92916.1521.1361.1360.0000.0000.0000.000
167A166PHE0-0.030-0.00814.252-0.068-0.0680.0000.0000.0000.000
168A167LEU0-0.0080.00316.800-0.100-0.1000.0000.0000.0000.000
169A168ALA0-0.031-0.01520.413-0.078-0.0780.0000.0000.0000.000
170A169PHE0-0.0030.00115.666-0.077-0.0770.0000.0000.0000.000
171A170LEU0-0.020-0.00819.071-0.078-0.0780.0000.0000.0000.000
172A171ASN0-0.023-0.02620.386-0.077-0.0770.0000.0000.0000.000
173A172LYS10.8670.94221.768-0.531-0.5310.0000.0000.0000.000
174A173ASN0-0.047-0.02518.493-0.101-0.1010.0000.0000.0000.000
175A174GLU-1-0.933-0.95321.9680.2910.2910.0000.0000.0000.000
176A175ASN0-0.0050.00819.108-0.006-0.0060.0000.0000.0000.000
177A176LEU00.0330.00718.5060.0690.0690.0000.0000.0000.000
178A177ALA00.0390.02215.5610.0940.0940.0000.0000.0000.000
179A178LEU00.0070.01114.2010.0660.0660.0000.0000.0000.000
180A179ALA00.0590.02613.7570.1430.1430.0000.0000.0000.000
181A180GLU-1-0.778-0.84412.4950.8160.8160.0000.0000.0000.000
182A181ASN0-0.055-0.0469.6900.2290.2290.0000.0000.0000.000
183A182GLU-1-0.916-0.9428.8661.7701.7700.0000.0000.0000.000
184A183PHE00.002-0.0029.2850.5530.5530.0000.0000.0000.000
185A184LEU0-0.078-0.0427.1480.6800.6800.0000.0000.0000.000
186A185GLY00.0180.0195.4670.2890.2890.0000.0000.0000.000
187A186VAL0-0.039-0.0166.523-0.778-0.7780.0000.0000.0000.000
188A187ASP-1-0.761-0.8428.8890.4480.4480.0000.0000.0000.000
189A188HIS10.8590.87912.609-0.535-0.5350.0000.0000.0000.000
190A189ILE0-0.028-0.01514.713-0.043-0.0430.0000.0000.0000.000
191A190SER0-0.016-0.04112.534-0.089-0.0890.0000.0000.0000.000
192A191PHE0-0.026-0.01210.996-0.061-0.0610.0000.0000.0000.000
193A192LEU0-0.020-0.00412.980-0.043-0.0430.0000.0000.0000.000
194A193GLY00.0380.01416.622-0.028-0.0280.0000.0000.0000.000
195A194PHE0-0.048-0.01811.885-0.049-0.0490.0000.0000.0000.000
196A195LEU0-0.017-0.00114.891-0.023-0.0230.0000.0000.0000.000
197A196LEU00.010-0.00216.295-0.011-0.0110.0000.0000.0000.000
198A197HIS00.0370.02817.9620.0190.0190.0000.0000.0000.000
199A198ARG10.7810.86312.6850.3050.3050.0000.0000.0000.000
200A199TRP0-0.060-0.04618.1930.0180.0180.0000.0000.0000.000
201A200ASN0-0.052-0.02121.135-0.003-0.0030.0000.0000.0000.000
202A201PHE00.0470.01022.8640.0150.0150.0000.0000.0000.000
203A202ASP-1-0.776-0.90024.872-0.060-0.0600.0000.0000.0000.000
204A203ASP-1-0.816-0.87424.586-0.126-0.1260.0000.0000.0000.000
205A204VAL0-0.050-0.02125.6660.0000.0000.0000.0000.0000.000
206A205LEU00.0020.01324.6220.0100.0100.0000.0000.0000.000
207A206ILE00.0100.01520.4080.0170.0170.0000.0000.0000.000
208A207GLU-1-0.763-0.86622.328-0.101-0.1010.0000.0000.0000.000
209A208SER0-0.042-0.03724.0220.0070.0070.0000.0000.0000.000
210A209ILE0-0.0030.00120.5150.0140.0140.0000.0000.0000.000
211A210CYS0-0.052-0.02819.6540.0130.0130.0000.0000.0000.000
212A211PHE0-0.001-0.00220.9900.0010.0010.0000.0000.0000.000
213A212VAL0-0.0200.00322.4350.0030.0030.0000.0000.0000.000
214A213ARG10.8030.86821.906-0.141-0.1410.0000.0000.0000.000
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