FMODB

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

Last updated: 2024-07-23

All entries: 37478

Number of unique PDB entries: 7783

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FMODB ID: MVZQZ

Calculation Name: 3O3V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3O3V

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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

DOI:


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 333
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -5178289.604175
FMO2-HF: Nuclear repulsion 5050335.815786
FMO2-HF: Total energy -127953.788389
FMO2-MP2: Total energy -128328.785397


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:41:GLU)


Summations of interaction energy for fragment #1(A:41:GLU)
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.
-64.472-60.7280.031-1.688-2.0880.008
Interaction energy analysis for fragmet #1(A:41:GLU)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : -1 / q_Mulliken : -0.852 / q_NPA : -0.924
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].
3A43LEU00.0340.0203.8000.8532.830-0.021-1.036-0.9210.005
4A44SER00.0390.0036.584-0.781-0.7810.0000.0000.0000.000
5A45THR0-0.002-0.0023.897-6.588-5.9340.012-0.290-0.3760.002
6A46LEU00.0190.0254.494-2.307-2.169-0.001-0.009-0.1270.000
7A47ILE00.019-0.0015.951-3.294-3.2940.0000.0000.0000.000
8A48HIS0-0.019-0.0089.357-2.223-2.2230.0000.0000.0000.000
9A49GLN0-0.027-0.0267.679-0.495-0.4950.0000.0000.0000.000
10A50ARG10.8400.8829.535-28.504-28.5040.0000.0000.0000.000
11A51MET0-0.0260.00711.419-1.654-1.6540.0000.0000.0000.000
12A52GLN0-0.025-0.00512.693-0.977-0.9770.0000.0000.0000.000
13A53GLU-1-0.849-0.90812.05322.49822.4980.0000.0000.0000.000
14A54ALA0-0.042-0.02515.051-1.223-1.2230.0000.0000.0000.000
15A55LYS10.8430.92217.221-18.096-18.0960.0000.0000.0000.000
16A56VAL00.0270.00318.012-0.835-0.8350.0000.0000.0000.000
17A57PRO0-0.053-0.01919.8460.5060.5060.0000.0000.0000.000
18A58ALA00.0100.02121.1030.2770.2770.0000.0000.0000.000
19A59LEU00.000-0.00914.4230.0590.0590.0000.0000.0000.000
20A60SER0-0.008-0.00418.3600.2670.2670.0000.0000.0000.000
21A61VAL0-0.004-0.00613.736-0.117-0.1170.0000.0000.0000.000
22A62SER0-0.041-0.04416.7360.2600.2600.0000.0000.0000.000
23A63VAL00.001-0.00312.6110.0430.0430.0000.0000.0000.000
24A64THR0-0.014-0.00715.8100.2100.2100.0000.0000.0000.000
25A65ILE00.0680.02113.741-0.026-0.0260.0000.0000.0000.000
26A66LYS10.9160.95717.029-14.454-14.4540.0000.0000.0000.000
27A67GLY00.0250.01919.827-0.223-0.2230.0000.0000.0000.000
28A68VAL0-0.0220.01316.234-0.241-0.2410.0000.0000.0000.000
29A69ARG10.8700.92317.656-12.931-12.9310.0000.0000.0000.000
30A70GLN0-0.0070.01911.5320.7930.7930.0000.0000.0000.000
31A71ARG10.8700.89415.929-13.029-13.0290.0000.0000.0000.000
32A72PHE0-0.050-0.03610.8431.0191.0190.0000.0000.0000.000
33A73VAL00.0230.02815.679-0.369-0.3690.0000.0000.0000.000
34A74TYR00.010-0.00512.3770.8520.8520.0000.0000.0000.000
35A75GLY00.0480.02218.301-0.466-0.4660.0000.0000.0000.000
36A76VAL0-0.027-0.01520.846-0.309-0.3090.0000.0000.0000.000
37A77ALA00.0200.01224.5970.0810.0810.0000.0000.0000.000
38A78ASP-1-0.769-0.85526.8209.5339.5330.0000.0000.0000.000
39A79VAL0-0.032-0.02726.4810.1110.1110.0000.0000.0000.000
40A80ALA0-0.0180.00328.993-0.015-0.0150.0000.0000.0000.000
41A81SER0-0.045-0.05632.610-0.084-0.0840.0000.0000.0000.000
42A82GLN0-0.032-0.01229.0090.2150.2150.0000.0000.0000.000
43A83LYS10.9500.99929.217-9.572-9.5720.0000.0000.0000.000
44A84ALA00.0410.00225.0300.3140.3140.0000.0000.0000.000
45A85ASN0-0.047-0.02420.787-0.928-0.9280.0000.0000.0000.000
46A86THR0-0.002-0.00523.6740.1670.1670.0000.0000.0000.000
47A87LEU00.015-0.00822.3300.1390.1390.0000.0000.0000.000
48A88ASP-1-0.893-0.95025.41510.18510.1850.0000.0000.0000.000
49A89THR0-0.107-0.03425.727-0.285-0.2850.0000.0000.0000.000
50A90VAL00.0120.00327.2070.2410.2410.0000.0000.0000.000
51A91TYR0-0.023-0.02922.9460.2590.2590.0000.0000.0000.000
52A92GLU-1-0.787-0.86427.8039.2729.2720.0000.0000.0000.000
53A93LEU00.002-0.02026.3630.4530.4530.0000.0000.0000.000
54A94GLY00.0710.04027.1340.3460.3460.0000.0000.0000.000
55A95SER0-0.033-0.00828.018-0.363-0.3630.0000.0000.0000.000
56A96MET0-0.0360.01823.0160.0220.0220.0000.0000.0000.000
57A97SER0-0.006-0.01927.775-0.099-0.0990.0000.0000.0000.000
58A98LYS10.8360.92031.030-9.690-9.6900.0000.0000.0000.000
59A99ALA00.0390.03929.225-0.258-0.2580.0000.0000.0000.000
60A100PHE0-0.022-0.01329.012-0.201-0.2010.0000.0000.0000.000
61A101THR0-0.001-0.02133.606-0.267-0.2670.0000.0000.0000.000
62A102GLY00.0150.00434.796-0.230-0.2300.0000.0000.0000.000
63A103LEU0-0.0160.00233.374-0.171-0.1710.0000.0000.0000.000
64A104VAL00.0110.00335.905-0.204-0.2040.0000.0000.0000.000
65A105VAL00.0180.00939.046-0.222-0.2220.0000.0000.0000.000
66A106GLN0-0.011-0.02337.019-0.318-0.3180.0000.0000.0000.000
67A107ILE0-0.018-0.00138.070-0.127-0.1270.0000.0000.0000.000
68A108LEU0-0.013-0.00641.397-0.182-0.1820.0000.0000.0000.000
69A109ILE0-0.014-0.01341.614-0.164-0.1640.0000.0000.0000.000
70A110GLN0-0.073-0.02541.992-0.025-0.0250.0000.0000.0000.000
71A111GLU-1-0.859-0.90744.1026.6366.6360.0000.0000.0000.000
72A112GLY0-0.044-0.00847.091-0.158-0.1580.0000.0000.0000.000
73A113ARG10.8430.91047.743-6.392-6.3920.0000.0000.0000.000
74A114LEU0-0.0200.01444.226-0.048-0.0480.0000.0000.0000.000
75A115ARG10.9570.96746.378-6.095-6.0950.0000.0000.0000.000
76A116GLN00.0280.00640.4540.1010.1010.0000.0000.0000.000
77A117GLY00.008-0.00144.8110.0230.0230.0000.0000.0000.000
78A118ASP-1-0.789-0.87847.9526.1656.1650.0000.0000.0000.000
79A119ASP-1-0.828-0.92948.6526.0846.0840.0000.0000.0000.000
80A120ILE0-0.003-0.00646.1760.0200.0200.0000.0000.0000.000
81A121ILE0-0.049-0.02749.477-0.039-0.0390.0000.0000.0000.000
82A122THR0-0.036-0.01652.838-0.052-0.0520.0000.0000.0000.000
83A123TYR0-0.033-0.03248.967-0.054-0.0540.0000.0000.0000.000
84A124LEU0-0.033-0.02446.8770.0290.0290.0000.0000.0000.000
85A125PRO00.0500.04251.363-0.009-0.0090.0000.0000.0000.000
86A126GLU-1-0.882-0.95552.6505.8225.8220.0000.0000.0000.000
87A127MET0-0.0190.02546.7840.0200.0200.0000.0000.0000.000
88A128ARG10.8340.92051.845-5.607-5.6070.0000.0000.0000.000
89A129LEU00.0510.03046.7590.0490.0490.0000.0000.0000.000
90A130ASN00.0250.02250.684-0.161-0.1610.0000.0000.0000.000
91A131TYR0-0.0020.03347.5840.1050.1050.0000.0000.0000.000
92A132GLN0-0.021-0.01750.603-0.215-0.2150.0000.0000.0000.000
93A133GLY00.0180.01553.086-0.027-0.0270.0000.0000.0000.000
94A134LYS10.9410.97055.716-5.573-5.5730.0000.0000.0000.000
95A135PRO00.0470.01254.0550.0970.0970.0000.0000.0000.000
96A136ALA0-0.048-0.03149.816-0.034-0.0340.0000.0000.0000.000
97A137SER0-0.020-0.00751.434-0.026-0.0260.0000.0000.0000.000
98A138LEU0-0.001-0.01045.3120.1130.1130.0000.0000.0000.000
99A139THR00.0110.00345.817-0.072-0.0720.0000.0000.0000.000
100A140VAL00.022-0.00143.0060.1600.1600.0000.0000.0000.000
101A141ALA00.0340.00541.6050.2140.2140.0000.0000.0000.000
102A142ASP-1-0.781-0.87140.5457.2107.2100.0000.0000.0000.000
103A143PHE0-0.037-0.02740.3100.1980.1980.0000.0000.0000.000
104A144LEU00.0030.00837.5950.2300.2300.0000.0000.0000.000
105A145TYR00.0090.02135.6530.2360.2360.0000.0000.0000.000
106A146HIS0-0.0240.00933.5160.0280.0280.0000.0000.0000.000
107A147THR00.0110.01037.2920.1180.1180.0000.0000.0000.000
108A148SER0-0.007-0.01540.115-0.169-0.1690.0000.0000.0000.000
109A149GLY00.0540.02341.035-0.173-0.1730.0000.0000.0000.000
110A150LEU0-0.011-0.01040.925-0.123-0.1230.0000.0000.0000.000
111A151PRO00.0240.02340.5350.2230.2230.0000.0000.0000.000
112A152PHE00.0350.02533.7120.0500.0500.0000.0000.0000.000
113A153SER00.0070.00138.8000.1300.1300.0000.0000.0000.000
114A154THR0-0.040-0.03940.422-0.002-0.0020.0000.0000.0000.000
115A155LEU0-0.0190.00333.886-0.048-0.0480.0000.0000.0000.000
116A156ALA00.0600.02538.294-0.008-0.0080.0000.0000.0000.000
117A157ARG10.7900.87839.840-6.817-6.8170.0000.0000.0000.000
118A158LEU0-0.015-0.02339.946-0.131-0.1310.0000.0000.0000.000
119A159GLU-1-0.945-0.98435.5078.6658.6650.0000.0000.0000.000
120A160ASN0-0.021-0.00239.2490.0300.0300.0000.0000.0000.000
121A161PRO00.001-0.00541.523-0.103-0.1030.0000.0000.0000.000
122A162MET0-0.061-0.02043.987-0.162-0.1620.0000.0000.0000.000
123A163PRO00.0050.00247.5100.0020.0020.0000.0000.0000.000
124A164GLY00.0400.01949.790-0.037-0.0370.0000.0000.0000.000
125A165SER0-0.024-0.01748.857-0.088-0.0880.0000.0000.0000.000
126A166ALA00.0500.05548.6890.1190.1190.0000.0000.0000.000
127A167VAL00.0900.02343.839-0.034-0.0340.0000.0000.0000.000
128A168ALA00.0220.01246.8720.0230.0230.0000.0000.0000.000
129A169GLN00.015-0.00949.556-0.053-0.0530.0000.0000.0000.000
130A170GLN0-0.0280.00044.449-0.049-0.0490.0000.0000.0000.000
131A171LEU0-0.015-0.02143.6540.0630.0630.0000.0000.0000.000
132A172ARG10.8780.94147.840-5.608-5.6080.0000.0000.0000.000
133A173ASN0-0.085-0.04651.455-0.018-0.0180.0000.0000.0000.000
134A174GLU-1-0.783-0.85545.5916.7736.7730.0000.0000.0000.000
135A175ASN0-0.030-0.03048.395-0.129-0.1290.0000.0000.0000.000
136A176LEU0-0.010-0.01545.3410.1310.1310.0000.0000.0000.000
137A177LEU0-0.017-0.01840.381-0.075-0.0750.0000.0000.0000.000
138A178PHE0-0.075-0.05039.5180.0020.0020.0000.0000.0000.000
139A179ALA00.0350.01945.106-0.041-0.0410.0000.0000.0000.000
140A180PRO00.008-0.00444.7260.1410.1410.0000.0000.0000.000
141A181GLY00.0400.00842.615-0.097-0.0970.0000.0000.0000.000
142A182ALA0-0.062-0.00942.6830.0770.0770.0000.0000.0000.000
143A183LYS10.9310.95138.652-7.743-7.7430.0000.0000.0000.000
144A184PHE00.0540.03831.104-0.029-0.0290.0000.0000.0000.000
145A185SER0-0.046-0.03035.3080.1500.1500.0000.0000.0000.000
146A186TYR0-0.026-0.00230.414-0.160-0.1600.0000.0000.0000.000
147A187ALA00.0340.01533.9380.0110.0110.0000.0000.0000.000
148A188SER00.009-0.01633.523-0.013-0.0130.0000.0000.0000.000
149A189ALA00.0660.03335.174-0.029-0.0290.0000.0000.0000.000
150A190ASN00.0220.03237.111-0.392-0.3920.0000.0000.0000.000
151A191TYR00.002-0.05235.033-0.070-0.0700.0000.0000.0000.000
152A192ASP-1-0.737-0.85937.9408.0468.0460.0000.0000.0000.000
153A193VAL0-0.021-0.00340.268-0.177-0.1770.0000.0000.0000.000
154A194LEU0-0.0030.00238.222-0.138-0.1380.0000.0000.0000.000
155A195GLY00.0290.01541.062-0.063-0.0630.0000.0000.0000.000
156A196ALA00.0090.00441.949-0.119-0.1190.0000.0000.0000.000
157A197VAL0-0.0020.00444.531-0.147-0.1470.0000.0000.0000.000
158A198ILE0-0.0100.00340.274-0.107-0.1070.0000.0000.0000.000
159A199GLU-1-0.795-0.86944.8796.6876.6870.0000.0000.0000.000
160A200ASN0-0.046-0.01547.165-0.151-0.1510.0000.0000.0000.000
161A201VAL0-0.0030.00247.720-0.109-0.1090.0000.0000.0000.000
162A202THR0-0.083-0.06845.895-0.085-0.0850.0000.0000.0000.000
163A203GLY00.0020.01549.213-0.095-0.0950.0000.0000.0000.000
164A204LYS10.8120.91947.554-6.483-6.4830.0000.0000.0000.000
165A205THR0-0.034-0.04745.7870.1290.1290.0000.0000.0000.000
166A206PHE00.026-0.00837.2790.0780.0780.0000.0000.0000.000
167A207THR0-0.021-0.03640.5180.0790.0790.0000.0000.0000.000
168A208GLU-1-0.807-0.87641.5616.5386.5380.0000.0000.0000.000
169A209VAL00.0130.01841.9720.0500.0500.0000.0000.0000.000
170A210ILE0-0.028-0.00936.3910.1150.1150.0000.0000.0000.000
171A211ALA0-0.013-0.00138.6850.1530.1530.0000.0000.0000.000
172A212GLU-1-0.905-0.95940.3446.6986.6980.0000.0000.0000.000
173A213ARG10.7920.85840.711-7.003-7.0030.0000.0000.0000.000
174A214LEU00.001-0.00334.4320.1270.1270.0000.0000.0000.000
175A215THR00.010-0.00234.4380.0260.0260.0000.0000.0000.000
176A216GLN00.0100.01436.2740.0180.0180.0000.0000.0000.000
177A217PRO0-0.048-0.01238.4590.0420.0420.0000.0000.0000.000
178A218LEU0-0.039-0.02832.5400.1030.1030.0000.0000.0000.000
179A219GLY00.0060.02033.7750.2230.2230.0000.0000.0000.000
180A220MET0-0.140-0.04330.0530.1360.1360.0000.0000.0000.000
181A221SER0-0.005-0.01033.307-0.162-0.1620.0000.0000.0000.000
182A222ALA0-0.003-0.00531.183-0.179-0.1790.0000.0000.0000.000
183A223THR0-0.063-0.03731.3430.1660.1660.0000.0000.0000.000
184A224VAL0-0.005-0.00233.189-0.293-0.2930.0000.0000.0000.000
185A225ALA00.0190.01535.1580.2080.2080.0000.0000.0000.000
186A226VAL0-0.0150.00636.323-0.202-0.2020.0000.0000.0000.000
187A227LYS10.8710.91038.880-7.303-7.3030.0000.0000.0000.000
188A228GLY0-0.005-0.01641.530-0.129-0.1290.0000.0000.0000.000
189A229ASP-1-0.940-0.95340.4757.2157.2150.0000.0000.0000.000
190A230GLU-1-0.772-0.86840.6797.3387.3380.0000.0000.0000.000
191A231ILE0-0.026-0.01538.1540.2200.2200.0000.0000.0000.000
192A232ILE00.0210.01134.681-0.038-0.0380.0000.0000.0000.000
193A233VAL00.0220.00435.8600.1580.1580.0000.0000.0000.000
194A234ASN00.009-0.01231.2790.1170.1170.0000.0000.0000.000
195A235LYS10.7880.90930.658-8.880-8.8800.0000.0000.0000.000
196A236ALA0-0.013-0.00527.252-0.072-0.0720.0000.0000.0000.000
197A237SER0-0.034-0.04029.253-0.324-0.3240.0000.0000.0000.000
198A238GLY00.0470.01528.4100.4180.4180.0000.0000.0000.000
199A239TYR0-0.061-0.05326.566-0.266-0.2660.0000.0000.0000.000
200A240LYS10.9780.99127.493-9.209-9.2090.0000.0000.0000.000
201A241LEU00.005-0.01322.794-0.134-0.1340.0000.0000.0000.000
202A242GLY0-0.0260.04426.811-0.229-0.2290.0000.0000.0000.000
203A243PHE00.059-0.02028.770-0.288-0.2880.0000.0000.0000.000
204A244GLY00.0190.00327.1640.5010.5010.0000.0000.0000.000
205A245LYS10.9370.96825.156-11.979-11.9790.0000.0000.0000.000
206A246PRO00.0070.02627.583-0.072-0.0720.0000.0000.0000.000
207A247VAL00.0200.00230.8080.1520.1520.0000.0000.0000.000
208A248LEU0-0.020-0.01932.220-0.231-0.2310.0000.0000.0000.000
209A249PHE0-0.041-0.02332.775-0.079-0.0790.0000.0000.0000.000
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