FMODB

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

Last updated: 2024-07-23

All entries: 37450

Number of unique PDB entries: 7783

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FMODB ID: 66Z1Z

Calculation Name: 1F3U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1F3U

Chain ID: A

ChEMBL ID:

UniProt ID: P35269

Base Structure: X-ray

Registration Date: 2023-03-13

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 OptH
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 118
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -778490.249571
FMO2-HF: Nuclear repulsion 734570.328861
FMO2-HF: Total energy -43919.920711
FMO2-MP2: Total energy -44050.187404


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:2:ALA)


Summations of interaction energy for fragment #1(A:2: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.
-10.547-6.0511.78-3.278-2.997-0.025
Interaction energy analysis for fragmet #1(A:2:ALA)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.023
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].
3A4ARG10.9720.9593.8000.3421.633-0.021-0.634-0.6360.002
4A5GLY0-0.009-0.0056.7940.0690.0690.0000.0000.0000.000
5A6GLU-1-0.905-0.9392.529-9.962-7.0041.802-2.609-2.151-0.027
6A7LEU0-0.056-0.0155.4490.2770.2770.0000.0000.0000.000
7A8ASP-1-0.854-0.9354.942-0.145-0.042-0.001-0.007-0.0950.000
8A9LEU00.027-0.0086.3250.2340.2340.0000.0000.0000.000
9A10THR0-0.044-0.0167.9160.0920.0920.0000.0000.0000.000
10A11GLY00.0860.04410.5290.0250.0250.0000.0000.0000.000
11A12ALA0-0.002-0.01013.0800.0210.0210.0000.0000.0000.000
12A13LYS10.9470.96412.6590.3270.3270.0000.0000.0000.000
13A14GLN0-0.047-0.00513.7330.0530.0530.0000.0000.0000.000
14A15ASN0-0.058-0.02316.2080.0080.0080.0000.0000.0000.000
15A16THR00.0070.01916.0220.0290.0290.0000.0000.0000.000
16A17GLY0-0.0050.00518.528-0.021-0.0210.0000.0000.0000.000
17A18VAL00.0040.00219.4040.0150.0150.0000.0000.0000.000
18A19TRP0-0.004-0.01422.458-0.006-0.0060.0000.0000.0000.000
19A20LEU00.0080.01024.4500.0010.0010.0000.0000.0000.000
20A21VAL0-0.001-0.02126.3280.0010.0010.0000.0000.0000.000
21A22LYS10.9380.98529.0960.0440.0440.0000.0000.0000.000
22A23VAL00.0230.00230.2010.0040.0040.0000.0000.0000.000
23A24PRO0-0.0030.00932.787-0.003-0.0030.0000.0000.0000.000
24A25LYS11.0300.99830.9310.0400.0400.0000.0000.0000.000
25A26TYR00.0750.03035.2730.0010.0010.0000.0000.0000.000
26A27LEU00.0160.02134.4980.0030.0030.0000.0000.0000.000
27A28SER00.0020.00130.8700.0020.0020.0000.0000.0000.000
28A29GLN0-0.028-0.02532.150-0.001-0.0010.0000.0000.0000.000
29A30GLN0-0.044-0.02834.4440.0010.0010.0000.0000.0000.000
30A31TRP0-0.008-0.01929.1540.0020.0020.0000.0000.0000.000
31A32ALA0-0.016-0.00130.6830.0040.0040.0000.0000.0000.000
32A33LYS10.8770.95331.7270.0000.0000.0000.0000.0000.000
33A34ALA0-0.0020.01930.9500.0020.0020.0000.0000.0000.000
34A35SER00.0320.01632.1140.0020.0020.0000.0000.0000.000
35A36GLY00.0240.00532.1200.0010.0010.0000.0000.0000.000
36A37ARG10.9340.95328.930-0.068-0.0680.0000.0000.0000.000
37A38GLY00.0300.03227.8890.0040.0040.0000.0000.0000.000
38A39GLU-1-0.978-0.98129.2140.0460.0460.0000.0000.0000.000
39A40VAL00.0380.00830.703-0.003-0.0030.0000.0000.0000.000
40A41GLY00.011-0.01133.035-0.004-0.0040.0000.0000.0000.000
41A42LYS10.8930.95333.368-0.024-0.0240.0000.0000.0000.000
42A43LEU00.0240.02630.346-0.003-0.0030.0000.0000.0000.000
43A44ARG10.9460.96933.811-0.004-0.0040.0000.0000.0000.000
44A45ILE00.0230.00731.921-0.004-0.0040.0000.0000.0000.000
45A46ALA0-0.022-0.00936.5140.0030.0030.0000.0000.0000.000
46A47LYS10.9510.97434.7180.0030.0030.0000.0000.0000.000
47A48THR00.0620.02640.9240.0020.0020.0000.0000.0000.000
48A49GLN00.012-0.00143.5270.0000.0000.0000.0000.0000.000
49A50GLY0-0.0090.00543.149-0.001-0.0010.0000.0000.0000.000
50A51ARG10.8830.93842.9330.0070.0070.0000.0000.0000.000
51A52THR0-0.026-0.01436.7940.0030.0030.0000.0000.0000.000
52A53GLU-1-0.868-0.92140.243-0.008-0.0080.0000.0000.0000.000
53A54VAL00.001-0.00634.0060.0020.0020.0000.0000.0000.000
54A55SER00.0110.01737.047-0.002-0.0020.0000.0000.0000.000
55A56PHE00.0370.01832.9970.0020.0020.0000.0000.0000.000
56A57THR0-0.019-0.00336.426-0.002-0.0020.0000.0000.0000.000
57A58LEU0-0.002-0.00236.0130.0020.0020.0000.0000.0000.000
58A59ASN00.0370.01635.195-0.003-0.0030.0000.0000.0000.000
59A60GLU-1-0.895-0.96238.3510.0200.0200.0000.0000.0000.000
60A61ASP-1-0.858-0.91837.9760.0280.0280.0000.0000.0000.000
61A62LEU0-0.033-0.02334.192-0.002-0.0020.0000.0000.0000.000
62A63ALA0-0.086-0.03338.854-0.003-0.0030.0000.0000.0000.000
63A64ASN0-0.045-0.03241.925-0.003-0.0030.0000.0000.0000.000
64A65ILE00.0000.02638.6110.0000.0000.0000.0000.0000.000
65A66HIS0-0.018-0.02342.284-0.002-0.0020.0000.0000.0000.000
66A67ASP-1-0.904-0.93742.064-0.001-0.0010.0000.0000.0000.000
67A68ILE0-0.016-0.04144.8350.0010.0010.0000.0000.0000.000
68A69GLY00.0170.00748.249-0.002-0.0020.0000.0000.0000.000
69A70GLY0-0.0190.00048.8380.0000.0000.0000.0000.0000.000
70A71LYS10.8780.96046.197-0.005-0.0050.0000.0000.0000.000
71A72PRO00.0430.01850.3360.0000.0000.0000.0000.0000.000
72A73ALA00.0430.01553.6740.0010.0010.0000.0000.0000.000
73A74SER0-0.0110.02053.3370.0000.0000.0000.0000.0000.000
74A75VAL0-0.004-0.02849.4490.0010.0010.0000.0000.0000.000
75A76SER0-0.062-0.04649.1450.0000.0000.0000.0000.0000.000
76A77ALA00.0500.05546.8640.0010.0010.0000.0000.0000.000
77A78PRO00.006-0.01041.994-0.002-0.0020.0000.0000.0000.000
78A79ARG10.9430.97343.5580.0000.0000.0000.0000.0000.000
79A80GLU-1-0.919-0.95441.226-0.001-0.0010.0000.0000.0000.000
80A81HIS0-0.033-0.01538.059-0.003-0.0030.0000.0000.0000.000
81A82PRO00.0570.02838.5720.0000.0000.0000.0000.0000.000
82A83PHE00.018-0.02031.838-0.002-0.0020.0000.0000.0000.000
83A84VAL0-0.0190.00237.0930.0000.0000.0000.0000.0000.000
84A85LEU00.001-0.01434.058-0.003-0.0030.0000.0000.0000.000
85A86GLN0-0.026-0.01833.462-0.003-0.0030.0000.0000.0000.000
86A87SER00.014-0.00233.265-0.001-0.0010.0000.0000.0000.000
87A88VAL00.022-0.00226.800-0.001-0.0010.0000.0000.0000.000
88A89GLY00.0070.01328.874-0.006-0.0060.0000.0000.0000.000
89A90GLY0-0.0140.00730.171-0.004-0.0040.0000.0000.0000.000
90A91GLN0-0.002-0.03026.5290.0040.0040.0000.0000.0000.000
91A92THR0-0.0040.02321.3010.0060.0060.0000.0000.0000.000
92A93LEU0-0.027-0.01222.314-0.011-0.0110.0000.0000.0000.000
93A94THR00.0170.00517.0890.0160.0160.0000.0000.0000.000
94A95VAL00.0060.00416.313-0.001-0.0010.0000.0000.0000.000
95A96PHE0-0.014-0.00512.761-0.005-0.0050.0000.0000.0000.000
96A97THR0-0.073-0.03111.6150.0070.0070.0000.0000.0000.000
97A98GLU-1-0.865-0.93810.915-0.387-0.3870.0000.0000.0000.000
98A99SER0-0.078-0.0338.9710.0910.0910.0000.0000.0000.000
99A100SER00.041-0.01011.393-0.043-0.0430.0000.0000.0000.000
100A101SER0-0.091-0.0358.6050.0370.0370.0000.0000.0000.000
101A102ASP-1-0.855-0.9308.883-0.353-0.3530.0000.0000.0000.000
102A103LYS10.8880.9663.851-1.547-1.4030.000-0.028-0.1150.000
103A104LEU00.0540.0266.4830.1720.1720.0000.0000.0000.000
104A105SER0-0.043-0.0316.923-0.149-0.1490.0000.0000.0000.000
105A106LEU0-0.009-0.0138.9390.0490.0490.0000.0000.0000.000
106A107GLU-1-0.811-0.90011.4790.0490.0490.0000.0000.0000.000
107A108GLY0-0.029-0.02213.7390.0350.0350.0000.0000.0000.000
108A109ILE0-0.043-0.01416.827-0.029-0.0290.0000.0000.0000.000
109A110VAL0-0.029-0.02120.0380.0210.0210.0000.0000.0000.000
110A111VAL0-0.009-0.00323.321-0.003-0.0030.0000.0000.0000.000
111A112GLN0-0.052-0.02125.8990.0050.0050.0000.0000.0000.000
112A113ARG10.9620.99727.8240.0720.0720.0000.0000.0000.000
113A114ALA00.0250.01030.1130.0040.0040.0000.0000.0000.000
114A115GLU-1-0.910-0.94632.123-0.038-0.0380.0000.0000.0000.000
115A116CYS0-0.045-0.00334.1030.0040.0040.0000.0000.0000.000
116A117ARG10.9000.93135.8270.0270.0270.0000.0000.0000.000
117A118PRO00.011-0.00739.4400.0020.0020.0000.0000.0000.000
118A119ALA0-0.0010.01641.2430.0000.0000.0000.0000.0000.000