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: N9M7Q

Calculation Name: 3FK9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FK9

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K704

Base Structure: X-ray

Registration Date: 2023-09-20

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 153
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -1580803.798874
FMO2-HF: Nuclear repulsion 1518183.643046
FMO2-HF: Total energy -62620.155828
FMO2-MP2: Total energy -62802.810979


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:LEU)


Summations of interaction energy for fragment #1(A:1:LEU)
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.
-10.837-3.1454.265-4.267-7.687-0.028
Interaction energy analysis for fragmet #1(A:1:LEU)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.004
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].
3A3ARG10.9900.9872.785-3.678-0.4780.509-1.696-2.013-0.003
4A4VAL0-0.0160.0014.7400.2940.367-0.001-0.010-0.0610.000
5A5THR0-0.0170.0028.158-0.114-0.1140.0000.0000.0000.000
6A6ASN00.0850.04111.2810.0290.0290.0000.0000.0000.000
7A7CYS0-0.042-0.01114.676-0.038-0.0380.0000.0000.0000.000
8A8ILE00.0070.01518.0370.0200.0200.0000.0000.0000.000
9A9VAL00.014-0.00120.998-0.010-0.0100.0000.0000.0000.000
10A10VAL0-0.034-0.02824.1360.0070.0070.0000.0000.0000.000
11A11ASP-1-0.769-0.87927.361-0.019-0.0190.0000.0000.0000.000
12A12HIS0-0.045-0.01930.6870.0020.0020.0000.0000.0000.000
13A13ASP-1-0.860-0.91332.029-0.032-0.0320.0000.0000.0000.000
14A14GLN0-0.027-0.01430.6200.0050.0050.0000.0000.0000.000
15A15VAL00.006-0.00824.323-0.006-0.0060.0000.0000.0000.000
16A16LEU0-0.0310.01424.4260.0070.0070.0000.0000.0000.000
17A17LEU0-0.033-0.01522.017-0.005-0.0050.0000.0000.0000.000
18A18LEU00.0370.02420.0340.0040.0040.0000.0000.0000.000
19A19GLN0-0.070-0.02122.338-0.006-0.0060.0000.0000.0000.000
20A20LYS10.9891.00015.976-0.196-0.1960.0000.0000.0000.000
21A21PRO00.0490.00921.715-0.017-0.0170.0000.0000.0000.000
22A22ARG10.8960.94024.194-0.162-0.1620.0000.0000.0000.000
23A23ARG10.9280.97426.868-0.073-0.0730.0000.0000.0000.000
24A24GLY00.0380.03522.873-0.004-0.0040.0000.0000.0000.000
25A25TRP0-0.014-0.02516.870-0.008-0.0080.0000.0000.0000.000
26A26TRP0-0.010-0.01321.6730.0160.0160.0000.0000.0000.000
27A27VAL0-0.016-0.01016.870-0.007-0.0070.0000.0000.0000.000
28A28ALA00.0090.00117.4400.0020.0020.0000.0000.0000.000
29A29PRO00.0180.01917.3880.0080.0080.0000.0000.0000.000
30A30GLY0-0.033-0.03414.872-0.047-0.0470.0000.0000.0000.000
31A31GLY00.0530.04112.7330.0460.0460.0000.0000.0000.000
32A32LYS10.8260.8857.569-1.375-1.3750.0000.0000.0000.000
33A33MET0-0.0060.0017.638-0.079-0.0790.0000.0000.0000.000
34A34GLU-1-0.926-0.9499.2670.2820.2820.0000.0000.0000.000
35A35ALA0-0.078-0.06410.801-0.093-0.0930.0000.0000.0000.000
36A36GLY0-0.020-0.01511.6870.0270.0270.0000.0000.0000.000
37A37GLU-1-0.730-0.79412.362-0.015-0.0150.0000.0000.0000.000
38A38SER0-0.073-0.07212.225-0.061-0.0610.0000.0000.0000.000
39A39ILE00.005-0.0329.8140.0180.0180.0000.0000.0000.000
40A40LEU0-0.019-0.00412.3710.0250.0250.0000.0000.0000.000
41A41GLU-1-0.833-0.89215.840-0.081-0.0810.0000.0000.0000.000
42A42THR0-0.011-0.01410.993-0.007-0.0070.0000.0000.0000.000
43A43VAL0-0.0080.01014.1720.0360.0360.0000.0000.0000.000
44A44LYS10.8800.93715.5280.0800.0800.0000.0000.0000.000
45A45ARG10.7840.87013.920-0.088-0.0880.0000.0000.0000.000
46A46GLU-1-0.808-0.90013.3550.1930.1930.0000.0000.0000.000
47A47TYR00.0140.00116.8490.0130.0130.0000.0000.0000.000
48A48TRP0-0.0200.01219.1220.0140.0140.0000.0000.0000.000
49A49GLU-1-0.898-0.95418.8450.1480.1480.0000.0000.0000.000
50A50GLU-1-0.859-0.91618.4160.1290.1290.0000.0000.0000.000
51A51THR0-0.029-0.05721.232-0.004-0.0040.0000.0000.0000.000
52A52GLY0-0.029-0.00224.069-0.004-0.0040.0000.0000.0000.000
53A53ILE0-0.063-0.02925.039-0.007-0.0070.0000.0000.0000.000
54A54THR00.0210.01423.939-0.001-0.0010.0000.0000.0000.000
55A55VAL00.0180.00520.751-0.004-0.0040.0000.0000.0000.000
56A56LYS10.8570.90923.9390.0190.0190.0000.0000.0000.000
57A57ASN0-0.035-0.04023.884-0.003-0.0030.0000.0000.0000.000
58A58PRO0-0.0090.02019.203-0.004-0.0040.0000.0000.0000.000
59A59GLU-1-0.855-0.91819.919-0.127-0.1270.0000.0000.0000.000
60A60LEU0-0.041-0.02112.7670.0000.0000.0000.0000.0000.000
61A61LYS10.7890.86916.2850.1440.1440.0000.0000.0000.000
62A62GLY00.0330.02614.5370.0020.0020.0000.0000.0000.000
63A63ILE0-0.033-0.0078.977-0.017-0.0170.0000.0000.0000.000
64A64PHE00.0440.0129.4510.0330.0330.0000.0000.0000.000
65A65SER00.0000.0005.169-0.070-0.0700.0000.0000.0000.000
66A66MET0-0.069-0.0336.3270.2760.2760.0000.0000.0000.000
67A67VAL00.0470.0146.429-0.147-0.1470.0000.0000.0000.000
68A68ILE00.0030.0158.4920.1430.1430.0000.0000.0000.000
69A69PHE0-0.062-0.06010.162-0.062-0.0620.0000.0000.0000.000
70A70ASP-1-0.825-0.94312.7490.1520.1520.0000.0000.0000.000
71A71GLU-1-0.936-0.95615.2290.0440.0440.0000.0000.0000.000
72A72GLY0-0.047-0.02217.184-0.011-0.0110.0000.0000.0000.000
73A73LYS10.8850.95211.8860.0310.0310.0000.0000.0000.000
74A74ILE00.0230.0066.7530.0690.0690.0000.0000.0000.000
75A75VAL0-0.038-0.0139.669-0.012-0.0120.0000.0000.0000.000
76A76SER0-0.018-0.0206.0750.3870.3870.0000.0000.0000.000
77A77GLU-1-0.863-0.9262.829-3.026-2.1430.208-0.206-0.885-0.001
78A78TRP0-0.082-0.0212.217-4.062-1.0952.919-2.617-3.268-0.024
79A79MET00.0130.0122.351-0.4400.1090.6310.265-1.4440.000
80A80LEU0-0.022-0.0044.9440.2100.230-0.001-0.003-0.0160.000
81A81PHE0-0.023-0.0206.241-0.034-0.0340.0000.0000.0000.000
82A82THR00.010-0.00410.8510.0470.0470.0000.0000.0000.000
83A83PHE00.025-0.01313.085-0.014-0.0140.0000.0000.0000.000
84A84LYS10.8650.93217.2920.1110.1110.0000.0000.0000.000
85A85ALA00.014-0.00921.019-0.003-0.0030.0000.0000.0000.000
86A86THR0-0.017-0.01723.7630.0020.0020.0000.0000.0000.000
87A87GLU-1-0.865-0.90827.516-0.033-0.0330.0000.0000.0000.000
88A88HIS0-0.127-0.09526.738-0.002-0.0020.0000.0000.0000.000
89A89GLU-1-0.863-0.91328.079-0.008-0.0080.0000.0000.0000.000
90A90GLY00.0300.01328.6380.0020.0020.0000.0000.0000.000
91A91GLU-1-0.951-0.97530.7320.0170.0170.0000.0000.0000.000
92A92MET0-0.016-0.00227.7720.0030.0030.0000.0000.0000.000
93A93LEU00.0170.02025.6320.0020.0020.0000.0000.0000.000
94A94LYS10.9160.94728.777-0.056-0.0560.0000.0000.0000.000
95A95GLN0-0.105-0.05825.848-0.011-0.0110.0000.0000.0000.000
96A96SER00.0990.07621.7250.0060.0060.0000.0000.0000.000
97A97PRO0-0.032-0.02521.157-0.006-0.0060.0000.0000.0000.000
98A98GLU-1-0.854-0.92517.6280.3060.3060.0000.0000.0000.000
99A99GLY0-0.044-0.04720.730-0.003-0.0030.0000.0000.0000.000
100A100LYS10.8110.92023.763-0.059-0.0590.0000.0000.0000.000
101A101LEU00.0380.02823.252-0.004-0.0040.0000.0000.0000.000
102A102GLU-1-0.844-0.93026.7860.0300.0300.0000.0000.0000.000
103A103TRP00.0680.04027.653-0.004-0.0040.0000.0000.0000.000
104A104LYS10.8190.91527.672-0.018-0.0180.0000.0000.0000.000
105A105LYS10.8850.91830.005-0.005-0.0050.0000.0000.0000.000
106A106LYS10.8590.91128.5060.0410.0410.0000.0000.0000.000
107A107ASP-1-0.886-0.93729.562-0.040-0.0400.0000.0000.0000.000
108A108GLU-1-0.848-0.91231.4020.0000.0000.0000.0000.0000.000
109A109VAL0-0.018-0.00624.7780.0040.0040.0000.0000.0000.000
110A110LEU0-0.030-0.02724.9040.0010.0010.0000.0000.0000.000
111A111GLU-1-0.896-0.93827.004-0.024-0.0240.0000.0000.0000.000
112A112LEU0-0.088-0.01625.7390.0090.0090.0000.0000.0000.000
113A113PRO0-0.018-0.01224.920-0.006-0.0060.0000.0000.0000.000
114A114MET00.001-0.00620.3280.0040.0040.0000.0000.0000.000
115A115ALA00.0420.03916.583-0.002-0.0020.0000.0000.0000.000
116A116ALA00.029-0.00418.587-0.016-0.0160.0000.0000.0000.000
117A117GLY00.023-0.00315.910-0.012-0.0120.0000.0000.0000.000
118A118ASP-1-0.850-0.93415.652-0.087-0.0870.0000.0000.0000.000
119A119LYS10.8460.92417.7760.0230.0230.0000.0000.0000.000
120A120TRP0-0.017-0.01318.9530.0010.0010.0000.0000.0000.000
121A121ILE00.0200.02614.304-0.002-0.0020.0000.0000.0000.000
122A122PHE00.030-0.00318.6130.0000.0000.0000.0000.0000.000
123A123LYS10.9470.97921.5470.0890.0890.0000.0000.0000.000
124A124HIS0-0.0010.00520.2470.0100.0100.0000.0000.0000.000
125A125VAL0-0.024-0.03118.4320.0050.0050.0000.0000.0000.000
126A126LEU0-0.035-0.00921.8290.0080.0080.0000.0000.0000.000
127A127HIS0-0.021-0.01125.0620.0030.0030.0000.0000.0000.000
128A128SER0-0.0080.01123.094-0.001-0.0010.0000.0000.0000.000
129A129ASP-1-0.788-0.87923.701-0.106-0.1060.0000.0000.0000.000
130A130ARG10.8670.92922.6480.1340.1340.0000.0000.0000.000
131A131LEU00.0040.01016.7780.0030.0030.0000.0000.0000.000
132A132LEU0-0.060-0.02016.6890.0070.0070.0000.0000.0000.000
133A133TYR00.0210.00113.149-0.037-0.0370.0000.0000.0000.000
134A134GLY00.025-0.00612.3650.0480.0480.0000.0000.0000.000
135A135THR0-0.089-0.0399.138-0.094-0.0940.0000.0000.0000.000
136A136PHE00.0030.01710.7010.0990.0990.0000.0000.0000.000
137A137HIS00.0270.02210.993-0.100-0.1000.0000.0000.0000.000
138A138TYR00.0370.01011.7490.0470.0470.0000.0000.0000.000
139A139THR00.0790.05113.561-0.001-0.0010.0000.0000.0000.000
140A140PRO00.0250.00113.6060.0150.0150.0000.0000.0000.000
141A141ASP-1-0.942-0.95614.6900.2080.2080.0000.0000.0000.000
142A142PHE0-0.116-0.06610.906-0.013-0.0130.0000.0000.0000.000
143A143GLU-1-0.925-0.94516.165-0.007-0.0070.0000.0000.0000.000
144A144LEU0-0.080-0.05815.626-0.014-0.0140.0000.0000.0000.000
145A145LEU00.0140.01015.5170.0040.0040.0000.0000.0000.000
146A146SER0-0.033-0.02516.679-0.012-0.0120.0000.0000.0000.000
147A147TYR00.001-0.01515.059-0.020-0.0200.0000.0000.0000.000
148A148ARG10.8880.95911.4070.4530.4530.0000.0000.0000.000
149A149LEU00.000-0.00614.980-0.037-0.0370.0000.0000.0000.000
150A150ASP-1-0.877-0.90617.132-0.221-0.2210.0000.0000.0000.000
151A151PRO00.003-0.01318.063-0.016-0.0160.0000.0000.0000.000
152A152GLU-1-0.935-0.96921.098-0.161-0.1610.0000.0000.0000.000
153A153PRO0-0.077-0.02921.3910.0170.0170.0000.0000.0000.000