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: JLZR9

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 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 153
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -1585699.977265
FMO2-HF: Nuclear repulsion 1523079.397423
FMO2-HF: Total energy -62620.579842
FMO2-MP2: Total energy -62803.292174


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.
-10.703-3.0545.507-4.774-8.382-0.036
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 : -0.013 / q_NPA : -0.005
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].
3A3ARG10.9220.9502.599-3.113-0.5130.955-1.574-1.981-0.006
4A4VAL0-0.0170.0004.8860.2920.350-0.001-0.007-0.0500.000
5A5THR0-0.019-0.0028.260-0.088-0.0880.0000.0000.0000.000
6A6ASN00.0710.03911.5540.0200.0200.0000.0000.0000.000
7A7CYS0-0.036-0.00214.966-0.032-0.0320.0000.0000.0000.000
8A8ILE00.0150.00918.4290.0200.0200.0000.0000.0000.000
9A9VAL00.0080.00421.204-0.006-0.0060.0000.0000.0000.000
10A10VAL0-0.043-0.03424.2080.0070.0070.0000.0000.0000.000
11A11ASP-1-0.762-0.88227.377-0.033-0.0330.0000.0000.0000.000
12A12HIS0-0.047-0.01530.8090.0030.0030.0000.0000.0000.000
13A13ASP-1-0.852-0.90532.095-0.040-0.0400.0000.0000.0000.000
14A14GLN0-0.069-0.02930.9170.0050.0050.0000.0000.0000.000
15A15VAL00.014-0.00324.403-0.006-0.0060.0000.0000.0000.000
16A16LEU0-0.0290.01724.6610.0070.0070.0000.0000.0000.000
17A17LEU0-0.026-0.01822.251-0.007-0.0070.0000.0000.0000.000
18A18LEU00.0280.02020.2510.0070.0070.0000.0000.0000.000
19A19GLN0-0.022-0.00522.686-0.007-0.0070.0000.0000.0000.000
20A20LYS10.9881.00516.275-0.159-0.1590.0000.0000.0000.000
21A21PRO00.0430.00021.960-0.011-0.0110.0000.0000.0000.000
22A22ARG10.9000.94424.471-0.138-0.1380.0000.0000.0000.000
23A23ARG10.9320.96827.239-0.060-0.0600.0000.0000.0000.000
24A24GLY00.0170.02523.197-0.005-0.0050.0000.0000.0000.000
25A25TRP0-0.010-0.01517.057-0.008-0.0080.0000.0000.0000.000
26A26TRP0-0.014-0.01721.9160.0130.0130.0000.0000.0000.000
27A27VAL0-0.013-0.00817.137-0.004-0.0040.0000.0000.0000.000
28A28ALA00.0240.01217.8320.0050.0050.0000.0000.0000.000
29A29PRO00.0120.01417.5180.0000.0000.0000.0000.0000.000
30A30GLY0-0.022-0.03215.165-0.038-0.0380.0000.0000.0000.000
31A31GLY00.0310.03013.0770.0440.0440.0000.0000.0000.000
32A32LYS10.8630.9148.361-0.898-0.8980.0000.0000.0000.000
33A33MET0-0.022-0.0028.037-0.060-0.0600.0000.0000.0000.000
34A34GLU-1-0.885-0.9429.2750.1040.1040.0000.0000.0000.000
35A35ALA0-0.072-0.04711.191-0.098-0.0980.0000.0000.0000.000
36A36GLY0-0.011-0.01812.2470.0260.0260.0000.0000.0000.000
37A37GLU-1-0.767-0.81712.698-0.083-0.0830.0000.0000.0000.000
38A38SER0-0.051-0.05912.302-0.063-0.0630.0000.0000.0000.000
39A39ILE00.008-0.02510.1910.0220.0220.0000.0000.0000.000
40A40LEU00.0130.00912.7100.0220.0220.0000.0000.0000.000
41A41GLU-1-0.832-0.88116.135-0.113-0.1130.0000.0000.0000.000
42A42THR0-0.016-0.02111.327-0.004-0.0040.0000.0000.0000.000
43A43VAL0-0.032-0.00814.4760.0320.0320.0000.0000.0000.000
44A44LYS10.8470.91615.8460.0990.0990.0000.0000.0000.000
45A45ARG10.7730.86014.645-0.009-0.0090.0000.0000.0000.000
46A46GLU-1-0.778-0.87413.6740.1090.1090.0000.0000.0000.000
47A47TYR00.0140.00417.1750.0150.0150.0000.0000.0000.000
48A48TRP0-0.0160.01419.4080.0130.0130.0000.0000.0000.000
49A49GLU-1-0.901-0.95119.6040.0800.0800.0000.0000.0000.000
50A50GLU-1-0.848-0.91718.8590.0760.0760.0000.0000.0000.000
51A51THR0-0.019-0.05421.5560.0010.0010.0000.0000.0000.000
52A52GLY0-0.0020.01524.486-0.001-0.0010.0000.0000.0000.000
53A53ILE0-0.065-0.02725.438-0.005-0.0050.0000.0000.0000.000
54A54THR00.0120.00424.262-0.003-0.0030.0000.0000.0000.000
55A55VAL00.0210.00320.708-0.002-0.0020.0000.0000.0000.000
56A56LYS10.8420.89623.8420.0300.0300.0000.0000.0000.000
57A57ASN0-0.039-0.04224.058-0.004-0.0040.0000.0000.0000.000
58A58PRO0-0.0160.02019.6300.0000.0000.0000.0000.0000.000
59A59GLU-1-0.852-0.91920.330-0.136-0.1360.0000.0000.0000.000
60A60LEU0-0.047-0.02512.924-0.002-0.0020.0000.0000.0000.000
61A61LYS10.7650.85116.4680.1520.1520.0000.0000.0000.000
62A62GLY00.0220.01014.4990.0080.0080.0000.0000.0000.000
63A63ILE0-0.040-0.0159.213-0.018-0.0180.0000.0000.0000.000
64A64PHE00.0310.0049.1370.0330.0330.0000.0000.0000.000
65A65SER0-0.006-0.0054.935-0.012-0.0120.0000.0000.0000.000
66A66MET0-0.049-0.0226.2040.2970.2970.0000.0000.0000.000
67A67VAL00.0190.0006.275-0.082-0.0820.0000.0000.0000.000
68A68ILE00.0060.0168.1120.1170.1170.0000.0000.0000.000
69A69PHE0-0.052-0.0419.789-0.027-0.0270.0000.0000.0000.000
70A70ASP-1-0.808-0.91812.3360.1580.1580.0000.0000.0000.000
71A71GLU-1-0.971-0.98814.9180.0880.0880.0000.0000.0000.000
72A72GLY0-0.030-0.00717.003-0.011-0.0110.0000.0000.0000.000
73A73LYS10.8680.93811.858-0.079-0.0790.0000.0000.0000.000
74A74ILE00.0280.0116.3180.0530.0530.0000.0000.0000.000
75A75VAL0-0.050-0.0279.6020.0260.0260.0000.0000.0000.000
76A76SER0-0.019-0.0145.6160.3780.3780.0000.0000.0000.000
77A77GLU-1-0.865-0.9162.861-3.864-2.4530.231-0.383-1.259-0.001
78A78TRP0-0.058-0.0222.369-3.830-0.8283.342-2.861-3.484-0.030
79A79MET00.0180.0172.197-0.4150.1350.9810.060-1.5910.001
80A80LEU0-0.031-0.0134.4970.1610.189-0.001-0.009-0.0170.000
81A81PHE0-0.003-0.0116.449-0.019-0.0190.0000.0000.0000.000
82A82THR00.003-0.00410.7640.0420.0420.0000.0000.0000.000
83A83PHE00.029-0.00913.417-0.008-0.0080.0000.0000.0000.000
84A84LYS10.8540.93117.2830.1160.1160.0000.0000.0000.000
85A85ALA00.016-0.00621.032-0.004-0.0040.0000.0000.0000.000
86A86THR0-0.009-0.01324.0830.0000.0000.0000.0000.0000.000
87A87GLU-1-0.862-0.90627.876-0.044-0.0440.0000.0000.0000.000
88A88HIS0-0.095-0.06826.963-0.004-0.0040.0000.0000.0000.000
89A89GLU-1-0.820-0.88528.278-0.028-0.0280.0000.0000.0000.000
90A90GLY00.0200.01228.7820.0000.0000.0000.0000.0000.000
91A91GLU-1-0.925-0.96630.7880.0030.0030.0000.0000.0000.000
92A92MET0-0.044-0.00828.1550.0010.0010.0000.0000.0000.000
93A93LEU00.0020.00525.7020.0040.0040.0000.0000.0000.000
94A94LYS10.9240.95028.514-0.036-0.0360.0000.0000.0000.000
95A95GLN0-0.091-0.06025.889-0.008-0.0080.0000.0000.0000.000
96A96SER00.0560.05421.2770.0060.0060.0000.0000.0000.000
97A97PRO0-0.036-0.02621.137-0.002-0.0020.0000.0000.0000.000
98A98GLU-1-0.864-0.93017.6180.2420.2420.0000.0000.0000.000
99A99GLY0-0.029-0.05020.643-0.001-0.0010.0000.0000.0000.000
100A100LYS10.7980.92323.679-0.038-0.0380.0000.0000.0000.000
101A101LEU00.0270.02123.363-0.004-0.0040.0000.0000.0000.000
102A102GLU-1-0.837-0.92526.9540.0160.0160.0000.0000.0000.000
103A103TRP00.0730.04327.707-0.004-0.0040.0000.0000.0000.000
104A104LYS10.7930.89627.935-0.002-0.0020.0000.0000.0000.000
105A105LYS10.8850.91729.9190.0050.0050.0000.0000.0000.000
106A106LYS10.8410.89228.4270.0490.0490.0000.0000.0000.000
107A107ASP-1-0.860-0.93328.883-0.051-0.0510.0000.0000.0000.000
108A108GLU-1-0.823-0.89231.201-0.010-0.0100.0000.0000.0000.000
109A109VAL0-0.010-0.00824.5300.0040.0040.0000.0000.0000.000
110A110LEU0-0.023-0.01124.8390.0000.0000.0000.0000.0000.000
111A111GLU-1-0.887-0.93826.713-0.033-0.0330.0000.0000.0000.000
112A112LEU0-0.070-0.00625.8190.0090.0090.0000.0000.0000.000
113A113PRO0-0.029-0.01425.411-0.005-0.0050.0000.0000.0000.000
114A114MET00.003-0.00420.4130.0030.0030.0000.0000.0000.000
115A115ALA00.0360.03116.6820.0010.0010.0000.0000.0000.000
116A116ALA00.020-0.00318.722-0.016-0.0160.0000.0000.0000.000
117A117GLY00.0350.00715.949-0.010-0.0100.0000.0000.0000.000
118A118ASP-1-0.836-0.93515.496-0.118-0.1180.0000.0000.0000.000
119A119LYS10.8540.91717.5420.0330.0330.0000.0000.0000.000
120A120TRP0-0.014-0.00718.7100.0050.0050.0000.0000.0000.000
121A121ILE00.0050.02114.007-0.003-0.0030.0000.0000.0000.000
122A122PHE00.031-0.00518.2160.0020.0020.0000.0000.0000.000
123A123LYS10.9340.97121.3950.0900.0900.0000.0000.0000.000
124A124HIS00.0230.02720.0940.0100.0100.0000.0000.0000.000
125A125VAL0-0.012-0.00918.4300.0030.0030.0000.0000.0000.000
126A126LEU0-0.032-0.01821.7940.0080.0080.0000.0000.0000.000
127A127HIS0-0.033-0.01725.1390.0020.0020.0000.0000.0000.000
128A128SER0-0.070-0.03023.465-0.002-0.0020.0000.0000.0000.000
129A129ASP-1-0.766-0.87123.539-0.111-0.1110.0000.0000.0000.000
130A130ARG10.8680.94222.3190.1390.1390.0000.0000.0000.000
131A131LEU00.0260.02416.4930.0000.0000.0000.0000.0000.000
132A132LEU0-0.043-0.01216.1780.0130.0130.0000.0000.0000.000
133A133TYR00.0260.01213.047-0.035-0.0350.0000.0000.0000.000
134A134GLY00.0390.00411.9030.0540.0540.0000.0000.0000.000
135A135THR0-0.084-0.0408.783-0.105-0.1050.0000.0000.0000.000
136A136PHE00.0050.02010.5170.0960.0960.0000.0000.0000.000
137A137HIS00.0160.02110.616-0.081-0.0810.0000.0000.0000.000
138A138TYR00.016-0.00411.5590.0360.0360.0000.0000.0000.000
139A139THR00.0870.04413.3220.0070.0070.0000.0000.0000.000
140A140PRO00.020-0.00613.3900.0100.0100.0000.0000.0000.000
141A141ASP-1-0.949-0.96314.4670.1890.1890.0000.0000.0000.000
142A142PHE0-0.091-0.05111.107-0.020-0.0200.0000.0000.0000.000
143A143GLU-1-0.926-0.95016.089-0.014-0.0140.0000.0000.0000.000
144A144LEU0-0.069-0.04315.117-0.010-0.0100.0000.0000.0000.000
145A145LEU00.0140.01815.282-0.003-0.0030.0000.0000.0000.000
146A146SER0-0.030-0.02016.123-0.013-0.0130.0000.0000.0000.000
147A147TYR00.000-0.00914.792-0.020-0.0200.0000.0000.0000.000
148A148ARG10.8740.93811.2180.4150.4150.0000.0000.0000.000
149A149LEU0-0.008-0.01114.740-0.036-0.0360.0000.0000.0000.000
150A150ASP-1-0.879-0.91016.912-0.209-0.2090.0000.0000.0000.000
151A151PRO00.001-0.01617.770-0.018-0.0180.0000.0000.0000.000
152A152GLU-1-0.928-0.96420.746-0.157-0.1570.0000.0000.0000.000
153A153PRO0-0.086-0.03620.9670.0170.0170.0000.0000.0000.000