FMO DATABASE

FMODB ID: 49J2N

Calculation Name: 2F3N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F3N

Chain ID: A

ChEMBL ID:

UniProt ID: Q9JLU4

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:

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	65
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-411117.128031
FMO2-HF: Nuclear repulsion	384495.604177
FMO2-HF: Total energy	-26621.523855
FMO2-MP2: Total energy	-26700.638183

3D Structure

Snapshot

Ligand structure

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/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-9.786	-2.06	6.17	-3.936	-9.96	-0.013

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.042 / q_NPA : -0.032

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

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

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].
3	A	3	GLN	0	0.015	0.000	2.632	-5.504	-1.101	2.234	-2.136	-4.501	-0.015
4	A	4	LEU	0	-0.072	-0.045	2.273	-0.841	0.596	3.730	-1.107	-4.060	-0.002
5	A	5	TRP	0	-0.051	-0.007	3.063	-3.158	-1.425	0.207	-0.688	-1.252	0.004
6	A	6	SER	0	0.048	-0.012	6.199	0.062	0.062	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.847	0.896	9.707	0.367	0.367	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.031	-0.012	12.309	0.066	0.066	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.811	-0.859	7.384	-0.313	-0.313	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.001	0.007	9.509	0.163	0.163	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.005	0.000	10.718	0.103	0.103	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.814	-0.898	10.914	0.145	0.145	0.000	0.000	0.000	0.000
13	A	13	TRP	0	0.000	-0.004	8.366	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.003	0.008	10.500	0.022	0.022	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.885	-0.934	13.718	0.079	0.079	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.128	-0.060	11.416	0.048	0.048	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.081	-0.039	12.004	0.012	0.012	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.060	-0.037	14.845	-0.048	-0.048	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.032	-0.016	16.136	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.092	0.031	17.647	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.870	-0.907	18.569	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	22	HIS	0	-0.026	-0.033	18.579	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.805	0.883	14.537	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.861	-0.919	18.062	-0.100	-0.100	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.862	0.936	20.948	0.082	0.082	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.001	-0.019	14.825	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.882	-0.955	16.679	-0.229	-0.229	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.917	-0.960	17.954	-0.176	-0.176	0.000	0.000	0.000	0.000
29	A	29	HIS	0	-0.126	-0.061	19.949	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.933	-0.947	17.012	-0.359	-0.359	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.025	0.002	13.352	-0.056	-0.056	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.877	-0.947	9.993	-0.913	-0.913	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.011	-0.012	7.460	0.100	0.100	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.050	-0.039	7.971	0.100	0.100	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.019	-0.007	8.697	0.248	0.248	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.022	0.000	8.970	0.149	0.149	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.040	-0.024	9.336	0.120	0.120	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.031	-0.013	12.208	0.077	0.077	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.021	0.022	15.150	0.038	0.038	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.010	-0.043	17.266	0.043	0.043	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.843	0.902	20.509	0.046	0.046	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.855	-0.941	22.763	-0.063	-0.063	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.737	-0.816	20.067	-0.179	-0.179	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.030	0.000	15.390	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.086	-0.036	20.975	0.011	0.011	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.907	-0.932	23.890	-0.129	-0.129	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.018	0.012	17.928	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.030	-0.013	22.046	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.025	0.021	19.071	0.019	0.019	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.005	-0.016	22.551	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.791	0.886	24.587	0.006	0.006	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.050	0.008	23.718	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.029	0.018	22.981	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	HIS	0	0.017	0.014	20.562	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.931	0.962	18.858	0.039	0.039	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.931	-0.963	18.375	0.031	0.031	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.035	-0.020	17.514	0.023	0.023	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.038	0.031	13.737	0.028	0.028	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.782	-0.879	13.409	0.017	0.017	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.828	0.902	13.982	-0.111	-0.111	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.001	0.005	11.347	0.047	0.047	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.031	0.016	8.999	0.044	0.044	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.834	0.901	9.615	-0.062	-0.062	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.100	-0.050	11.176	0.023	0.023	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.068	-0.002	4.722	0.188	0.341	-0.001	-0.005	-0.147	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)