FMO DATABASE

FMODB ID: 52J7Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-412129.271455
FMO2-HF: Nuclear repulsion	385507.613584
FMO2-HF: Total energy	-26621.657871
FMO2-MP2: Total energy	-26700.730855

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.
-12.799	-6.851	9.112	-4.301	-10.758	-0.009

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 : -0.040 / q_NPA : -0.026

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	0.019	-0.006	2.585	-5.284	-1.511	3.131	-2.082	-4.822	-0.016
4	A	4	LEU	0	-0.068	-0.037	2.385	-0.844	0.525	2.754	-0.832	-3.291	-0.003
5	A	5	TRP	0	-0.047	-0.004	2.345	-6.551	-5.745	3.227	-1.387	-2.645	0.010
6	A	6	SER	0	0.048	-0.009	6.085	0.010	0.010	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.851	0.904	9.729	0.388	0.388	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.028	0.001	12.216	0.067	0.067	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.822	-0.874	7.359	-0.151	-0.151	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.016	-0.003	9.481	0.199	0.199	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.023	0.010	10.861	0.075	0.075	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.827	-0.910	11.059	0.206	0.206	0.000	0.000	0.000	0.000
13	A	13	TRP	0	-0.018	-0.009	8.250	-0.040	-0.040	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.011	0.007	10.649	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.893	-0.939	13.907	0.113	0.113	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.124	-0.062	11.323	0.045	0.045	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.058	-0.026	11.768	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.059	-0.035	14.619	-0.058	-0.058	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.053	-0.026	16.024	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.086	0.031	17.726	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.832	-0.894	18.643	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	HIS	0	-0.035	-0.025	18.554	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.755	0.864	14.631	-0.051	-0.051	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.867	-0.927	18.088	-0.070	-0.070	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.850	0.921	20.846	0.063	0.063	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.002	-0.016	14.904	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.836	-0.926	16.014	-0.172	-0.172	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.925	-0.959	17.980	-0.154	-0.154	0.000	0.000	0.000	0.000
29	A	29	HIS	0	-0.099	-0.050	19.882	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.912	-0.945	17.305	-0.355	-0.355	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.033	-0.013	13.601	-0.074	-0.074	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.862	-0.930	10.026	-0.940	-0.940	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.002	-0.024	7.514	0.103	0.103	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.034	-0.032	8.237	0.042	0.042	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.014	-0.006	9.063	0.241	0.241	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.001	0.010	9.219	0.135	0.135	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.051	-0.036	9.441	0.120	0.120	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.039	-0.016	12.341	0.075	0.075	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.025	0.019	14.963	0.034	0.034	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.010	-0.043	17.428	0.043	0.043	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.777	0.854	20.641	0.056	0.056	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.799	-0.888	22.703	-0.058	-0.058	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.771	-0.841	20.021	-0.179	-0.179	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.024	0.000	15.019	0.008	0.008	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.076	-0.032	20.700	0.015	0.015	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.924	-0.954	24.006	-0.125	-0.125	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.049	0.027	17.780	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.002	0.007	21.676	0.010	0.010	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.015	0.026	18.824	0.020	0.020	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.003	-0.013	22.306	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.774	0.870	24.302	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.045	0.009	23.566	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.022	0.008	22.793	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	HIS	0	0.023	0.020	20.361	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.914	0.954	18.694	0.035	0.035	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.853	-0.926	17.973	0.041	0.041	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.037	-0.012	17.400	0.023	0.023	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.048	0.036	13.291	0.030	0.030	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.784	-0.887	13.190	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.827	0.909	13.906	-0.124	-0.124	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.021	0.020	11.288	0.042	0.042	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.019	0.008	9.015	0.051	0.051	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.764	0.863	9.732	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.081	-0.039	11.244	0.008	0.008	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.097	-0.027	4.863	0.268	0.268	0.000	0.000	0.000	0.000

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