FMO DATABASE

FMODB ID: K9GY3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-410984.478132
FMO2-HF: Nuclear repulsion	384363.511835
FMO2-HF: Total energy	-26620.966297
FMO2-MP2: Total energy	-26700.098479

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.
-7.792	-4.903	13.918	-5.114	-11.695	-0.022

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 : -0.035 / q_NPA : -0.029

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	0.008	-0.003	2.022	-6.676	-2.896	4.070	-2.822	-5.029	-0.020
4	A	4	LEU	0	-0.075	-0.051	2.046	1.523	-0.818	9.791	-1.812	-5.638	-0.004
5	A	5	TRP	0	-0.033	0.005	3.371	-2.110	-0.803	0.058	-0.475	-0.891	0.002
6	A	6	SER	0	0.054	0.024	6.032	0.253	0.253	0.000	0.000	0.000	0.000
7	A	7	LYS	1	1.026	1.002	9.551	0.425	0.425	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.032	-0.021	12.070	0.075	0.075	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.812	-0.889	7.164	-0.754	-0.754	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.010	0.001	9.310	0.185	0.185	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.012	-0.002	10.623	0.133	0.133	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.813	-0.901	10.747	0.066	0.066	0.000	0.000	0.000	0.000
13	A	13	TRP	0	-0.010	-0.009	8.327	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.002	0.012	10.550	0.048	0.048	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.894	-0.940	13.761	0.068	0.068	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.130	-0.068	11.505	0.059	0.059	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.080	-0.037	12.111	0.024	0.024	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.063	-0.040	14.881	-0.050	-0.050	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.024	-0.012	16.287	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.082	0.033	17.696	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.948	-0.966	18.616	-0.025	-0.025	0.000	0.000	0.000	0.000
22	A	22	HIS	0	-0.026	-0.033	18.553	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.807	0.882	14.391	0.053	0.053	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.853	-0.914	18.109	-0.135	-0.135	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.908	0.968	20.744	0.092	0.092	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.006	-0.021	14.862	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.941	-0.975	16.796	-0.273	-0.273	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.935	-0.972	17.762	-0.193	-0.193	0.000	0.000	0.000	0.000
29	A	29	HIS	0	-0.119	-0.057	19.760	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-1.025	-1.014	16.847	-0.364	-0.364	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.028	0.007	13.192	-0.053	-0.053	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.930	-0.982	10.129	-0.941	-0.941	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.008	-0.019	7.125	0.116	0.116	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.038	-0.034	7.481	0.127	0.127	0.000	0.000	0.000	0.000
35	A	35	HIS	0	0.023	0.019	8.219	0.230	0.230	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.027	0.001	8.852	0.154	0.154	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.048	-0.029	9.024	0.131	0.131	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.028	-0.010	12.161	0.082	0.082	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.017	0.024	14.761	0.037	0.037	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.012	-0.002	16.881	0.041	0.041	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.914	0.949	20.322	0.029	0.029	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.934	-0.994	22.767	-0.062	-0.062	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.730	-0.837	19.644	-0.176	-0.176	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.022	-0.008	15.417	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.095	-0.039	20.991	0.010	0.010	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.943	-0.949	23.575	-0.131	-0.131	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.003	-0.010	17.994	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.036	-0.016	22.073	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.021	0.019	19.154	0.020	0.020	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.022	-0.032	22.576	0.007	0.007	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.885	0.954	24.677	0.010	0.010	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.051	0.010	23.736	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.028	0.016	22.992	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	HIS	0	0.010	0.013	20.579	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.958	0.980	18.875	0.038	0.038	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.943	-0.968	18.382	0.035	0.035	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.030	-0.027	17.562	0.028	0.028	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.039	0.034	13.758	0.031	0.031	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.821	-0.910	13.416	0.016	0.016	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.835	0.919	13.975	-0.132	-0.132	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.010	-0.007	11.271	0.054	0.054	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.027	0.011	9.197	0.057	0.057	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.871	0.940	9.597	-0.087	-0.087	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.100	-0.054	11.162	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.045	0.007	4.681	0.160	0.303	-0.001	-0.005	-0.137	0.000

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