FMO DATABASE

FMODB ID: 4JK7N

Calculation Name: 2FPF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FPF

Chain ID: A

ChEMBL ID:

UniProt ID: Q9R237

Base Structure: X-ray

Registration Date: 2023-09-23

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	60
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-367454.476322
FMO2-HF: Nuclear repulsion	342433.423024
FMO2-HF: Total energy	-25021.053298
FMO2-MP2: Total energy	-25095.130524

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-4.569	-0.669	1.756	-2.212	-3.443	-0.001

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.003

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	2	GLN	0	-0.073	-0.046	3.523	-4.242	-1.454	0.006	-1.463	-1.331	0.003
4	A	3	THR	0	-0.037	-0.035	4.829	0.651	0.651	0.000	0.000	0.000	0.000
5	A	4	HIS	0	0.032	0.027	7.460	-0.051	-0.051	0.000	0.000	0.000	0.000
6	A	5	ARG	1	0.832	0.903	10.714	-0.148	-0.148	0.000	0.000	0.000	0.000
7	A	6	ALA	0	0.025	0.026	13.634	0.010	0.010	0.000	0.000	0.000	0.000
8	A	7	ILE	0	-0.042	-0.025	16.322	0.007	0.007	0.000	0.000	0.000	0.000
9	A	8	PHE	0	-0.041	-0.026	19.918	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	9	ARG	1	0.776	0.877	20.632	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	10	PHE	0	-0.027	-0.015	18.920	0.005	0.005	0.000	0.000	0.000	0.000
12	A	11	VAL	0	-0.007	-0.017	20.621	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	12	PRO	0	0.004	0.013	19.836	0.003	0.003	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.863	0.922	22.577	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	14	HIS	1	0.832	0.910	23.024	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.898	-0.953	21.978	0.025	0.025	0.000	0.000	0.000	0.000
17	A	16	ASP	-1	-0.894	-0.940	18.647	0.029	0.029	0.000	0.000	0.000	0.000
18	A	17	GLU	-1	-0.793	-0.881	17.431	0.011	0.011	0.000	0.000	0.000	0.000
19	A	18	LEU	0	-0.052	-0.017	11.758	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	19	GLU	-1	-0.885	-0.939	16.125	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.034	-0.003	14.584	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.848	-0.927	17.334	0.009	0.009	0.000	0.000	0.000	0.000
23	A	22	VAL	0	-0.037	-0.034	18.266	0.000	0.000	0.000	0.000	0.000	0.000
24	A	23	ASP	-1	-0.838	-0.902	17.689	0.043	0.043	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.721	-0.808	14.054	-0.080	-0.080	0.000	0.000	0.000	0.000
26	A	25	PRO	0	-0.027	0.000	10.234	0.039	0.039	0.000	0.000	0.000	0.000
27	A	26	LEU	0	-0.007	-0.013	9.176	-0.118	-0.118	0.000	0.000	0.000	0.000
28	A	27	LEU	0	0.037	0.026	2.382	-1.539	-0.529	1.751	-0.730	-2.031	-0.004
29	A	28	VAL	0	-0.024	-0.016	6.092	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	29	GLU	-1	-0.839	-0.882	5.569	0.440	0.440	0.000	0.000	0.000	0.000
31	A	30	LEU	0	-0.030	-0.020	7.572	0.029	0.029	0.000	0.000	0.000	0.000
32	A	31	GLN	0	-0.006	0.001	10.731	-0.035	-0.035	0.000	0.000	0.000	0.000
33	A	32	ALA	0	0.023	0.026	13.949	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	33	GLU	-1	-0.973	-0.995	17.381	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.908	-0.959	20.638	0.018	0.018	0.000	0.000	0.000	0.000
36	A	35	TYR	0	-0.062	-0.037	19.567	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	36	TRP	0	0.007	0.023	18.019	0.002	0.002	0.000	0.000	0.000	0.000
38	A	37	TYR	0	-0.044	-0.035	13.245	0.018	0.018	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.863	-0.935	11.968	0.025	0.025	0.000	0.000	0.000	0.000
40	A	39	ALA	0	-0.021	-0.018	9.176	0.017	0.017	0.000	0.000	0.000	0.000
41	A	40	TYR	0	0.014	0.006	4.987	0.209	0.209	0.000	0.000	0.000	0.000
42	A	41	ASN	0	-0.008	-0.021	8.175	-0.153	-0.153	0.000	0.000	0.000	0.000
43	A	42	MET	0	-0.037	-0.020	4.299	0.135	0.237	-0.001	-0.019	-0.081	0.000
44	A	43	ARG	1	0.818	0.888	8.855	0.128	0.128	0.000	0.000	0.000	0.000
45	A	44	THR	0	-0.034	-0.030	12.391	0.028	0.028	0.000	0.000	0.000	0.000
46	A	45	GLY	0	-0.006	0.012	9.969	0.049	0.049	0.000	0.000	0.000	0.000
47	A	46	ALA	0	-0.018	-0.001	11.018	0.058	0.058	0.000	0.000	0.000	0.000
48	A	47	ARG	1	0.787	0.833	5.016	-0.297	-0.297	0.000	0.000	0.000	0.000
49	A	48	GLY	0	0.008	0.013	11.654	0.022	0.022	0.000	0.000	0.000	0.000
50	A	49	VAL	0	0.019	0.023	13.372	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	50	PHE	0	0.003	-0.007	12.658	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	51	PRO	0	0.026	0.016	17.383	0.006	0.006	0.000	0.000	0.000	0.000
53	A	52	ALA	0	0.036	0.013	16.652	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	53	TYR	0	-0.024	-0.025	17.354	0.007	0.007	0.000	0.000	0.000	0.000
55	A	54	TYR	0	-0.043	-0.013	18.752	0.001	0.001	0.000	0.000	0.000	0.000
56	A	55	ALA	0	-0.017	-0.006	14.280	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	56	ILE	0	-0.036	-0.001	15.471	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.844	-0.895	12.252	0.223	0.223	0.000	0.000	0.000	0.000
59	A	58	VAL	0	-0.055	-0.031	10.192	-0.065	-0.065	0.000	0.000	0.000	0.000
60	A	59	THR	0	-0.082	-0.058	11.075	0.042	0.042	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)