FMO DATABASE

FMODB ID: QV4QY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-367977.110499
FMO2-HF: Nuclear repulsion	342956.567078
FMO2-HF: Total energy	-25020.543421
FMO2-MP2: Total energy	-25094.649736

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.
-1.638	2.396	0.675	-1.692	-3.018	-0.002

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 : -0.048 / q_NPA : -0.040

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	-0.043	-0.029	3.822	-2.609	0.076	-0.006	-1.169	-1.510	-0.001
4	A	3	THR	0	-0.030	-0.019	5.430	0.135	0.135	0.000	0.000	0.000	0.000
5	A	4	HIS	0	0.028	0.021	8.001	-0.200	-0.200	0.000	0.000	0.000	0.000
6	A	5	ARG	1	0.935	0.985	11.144	-0.359	-0.359	0.000	0.000	0.000	0.000
7	A	6	ALA	0	0.028	0.023	13.931	-0.042	-0.042	0.000	0.000	0.000	0.000
8	A	7	ILE	0	-0.014	-0.026	16.422	-0.037	-0.037	0.000	0.000	0.000	0.000
9	A	8	PHE	0	-0.048	-0.017	19.921	-0.043	-0.043	0.000	0.000	0.000	0.000
10	A	9	ARG	1	0.827	0.904	20.683	-0.261	-0.261	0.000	0.000	0.000	0.000
11	A	10	PHE	0	-0.033	-0.022	19.587	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	11	VAL	0	-0.014	-0.003	21.510	0.016	0.016	0.000	0.000	0.000	0.000
13	A	12	PRO	0	0.017	0.017	20.819	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.841	0.914	23.482	-0.214	-0.214	0.000	0.000	0.000	0.000
15	A	14	HIS	1	0.779	0.855	24.024	-0.272	-0.272	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.899	-0.951	23.037	0.268	0.268	0.000	0.000	0.000	0.000
17	A	16	ASP	-1	-0.900	-0.931	19.400	0.355	0.355	0.000	0.000	0.000	0.000
18	A	17	GLU	-1	-0.752	-0.848	18.277	0.349	0.349	0.000	0.000	0.000	0.000
19	A	18	LEU	0	-0.020	-0.001	12.990	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	19	GLU	-1	-0.871	-0.946	17.264	0.293	0.293	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.068	-0.029	14.818	0.054	0.054	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.887	-0.928	17.571	0.248	0.248	0.000	0.000	0.000	0.000
23	A	22	VAL	0	-0.054	-0.045	18.254	0.032	0.032	0.000	0.000	0.000	0.000
24	A	23	ASP	-1	-0.935	-0.980	17.504	0.315	0.315	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.762	-0.862	14.109	0.469	0.469	0.000	0.000	0.000	0.000
26	A	25	PRO	0	-0.022	0.005	9.580	0.060	0.060	0.000	0.000	0.000	0.000
27	A	26	LEU	0	0.004	-0.015	9.539	0.007	0.007	0.000	0.000	0.000	0.000
28	A	27	LEU	0	0.021	0.018	2.636	-0.875	0.340	0.682	-0.500	-1.397	-0.001
29	A	28	VAL	0	-0.037	-0.039	6.186	0.006	0.006	0.000	0.000	0.000	0.000
30	A	29	GLU	-1	-0.905	-0.950	6.017	2.605	2.605	0.000	0.000	0.000	0.000
31	A	30	LEU	0	-0.018	-0.012	7.895	-0.266	-0.266	0.000	0.000	0.000	0.000
32	A	31	GLN	0	-0.045	-0.016	11.118	-0.056	-0.056	0.000	0.000	0.000	0.000
33	A	32	ALA	0	0.034	0.032	14.230	-0.076	-0.076	0.000	0.000	0.000	0.000
34	A	33	GLU	-1	-0.965	-0.988	17.357	0.138	0.138	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.929	-0.972	20.653	0.264	0.264	0.000	0.000	0.000	0.000
36	A	35	TYR	0	-0.082	-0.044	19.964	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	36	TRP	0	0.023	0.027	18.237	0.015	0.015	0.000	0.000	0.000	0.000
38	A	37	TYR	0	-0.039	-0.026	13.033	0.022	0.022	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.847	-0.927	11.859	0.519	0.519	0.000	0.000	0.000	0.000
40	A	39	ALA	0	-0.028	-0.025	9.306	0.168	0.168	0.000	0.000	0.000	0.000
41	A	40	TYR	0	0.020	0.016	5.891	-0.119	-0.119	0.000	0.000	0.000	0.000
42	A	41	ASN	0	0.019	-0.003	8.858	0.071	0.071	0.000	0.000	0.000	0.000
43	A	42	MET	0	-0.024	-0.030	3.970	-0.180	-0.046	-0.001	-0.023	-0.111	0.000
44	A	43	ARG	1	0.844	0.932	8.740	-0.537	-0.537	0.000	0.000	0.000	0.000
45	A	44	THR	0	-0.046	-0.044	12.271	-0.052	-0.052	0.000	0.000	0.000	0.000
46	A	45	GLY	0	-0.010	0.015	9.817	-0.047	-0.047	0.000	0.000	0.000	0.000
47	A	46	ALA	0	-0.037	-0.016	10.879	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	47	ARG	1	0.846	0.917	6.653	-2.056	-2.056	0.000	0.000	0.000	0.000
49	A	48	GLY	0	0.006	0.010	12.609	-0.123	-0.123	0.000	0.000	0.000	0.000
50	A	49	VAL	0	0.044	0.020	13.944	0.105	0.105	0.000	0.000	0.000	0.000
51	A	50	PHE	0	-0.022	-0.017	12.821	-0.039	-0.039	0.000	0.000	0.000	0.000
52	A	51	PRO	0	0.015	0.009	17.607	0.013	0.013	0.000	0.000	0.000	0.000
53	A	52	ALA	0	0.081	0.038	17.276	0.016	0.016	0.000	0.000	0.000	0.000
54	A	53	TYR	0	-0.043	-0.030	17.898	0.019	0.019	0.000	0.000	0.000	0.000
55	A	54	TYR	0	-0.039	-0.016	18.891	-0.028	-0.028	0.000	0.000	0.000	0.000
56	A	55	ALA	0	-0.004	0.013	14.244	0.018	0.018	0.000	0.000	0.000	0.000
57	A	56	ILE	0	-0.047	-0.007	15.672	-0.046	-0.046	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.890	-0.949	12.689	0.478	0.478	0.000	0.000	0.000	0.000
59	A	58	VAL	0	-0.059	-0.029	10.459	-0.106	-0.106	0.000	0.000	0.000	0.000
60	A	59	THR	0	-0.038	-0.009	11.241	0.021	0.021	0.000	0.000	0.000	0.000

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