FMO DATABASE

FMODB ID: LJ5Y9

Calculation Name: 2FU2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FU2

Chain ID: A

ChEMBL ID:

UniProt ID: Q48QT2

Base Structure: X-ray

Registration Date: 2023-06-21

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	78
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-521932.564774
FMO2-HF: Nuclear repulsion	491135.932356
FMO2-HF: Total energy	-30796.632418
FMO2-MP2: Total energy	-30888.096324

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-15.674	-9.722	1.793	-2.841	-4.902	0.001

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.057 / 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	4	GLU	-1	-0.836	-0.938	3.880	-2.586	-0.832	-0.021	-0.832	-0.900	0.003
4	A	5	LYS	1	0.993	0.979	7.147	0.329	0.329	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.806	-0.832	3.294	-6.122	-4.357	0.104	-1.047	-0.822	-0.007
6	A	7	ILE	0	0.014	0.000	3.634	0.205	0.433	0.001	-0.032	-0.198	0.000
7	A	8	LEU	0	0.025	0.028	7.102	0.293	0.293	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.877	-0.943	9.355	-0.676	-0.676	0.000	0.000	0.000	0.000
9	A	10	ALA	0	-0.080	-0.046	8.501	0.162	0.162	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.008	-0.009	10.389	0.144	0.144	0.000	0.000	0.000	0.000
11	A	12	SER	0	-0.002	0.010	12.925	0.128	0.128	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.900	0.951	13.335	0.591	0.591	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.042	0.020	13.920	0.056	0.056	0.000	0.000	0.000	0.000
14	A	15	TYR	0	0.004	0.003	16.339	0.059	0.059	0.000	0.000	0.000	0.000
15	A	16	SER	0	-0.069	-0.030	18.387	0.034	0.034	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.843	-0.874	18.714	-0.302	-0.302	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.007	-0.014	21.337	0.010	0.010	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.027	0.003	22.523	0.010	0.010	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.006	0.011	19.576	0.008	0.008	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.069	-0.069	22.264	0.030	0.030	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.058	-0.018	25.250	0.013	0.013	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.845	-0.913	25.286	-0.154	-0.154	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.827	-0.910	25.503	-0.153	-0.153	0.000	0.000	0.000	0.000
24	A	25	TYR	0	-0.069	-0.035	22.141	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	26	PHE	0	0.023	-0.016	20.318	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.825	0.919	20.882	0.145	0.145	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.061	-0.041	21.589	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.072	0.038	19.971	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.031	-0.025	15.714	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	31	PHE	0	-0.011	0.005	17.058	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.892	-0.937	19.033	-0.179	-0.179	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.022	-0.009	14.325	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.011	-0.009	14.089	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.026	0.003	15.162	0.000	0.000	0.000	0.000	0.000	0.000
35	A	36	GLN	0	-0.117	-0.068	15.857	0.011	0.011	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.026	-0.015	9.054	0.013	0.013	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.967	-0.974	13.395	-0.280	-0.280	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.798	0.912	15.340	0.184	0.184	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.886	-0.943	16.008	-0.105	-0.105	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.041	0.035	12.307	0.055	0.055	0.000	0.000	0.000	0.000
41	A	42	MET	0	-0.074	-0.035	6.491	-0.054	-0.054	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.017	-0.002	9.860	0.163	0.163	0.000	0.000	0.000	0.000
43	A	44	SER	0	0.040	0.008	10.239	-0.097	-0.097	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.022	0.013	11.322	-0.049	-0.049	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.032	0.020	11.371	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.031	0.014	8.288	-0.060	-0.060	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.016	-0.013	9.852	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.935	0.977	13.016	0.160	0.160	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.053	0.025	10.221	0.006	0.006	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.768	-0.851	11.217	-0.293	-0.293	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.068	-0.040	12.752	0.039	0.039	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.012	0.019	15.997	0.017	0.017	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.011	-0.005	12.947	0.017	0.017	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.018	-0.004	14.921	0.008	0.008	0.000	0.000	0.000	0.000
55	A	56	GLN	0	0.048	0.050	17.348	0.007	0.007	0.000	0.000	0.000	0.000
56	A	57	TYR	0	0.031	0.023	18.648	0.008	0.008	0.000	0.000	0.000	0.000
57	A	58	ILE	0	0.013	-0.015	15.314	0.016	0.016	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.036	-0.022	19.816	0.019	0.019	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.077	-0.044	22.526	0.019	0.019	0.000	0.000	0.000	0.000
60	A	61	HIS	0	-0.038	-0.024	22.950	0.016	0.016	0.000	0.000	0.000	0.000
61	A	62	GLN	0	-0.051	-0.008	24.855	0.005	0.005	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.059	-0.039	19.722	0.005	0.005	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.942	-0.949	21.778	-0.175	-0.175	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.004	-0.006	19.047	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.062	0.028	18.851	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.920	0.949	14.335	0.408	0.408	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.033	-0.045	13.958	-0.045	-0.045	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.048	0.032	13.103	-0.092	-0.092	0.000	0.000	0.000	0.000
69	A	70	PHE	0	0.009	0.005	13.196	-0.049	-0.049	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.941	-0.976	10.359	-0.628	-0.628	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.024	0.004	8.657	-0.183	-0.183	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.011	-0.002	8.775	-0.083	-0.083	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.970	0.986	6.873	0.658	0.658	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.040	-0.022	3.763	-0.291	0.030	0.005	-0.056	-0.269	0.000
75	A	76	VAL	0	-0.003	-0.002	4.379	-0.492	-0.300	-0.001	-0.017	-0.174	0.000
76	A	77	LYS	1	0.755	0.843	6.707	0.498	0.498	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.104	-0.034	2.731	-0.402	0.191	0.431	-0.197	-0.826	-0.002
78	A	79	LYS	1	0.955	0.989	2.397	-6.514	-5.415	1.274	-0.660	-1.713	0.007

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)