FMO DATABASE

FMODB ID: N3MQQ

Calculation Name: 2FI0-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FI0

Chain ID: A

ChEMBL ID:

UniProt ID: Q8CZ42

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	80
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-493064.517235
FMO2-HF: Nuclear repulsion	462771.833288
FMO2-HF: Total energy	-30292.683947
FMO2-MP2: Total energy	-30380.673949

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:ACE )

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

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.
0.282	1.039	-0.005	-0.342	-0.411	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.014

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

Sort

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].
3	A	4	VAL	0	0.027	0.023	3.876	0.921	1.678	-0.005	-0.342	-0.411
4	A	5	MET	0	-0.065	-0.026	6.981	0.070	0.070	0.000	0.000	0.000
5	A	6	ASP	-1	-0.884	-0.940	9.290	-0.043	-0.043	0.000	0.000	0.000
6	A	7	ASN	0	-0.028	-0.024	11.063	-0.037	-0.037	0.000	0.000	0.000
7	A	8	ILE	0	0.052	0.039	11.542	-0.006	-0.006	0.000	0.000	0.000
8	A	9	ILE	0	-0.034	-0.022	14.544	0.044	0.044	0.000	0.000	0.000
9	A	10	ASP	-1	-0.777	-0.867	18.052	-0.198	-0.198	0.000	0.000	0.000
10	A	11	VAL	0	-0.042	-0.035	20.417	0.025	0.025	0.000	0.000	0.000
11	A	12	SER	0	-0.122	-0.087	23.191	0.019	0.019	0.000	0.000	0.000
12	A	13	ILE	0	0.012	0.026	22.850	0.008	0.008	0.000	0.000	0.000
13	A	14	PRO	0	-0.036	-0.026	26.204	0.004	0.004	0.000	0.000	0.000
14	A	15	VAL	0	0.034	-0.003	26.766	-0.003	-0.003	0.000	0.000	0.000
15	A	16	ALA	0	-0.050	-0.041	26.837	0.000	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.876	-0.938	25.425	-0.097	-0.097	0.000	0.000	0.000
17	A	18	VAL	0	-0.019	0.000	21.505	-0.005	-0.005	0.000	0.000	0.000
18	A	19	VAL	0	-0.043	-0.034	22.726	0.002	0.002	0.000	0.000	0.000
19	A	20	ASP	-1	-0.960	-0.974	24.754	-0.052	-0.052	0.000	0.000	0.000
20	A	21	LYS	1	0.880	0.951	17.875	0.165	0.165	0.000	0.000	0.000
21	A	22	HIS	0	-0.016	-0.003	16.288	0.013	0.013	0.000	0.000	0.000
22	A	23	PRO	0	0.014	0.006	20.989	0.005	0.005	0.000	0.000	0.000
23	A	24	GLU	-1	-0.852	-0.944	19.052	-0.047	-0.047	0.000	0.000	0.000
24	A	25	VAL	0	0.016	0.031	20.239	0.003	0.003	0.000	0.000	0.000
25	A	26	LEU	0	-0.062	-0.032	22.172	0.000	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.947	-0.985	24.918	-0.001	-0.001	0.000	0.000	0.000
27	A	28	ILE	0	0.046	0.032	20.392	0.001	0.001	0.000	0.000	0.000
28	A	29	LEU	0	-0.004	-0.008	23.724	-0.001	-0.001	0.000	0.000	0.000
29	A	30	VAL	0	-0.084	-0.046	26.503	0.001	0.001	0.000	0.000	0.000
30	A	31	GLU	-1	-0.911	-0.951	27.517	-0.015	-0.015	0.000	0.000	0.000
31	A	32	LEU	0	-0.073	-0.033	24.035	-0.002	-0.002	0.000	0.000	0.000
32	A	33	GLY	0	0.005	0.015	28.718	-0.004	-0.004	0.000	0.000	0.000
33	A	34	PHE	0	-0.002	-0.001	27.980	0.000	0.000	0.000	0.000	0.000
34	A	35	LYS	1	1.019	1.009	31.452	0.019	0.019	0.000	0.000	0.000
35	A	36	PRO	0	-0.038	-0.024	33.346	0.002	0.002	0.000	0.000	0.000
36	A	37	LEU	0	-0.031	-0.016	30.802	0.001	0.001	0.000	0.000	0.000
37	A	38	ALA	0	0.092	0.056	31.821	-0.001	-0.001	0.000	0.000	0.000
38	A	39	ASN	0	-0.004	-0.011	32.880	0.000	0.000	0.000	0.000	0.000
39	A	40	PRO	0	0.056	0.013	33.837	-0.003	-0.003	0.000	0.000	0.000
40	A	41	LEU	0	0.019	0.029	34.872	-0.003	-0.003	0.000	0.000	0.000
41	A	42	MET	0	0.011	0.007	36.617	-0.001	-0.001	0.000	0.000	0.000
42	A	43	ARG	1	0.958	0.977	29.148	0.037	0.037	0.000	0.000	0.000
43	A	44	ASN	0	-0.010	-0.013	32.527	-0.009	-0.009	0.000	0.000	0.000
44	A	45	THR	0	-0.040	-0.022	34.750	0.000	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.030	-0.021	35.251	-0.003	-0.003	0.000	0.000	0.000
46	A	47	GLY	0	0.053	0.013	32.247	-0.003	-0.003	0.000	0.000	0.000
47	A	48	ARG	1	0.956	0.995	31.224	0.044	0.044	0.000	0.000	0.000
48	A	49	LYS	1	0.887	0.952	33.162	0.041	0.041	0.000	0.000	0.000
49	A	50	VAL	0	-0.036	0.007	31.567	-0.002	-0.002	0.000	0.000	0.000
50	A	51	SER	0	0.087	0.055	27.302	-0.001	-0.001	0.000	0.000	0.000
51	A	52	LEU	0	0.067	0.020	23.043	0.008	0.008	0.000	0.000	0.000
52	A	53	LYS	1	0.856	0.919	25.445	0.138	0.138	0.000	0.000	0.000
53	A	54	GLN	0	-0.026	-0.012	27.938	0.006	0.006	0.000	0.000	0.000
54	A	55	GLY	0	0.045	0.001	30.668	0.005	0.005	0.000	0.000	0.000
55	A	56	SER	0	-0.042	-0.006	28.404	0.005	0.005	0.000	0.000	0.000
56	A	57	LYS	1	0.933	0.966	30.546	0.086	0.086	0.000	0.000	0.000
57	A	58	LEU	0	-0.063	-0.028	33.451	0.004	0.004	0.000	0.000	0.000
58	A	59	ALA	0	-0.031	-0.014	32.594	0.004	0.004	0.000	0.000	0.000
59	A	60	GLY	0	-0.002	0.015	34.506	0.003	0.003	0.000	0.000	0.000
60	A	61	THR	0	-0.063	-0.035	28.474	0.004	0.004	0.000	0.000	0.000
61	A	62	PRO	0	-0.011	-0.015	28.724	-0.006	-0.006	0.000	0.000	0.000
62	A	63	MET	0	0.059	0.029	24.176	-0.002	-0.002	0.000	0.000	0.000
63	A	64	ASP	-1	-0.831	-0.915	23.755	-0.099	-0.099	0.000	0.000	0.000
64	A	65	LYS	1	0.895	0.951	23.349	0.038	0.038	0.000	0.000	0.000
65	A	66	ILE	0	0.010	0.010	22.728	0.004	0.004	0.000	0.000	0.000
66	A	67	VAL	0	0.056	0.020	18.565	0.001	0.001	0.000	0.000	0.000
67	A	68	ARG	1	0.973	0.991	18.916	0.055	0.055	0.000	0.000	0.000
68	A	69	THR	0	-0.056	-0.040	19.252	0.010	0.010	0.000	0.000	0.000
69	A	70	LEU	0	-0.010	0.001	18.100	0.011	0.011	0.000	0.000	0.000
70	A	71	GLU	-1	-0.886	-0.937	14.891	-0.194	-0.194	0.000	0.000	0.000
71	A	72	ALA	0	-0.092	-0.043	14.795	0.015	0.015	0.000	0.000	0.000
72	A	73	ASN	0	-0.114	-0.071	17.133	0.034	0.034	0.000	0.000	0.000
73	A	74	GLY	0	-0.001	0.007	12.861	0.015	0.015	0.000	0.000	0.000
74	A	75	TYR	0	-0.076	-0.047	12.284	-0.026	-0.026	0.000	0.000	0.000
75	A	76	GLU	-1	-0.882	-0.933	10.003	-0.512	-0.512	0.000	0.000	0.000
76	A	77	VAL	0	-0.020	-0.012	13.150	0.025	0.025	0.000	0.000	0.000
77	A	78	ILE	0	0.009	0.002	15.392	-0.028	-0.028	0.000	0.000	0.000
78	A	79	GLY	0	0.046	0.018	17.961	0.029	0.029	0.000	0.000	0.000
79	A	80	LEU	0	-0.034	-0.037	19.508	0.025	0.025	0.000	0.000	0.000
80	A	81	ASP	-2	-1.816	-1.870	22.747	-0.264	-0.264	0.000	0.000	0.000

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Highlights

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