FMO DATABASE

FMODB ID: 1N92Z

Calculation Name: 2FFS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FFS

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I4D2

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	151
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1428617.144881
FMO2-HF: Nuclear repulsion	1368292.375372
FMO2-HF: Total energy	-60324.769509
FMO2-MP2: Total energy	-60501.07289

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.
-17.352	-11.05	18.005	-7.145	-17.163	-0.086

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 : -0.046 / q_NPA : 0.005

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	PHE	0	-0.036	-0.011	2.812	-3.282	0.044	0.651	-1.769	-2.207	-0.015
4	A	4	GLU	-1	-0.839	-0.910	5.249	-0.676	-0.588	-0.001	-0.006	-0.081	0.000
5	A	5	HIS	0	-0.022	-0.017	8.094	0.176	0.176	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.008	0.011	11.154	-0.040	-0.040	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.016	-0.002	14.527	0.046	0.046	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.042	-0.035	17.716	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.008	0.001	20.926	0.008	0.008	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.009	0.020	23.760	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.849	-0.919	25.487	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.916	0.954	28.168	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.010	-0.064	30.275	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.081	0.000	33.220	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.047	-0.015	36.558	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.887	-0.953	33.346	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.001	0.022	28.852	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.014	0.005	31.117	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.026	-0.013	30.796	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.009	-0.005	27.100	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.842	-0.928	30.055	-0.093	-0.093	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.903	0.940	24.342	0.166	0.166	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.001	0.001	28.263	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.033	0.024	30.140	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.016	0.012	23.085	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	TRP	0	-0.007	-0.002	23.024	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.920	-0.963	26.728	-0.140	-0.140	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.028	-0.009	26.556	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.015	-0.018	20.946	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.024	0.003	23.853	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.069	-0.024	26.223	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.931	0.973	17.108	0.229	0.229	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.046	-0.018	22.569	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.775	0.839	23.507	0.171	0.171	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.950	-0.967	26.857	-0.096	-0.096	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.033	0.013	23.568	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.041	0.002	25.266	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.081	-0.039	27.880	0.016	0.016	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.026	0.014	22.839	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.053	-0.004	21.243	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.041	0.008	23.377	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.012	-0.012	23.426	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.057	-0.022	24.018	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.948	-0.976	26.102	-0.044	-0.044	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.908	0.942	27.873	0.084	0.084	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.013	-0.011	25.966	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.873	-0.925	26.717	-0.115	-0.115	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.024	-0.015	26.139	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.043	-0.018	24.647	0.010	0.010	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.011	-0.016	26.385	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.788	-0.861	26.863	-0.185	-0.185	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.897	-0.949	27.415	-0.191	-0.191	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.042	-0.021	29.268	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.936	-0.966	25.920	-0.235	-0.235	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.859	0.930	22.357	0.266	0.266	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.030	0.009	23.130	0.021	0.021	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.126	-0.051	21.097	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.850	0.914	19.592	0.275	0.275	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.857	0.906	22.151	0.150	0.150	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.009	-0.011	20.007	0.017	0.017	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.035	-0.028	23.010	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.059	0.033	20.160	0.007	0.007	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.057	0.039	23.871	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.070	-0.042	23.981	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.020	-0.005	18.160	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.021	-0.010	22.088	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.021	0.022	17.000	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.830	-0.898	18.881	-0.198	-0.198	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.871	-0.932	16.761	-0.353	-0.353	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.866	-0.903	17.454	-0.364	-0.364	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.035	0.003	17.728	-0.046	-0.046	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.046	-0.015	19.064	0.025	0.025	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.011	-0.011	20.450	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.955	0.972	19.069	0.407	0.407	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.011	0.056	23.685	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.047	-0.031	26.688	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.847	-0.949	22.384	-0.209	-0.209	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.038	0.006	18.463	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.015	0.021	19.129	0.022	0.022	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.023	-0.006	13.083	-0.134	-0.134	0.000	0.000	0.000	0.000
81	A	81	TYR	0	0.031	0.013	14.712	0.062	0.062	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.052	-0.041	12.932	-0.116	-0.116	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.046	0.030	12.446	0.083	0.083	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.845	0.919	12.303	0.376	0.376	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.007	0.017	10.968	0.054	0.054	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.018	-0.010	13.094	0.022	0.022	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.026	-0.024	14.853	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.911	-0.957	16.418	-0.131	-0.131	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.041	-0.009	14.349	0.033	0.033	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.009	0.004	8.785	-0.061	-0.061	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.015	0.002	9.611	0.067	0.067	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.011	-0.029	7.846	-0.101	-0.101	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.050	-0.026	8.425	0.063	0.063	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.016	0.026	9.466	-0.112	-0.112	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.902	-0.924	12.060	-0.527	-0.527	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.017	0.005	13.819	0.025	0.025	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.018	-0.015	16.016	0.024	0.024	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.035	-0.018	18.147	0.019	0.019	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.831	-0.899	16.946	-0.264	-0.264	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.885	-0.970	21.026	-0.098	-0.098	0.000	0.000	0.000	0.000
101	A	101	PRO	0	-0.068	-0.019	22.176	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.935	-0.977	24.625	-0.036	-0.036	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.010	0.025	27.906	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.032	-0.014	29.845	0.008	0.008	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.050	-0.023	25.312	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.028	0.010	24.069	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.004	-0.007	18.720	0.016	0.016	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.034	0.025	17.289	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.728	0.840	11.906	0.345	0.345	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.008	-0.002	12.855	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.010	-0.002	9.305	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.088	-0.076	7.455	0.025	0.025	0.000	0.000	0.000	0.000
113	A	113	CYS	0	-0.016	-0.018	4.686	-0.927	-0.891	-0.001	-0.045	0.009	0.000
114	A	114	THR	0	0.043	0.037	3.585	1.071	1.372	0.002	-0.059	-0.244	0.000
115	A	115	ARG	1	0.930	0.969	3.850	-0.351	-0.191	0.001	-0.083	-0.078	0.000
116	A	116	TYR	0	0.059	0.020	5.173	0.394	0.394	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.005	0.005	9.006	-0.084	-0.084	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.011	-0.012	12.335	-0.035	-0.035	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.042	0.025	8.763	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.059	-0.041	8.683	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.028	-0.005	8.461	-0.110	-0.110	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.973	-0.958	8.356	1.025	1.025	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.881	-0.946	2.333	-15.447	-10.999	5.282	-4.370	-5.360	-0.052
124	A	124	LEU	0	-0.013	-0.030	2.571	0.425	2.340	0.262	-0.746	-1.431	-0.003
125	A	125	PRO	0	-0.004	-0.008	2.027	1.000	0.944	11.788	-5.325	-6.407	-0.014
126	A	126	TYR	0	-0.004	-0.010	3.015	2.059	-2.100	0.023	5.284	-1.148	-0.002
127	A	127	ASP	-1	-0.848	-0.922	4.947	0.901	1.006	-0.001	-0.004	-0.101	0.000
128	A	128	ALA	0	0.003	-0.033	7.737	-0.161	-0.161	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.009	0.006	9.468	-0.137	-0.137	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.022	0.024	8.329	-0.108	-0.108	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.903	0.959	4.077	-1.575	-1.437	-0.001	-0.022	-0.115	0.000
132	A	132	GLN	0	-0.031	-0.020	9.078	-0.111	-0.111	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.041	0.020	12.655	-0.059	-0.059	0.000	0.000	0.000	0.000
134	A	134	TYR	0	-0.017	-0.008	8.215	-0.053	-0.053	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.025	0.015	10.781	-0.037	-0.037	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.039	-0.018	13.795	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	137	MET	0	-0.011	-0.005	14.994	-0.019	-0.019	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.776	-0.863	13.544	-0.259	-0.259	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.019	-0.020	17.136	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.900	-0.949	19.489	-0.033	-0.033	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.013	-0.002	19.656	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.021	-0.025	20.054	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.040	-0.009	22.825	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	THR	0	0.071	0.030	25.163	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.058	-0.012	23.323	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.892	0.936	23.939	0.055	0.055	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.920	-0.959	28.758	-0.036	-0.036	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.861	0.923	29.665	0.085	0.085	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.042	-0.025	28.678	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.046	0.030	32.056	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.106	-0.040	33.245	0.003	0.003	0.000	0.000	0.000	0.000

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