FMO DATABASE

FMODB ID: LZ849

Calculation Name: 2FIA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FIA

Chain ID: A

ChEMBL ID:

UniProt ID: Q833M5

Base Structure: X-ray

Registration Date: 2023-09-20

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	157
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1756880.357887
FMO2-HF: Nuclear repulsion	1689740.257221
FMO2-HF: Total energy	-67140.100666
FMO2-MP2: Total energy	-67332.343342

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.
-13.519	-13.927	25.238	-4.321	-20.512	-0.048

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 : -0.041 / q_NPA : -0.017

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	ILE	0	0.042	-0.003	2.224	0.117	-4.055	2.612	4.043	-2.484	-0.025
4	A	4	ARG	1	0.771	0.864	5.083	0.528	0.560	-0.001	-0.006	-0.025	0.000
5	A	5	VAL	0	0.015	0.014	8.084	0.126	0.126	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.018	0.003	10.591	-0.083	-0.083	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.800	-0.898	11.724	-0.228	-0.228	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.831	-0.922	14.290	0.063	0.063	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.855	0.923	11.800	0.168	0.168	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.761	-0.862	10.432	-0.149	-0.149	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.019	-0.001	14.145	0.053	0.053	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.036	0.004	16.758	0.026	0.026	0.000	0.000	0.000	0.000
13	A	13	MET	0	0.018	0.031	9.623	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.018	-0.002	11.961	0.073	0.073	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.001	0.001	14.127	0.024	0.024	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.034	-0.004	15.396	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.014	0.000	9.412	0.023	0.023	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.031	-0.027	14.212	0.022	0.022	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.032	-0.015	16.973	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.887	-0.931	14.346	0.486	0.486	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.054	-0.037	13.859	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.778	0.887	16.866	-0.235	-0.235	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.077	0.051	20.556	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.030	-0.020	17.285	0.013	0.013	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.068	-0.037	19.192	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.896	-0.948	21.598	0.199	0.199	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.005	0.008	23.524	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.088	-0.039	20.790	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.018	0.021	24.187	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.086	-0.049	21.003	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.043	0.030	24.943	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.016	0.012	20.381	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	33	TRP	0	-0.030	-0.032	16.355	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.064	0.032	24.009	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.915	0.937	24.554	-0.100	-0.100	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.843	-0.911	25.087	0.124	0.124	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.014	0.014	22.996	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.017	-0.011	18.924	0.010	0.010	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.003	-0.012	21.864	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.032	-0.010	21.233	0.015	0.015	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.049	0.026	21.798	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.814	-0.878	21.285	0.133	0.133	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.003	-0.002	17.018	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	GLN	0	0.078	0.035	18.292	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.790	-0.872	20.647	0.057	0.057	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.741	-0.823	17.104	0.144	0.144	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.011	0.002	15.193	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.009	-0.006	17.439	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.810	0.904	20.666	-0.066	-0.066	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.899	0.954	16.906	0.067	0.067	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.834	0.907	16.591	-0.102	-0.102	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.008	-0.008	12.205	0.036	0.036	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.015	-0.010	9.669	-0.081	-0.081	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.034	0.007	6.501	0.205	0.205	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.068	-0.038	2.167	0.201	-2.567	8.091	-1.548	-3.775	0.010
56	A	56	VAL	0	-0.030	-0.024	2.345	-0.066	1.099	0.857	-0.653	-1.369	-0.003
57	A	57	HIS	0	0.015	0.019	2.377	-4.533	-3.197	3.795	-2.390	-2.743	-0.018
58	A	58	GLU	-1	-0.887	-0.941	4.217	-0.869	-0.540	0.014	-0.109	-0.233	0.001
59	A	59	GLU	-1	-0.927	-0.970	7.571	0.083	0.083	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.021	0.000	5.700	-0.074	-0.074	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.007	-0.004	5.691	0.744	0.744	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.010	-0.004	2.349	-4.067	-1.806	3.946	-2.005	-4.202	-0.008
63	A	63	SER	0	-0.043	-0.056	6.157	-0.310	-0.310	0.000	0.000	0.000	0.000
64	A	64	MET	0	0.039	0.027	7.469	-0.191	-0.191	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.000	0.005	10.030	0.036	0.036	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.022	-0.026	12.930	-0.063	-0.063	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.000	-0.013	14.988	0.026	0.026	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.040	-0.025	16.979	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	69	MET	0	0.017	0.016	18.439	0.010	0.010	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.934	-0.957	21.134	0.046	0.046	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.014	-0.006	24.743	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.907	-0.961	27.129	0.016	0.016	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.020	-0.010	27.052	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.833	-0.897	27.233	0.061	0.061	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.031	-0.008	25.025	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.037	0.027	19.747	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	77	TRP	0	0.047	0.010	21.296	0.015	0.015	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.013	0.018	14.806	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.864	0.924	17.959	-0.164	-0.164	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.761	0.826	16.768	-0.147	-0.147	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.028	0.006	11.054	0.017	0.017	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.017	0.019	12.908	-0.038	-0.038	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.049	-0.044	8.639	0.209	0.209	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.103	0.075	9.554	-0.152	-0.152	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.089	0.028	11.057	0.131	0.131	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.010	0.001	10.918	0.009	0.009	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.008	-0.016	6.002	0.065	0.065	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.006	0.013	8.150	0.112	0.112	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.008	-0.004	10.425	-0.035	-0.035	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.857	0.936	6.108	-0.946	-0.946	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.040	0.023	6.304	-0.088	-0.088	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.024	-0.002	2.900	-2.246	-1.217	4.987	-1.450	-4.566	-0.006
93	A	93	GLY	0	0.051	0.028	5.309	0.147	0.204	-0.001	-0.002	-0.054	0.000
94	A	94	SER	0	-0.014	-0.019	8.185	-0.228	-0.228	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.032	-0.009	2.566	-0.858	-0.535	0.938	-0.201	-1.061	0.001
96	A	96	LEU	0	0.012	0.011	6.543	-0.142	-0.142	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.022	0.006	8.635	-0.259	-0.259	0.000	0.000	0.000	0.000
98	A	98	HIS	0	0.024	-0.005	9.757	-0.114	-0.114	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.797	-0.860	7.908	0.050	0.050	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.021	-0.018	10.509	-0.125	-0.125	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.803	-0.890	13.166	0.202	0.202	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.872	0.928	12.403	-0.289	-0.289	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.878	0.930	10.156	0.027	0.027	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.029	0.013	16.104	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.010	0.017	18.827	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	106	TRP	0	0.005	-0.009	14.477	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.960	-0.969	18.998	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.012	-0.002	21.764	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.774	0.886	21.976	-0.050	-0.050	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.887	0.919	23.670	-0.053	-0.053	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.852	0.944	25.259	-0.076	-0.076	0.000	0.000	0.000	0.000
112	A	112	MET	0	0.004	0.010	16.453	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.015	0.006	22.780	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.015	0.004	20.521	0.018	0.018	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.023	-0.029	21.822	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.022	-0.001	21.380	0.023	0.023	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.003	0.013	23.883	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	118	HIS	0	-0.006	-0.009	25.613	0.012	0.012	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.031	0.013	26.895	0.007	0.007	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.019	-0.020	19.894	0.022	0.022	0.000	0.000	0.000	0.000
121	A	121	HIS	0	0.055	0.008	22.081	0.019	0.019	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.906	0.952	12.898	-0.560	-0.560	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.058	-0.018	15.055	0.044	0.044	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.003	0.014	18.872	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	ARG	1	1.009	1.009	19.920	-0.206	-0.206	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.028	0.001	12.031	0.014	0.014	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.052	0.017	17.361	0.006	0.006	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.806	-0.890	19.399	0.165	0.165	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.098	-0.059	16.631	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.817	0.911	12.073	-0.395	-0.395	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.021	0.018	17.914	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.048	-0.020	18.178	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.025	-0.022	22.958	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.854	0.922	26.407	-0.119	-0.119	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.016	-0.014	28.072	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	136	HIS	0	0.018	0.015	30.617	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.823	-0.888	30.867	0.125	0.125	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.043	-0.008	30.999	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.088	0.049	32.591	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.023	-0.026	27.947	0.009	0.009	0.000	0.000	0.000	0.000
141	A	141	MET	0	0.072	0.033	31.511	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.027	-0.029	30.729	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.913	0.966	25.609	-0.147	-0.147	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.011	0.010	31.143	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.883	-0.937	33.585	0.101	0.101	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.049	-0.022	27.332	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.020	0.025	31.632	0.006	0.006	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.012	-0.026	31.825	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.050	-0.030	26.097	0.016	0.016	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.003	0.002	26.533	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.007	-0.004	26.574	0.013	0.013	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.049	-0.058	23.601	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.008	-0.006	24.915	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.879	0.932	18.274	-0.189	-0.189	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.780	-0.887	23.931	0.079	0.079	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.123	-0.065	20.128	0.015	0.015	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.926	-0.956	21.140	0.039	0.039	0.000	0.000	0.000	0.000

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