FMO DATABASE

FMODB ID: 39YRL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1755027.406348
FMO2-HF: Nuclear repulsion	1687887.835869
FMO2-HF: Total energy	-67139.57048
FMO2-MP2: Total energy	-67331.761031

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.
-9.82	-16.099	28.409	-0.214	-21.916	-0.068

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 : -0.056 / q_NPA : -0.030

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	0.024	0.001	2.599	7.908	-1.075	-0.392	10.474	-1.099	-0.010
4	A	4	ARG	1	0.784	0.873	5.440	0.497	0.497	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.027	0.019	8.594	0.069	0.069	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.001	0.015	10.771	-0.087	-0.087	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.835	-0.919	11.979	-0.223	-0.223	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.858	-0.948	14.452	0.028	0.028	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.842	0.921	11.973	0.220	0.220	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.772	-0.868	10.596	-0.233	-0.233	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.009	-0.020	14.039	0.045	0.045	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.069	0.029	15.950	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	MET	0	0.025	0.039	9.067	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.013	-0.005	11.570	0.062	0.062	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.000	-0.002	13.827	0.027	0.027	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.014	0.028	15.104	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.001	-0.011	9.432	0.017	0.017	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.020	-0.026	14.113	0.021	0.021	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.026	-0.008	16.823	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.923	-0.961	14.123	0.487	0.487	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.054	-0.037	14.054	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.809	0.897	16.973	-0.201	-0.201	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.068	0.050	20.472	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.015	-0.016	16.599	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.063	-0.036	18.783	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.918	-0.953	20.981	0.170	0.170	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.004	0.013	22.894	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.106	-0.055	19.822	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.027	0.028	23.260	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.106	-0.055	20.324	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.019	0.019	24.383	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.024	0.008	20.129	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	33	TRP	0	-0.015	-0.016	16.260	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.065	0.029	23.876	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.927	0.954	24.615	-0.086	-0.086	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.851	-0.926	25.240	0.102	0.102	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.027	0.028	23.096	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.002	-0.022	19.097	0.008	0.008	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.035	0.018	21.937	0.006	0.006	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.025	-0.010	21.360	0.007	0.007	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.050	0.027	21.993	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.796	-0.892	21.519	0.100	0.100	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.015	-0.017	16.676	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	GLN	0	0.030	0.019	18.470	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.785	-0.856	20.660	0.038	0.038	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.780	-0.876	17.642	0.093	0.093	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.027	-0.014	15.263	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.007	0.003	17.604	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.794	0.890	20.714	-0.042	-0.042	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.888	0.950	17.215	0.066	0.066	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.877	0.929	17.200	-0.060	-0.060	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.004	0.001	12.208	0.031	0.031	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.009	-0.009	9.844	-0.063	-0.063	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.036	0.004	6.471	0.141	0.141	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.062	-0.030	1.988	0.103	-1.643	7.656	-1.996	-3.914	0.005
56	A	56	VAL	0	-0.019	-0.021	2.564	-0.546	0.732	0.591	-0.571	-1.297	-0.003
57	A	57	HIS	0	0.015	0.011	2.020	-7.381	-7.577	7.521	-3.971	-3.355	-0.038
58	A	58	GLU	-1	-0.878	-0.927	3.979	-0.299	0.036	0.007	-0.117	-0.224	0.000
59	A	59	GLU	-1	-0.928	-0.965	7.626	-0.069	-0.069	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.018	-0.002	6.077	0.035	0.035	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.010	-0.002	5.323	0.299	0.299	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.010	-0.004	2.325	-3.051	-0.835	4.993	-2.228	-4.981	-0.010
63	A	63	SER	0	-0.001	-0.021	5.904	-0.357	-0.357	0.000	0.000	0.000	0.000
64	A	64	MET	0	0.002	0.022	7.522	-0.105	-0.105	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.025	0.002	10.185	0.024	0.024	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.068	-0.016	13.106	-0.044	-0.044	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.007	-0.015	15.015	0.018	0.018	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.052	-0.028	17.055	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	69	MET	0	0.038	0.031	18.150	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.920	-0.959	21.612	0.025	0.025	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.006	-0.023	25.194	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.893	-0.944	27.677	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.042	-0.018	26.953	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.823	-0.898	27.139	0.026	0.026	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.042	-0.019	25.100	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.018	0.007	19.708	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	TRP	0	0.039	0.011	21.334	0.011	0.011	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.006	0.021	14.934	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.865	0.923	18.081	-0.110	-0.110	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.802	0.869	17.166	-0.105	-0.105	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.024	0.008	10.516	0.019	0.019	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.017	0.007	12.972	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.042	-0.033	7.900	0.025	0.025	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.073	0.051	9.461	-0.111	-0.111	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.075	0.020	10.645	0.099	0.099	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.010	0.003	10.636	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.003	-0.029	6.052	0.273	0.273	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.006	0.007	7.258	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.015	-0.009	9.566	-0.066	-0.066	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.881	0.955	5.407	-1.277	-1.277	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.020	0.028	6.234	-0.199	-0.199	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.036	-0.016	2.730	-4.771	-3.461	5.834	-1.547	-5.597	-0.012
93	A	93	GLY	0	0.041	0.028	4.728	0.090	0.140	-0.001	-0.004	-0.045	0.000
94	A	94	SER	0	0.015	-0.002	7.859	-0.074	-0.074	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.037	-0.005	2.240	-0.123	-0.666	2.200	-0.254	-1.404	0.000
96	A	96	LEU	0	0.004	0.001	6.300	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.010	-0.001	8.127	-0.155	-0.155	0.000	0.000	0.000	0.000
98	A	98	HIS	0	0.042	0.000	9.989	-0.062	-0.062	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.886	-0.910	8.060	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.017	-0.013	10.501	-0.076	-0.076	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.804	-0.885	12.855	0.083	0.083	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.942	0.965	11.977	-0.087	-0.087	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.836	0.908	9.815	0.029	0.029	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.032	0.010	15.707	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.003	0.010	18.221	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	106	TRP	0	-0.026	-0.016	14.597	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.927	-0.961	19.028	-0.034	-0.034	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.030	-0.009	21.680	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.787	0.911	21.756	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.944	0.951	24.067	-0.027	-0.027	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.849	0.948	25.182	-0.039	-0.039	0.000	0.000	0.000	0.000
112	A	112	MET	0	0.002	0.014	16.287	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.009	-0.003	22.662	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.018	0.007	19.973	0.012	0.012	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.029	-0.027	21.555	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.031	0.001	20.366	0.020	0.020	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.005	0.004	23.137	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	118	HIS	0	-0.005	-0.007	24.877	0.008	0.008	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.022	0.015	26.199	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.007	-0.017	19.178	0.019	0.019	0.000	0.000	0.000	0.000
121	A	121	HIS	0	0.066	0.022	21.753	0.006	0.006	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.940	0.980	11.729	-0.407	-0.407	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.055	-0.020	14.410	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.024	0.032	18.373	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.999	0.994	19.168	-0.162	-0.162	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.029	-0.015	11.539	0.005	0.005	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.034	0.012	16.803	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.812	-0.896	18.944	0.100	0.100	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.096	-0.050	16.564	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.788	0.892	11.934	-0.202	-0.202	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.040	0.020	17.666	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.070	-0.024	17.625	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	THR	0	0.008	0.002	22.448	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.855	0.929	25.945	-0.080	-0.080	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.017	-0.021	27.673	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	HIS	0	0.006	0.006	30.039	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.813	-0.891	30.188	0.087	0.087	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.044	-0.010	30.774	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.074	0.038	31.782	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.014	0.000	27.988	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	MET	0	0.061	0.021	31.535	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.032	-0.027	31.089	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.935	0.959	25.505	-0.115	-0.115	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.002	0.010	31.432	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.876	-0.928	33.344	0.082	0.082	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.053	-0.027	27.200	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.027	0.035	30.867	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.012	-0.022	31.159	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.057	-0.031	25.685	0.013	0.013	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.007	-0.007	25.966	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.015	-0.009	25.767	0.010	0.010	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.048	-0.060	22.985	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.006	-0.003	24.396	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.855	0.915	18.274	-0.094	-0.094	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.832	-0.926	23.469	0.041	0.041	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.102	-0.050	20.043	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.936	-0.954	20.721	0.002	0.002	0.000	0.000	0.000	0.000

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