FMO DATABASE

FMODB ID: R85J8

Calculation Name: 2FZF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FZF

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U1L6

Base Structure: X-ray

Registration Date: 2023-09-21

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	158
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1688427.189801
FMO2-HF: Nuclear repulsion	1622121.394392
FMO2-HF: Total energy	-66305.795409
FMO2-MP2: Total energy	-66497.646633

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:10:GLY)

Summations of interaction energy for fragment #1(A:10:GLY)

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.
-6.872	-0.544	3.578	-4.918	-4.988	-0.023

Interaction energy analysis for fragmet #1(A:10:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	12	PRO	0	0.044	0.009	3.801	-0.465	1.193	-0.015	-0.918	-0.725	0.005
4	A	13	ILE	0	0.089	0.037	6.422	0.277	0.277	0.000	0.000	0.000	0.000
5	A	14	GLU	-1	-0.904	-0.954	8.855	-0.703	-0.703	0.000	0.000	0.000	0.000
6	A	15	LYS	1	0.753	0.884	7.137	1.820	1.820	0.000	0.000	0.000	0.000
7	A	16	MET	0	0.024	0.009	9.667	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	17	ALA	0	-0.055	-0.040	10.969	0.147	0.147	0.000	0.000	0.000	0.000
9	A	18	ASP	-1	-0.881	-0.912	11.122	-0.924	-0.924	0.000	0.000	0.000	0.000
10	A	19	PHE	0	-0.067	-0.026	8.238	0.022	0.022	0.000	0.000	0.000	0.000
11	A	20	SER	0	-0.007	-0.027	13.441	0.015	0.015	0.000	0.000	0.000	0.000
12	A	21	LEU	0	0.016	0.003	15.141	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	22	GLU	-1	-0.828	-0.931	16.524	-0.121	-0.121	0.000	0.000	0.000	0.000
14	A	23	GLU	-1	-0.836	-0.895	12.824	-0.218	-0.218	0.000	0.000	0.000	0.000
15	A	24	LEU	0	-0.015	-0.012	10.609	0.029	0.029	0.000	0.000	0.000	0.000
16	A	25	LEU	0	0.005	-0.004	12.436	0.060	0.060	0.000	0.000	0.000	0.000
17	A	26	GLY	0	0.018	0.016	14.070	0.056	0.056	0.000	0.000	0.000	0.000
18	A	27	MET	0	-0.094	-0.044	6.985	0.071	0.071	0.000	0.000	0.000	0.000
19	A	28	ALA	0	0.013	0.016	10.302	0.140	0.140	0.000	0.000	0.000	0.000
20	A	29	ILE	0	0.007	0.006	12.233	0.084	0.084	0.000	0.000	0.000	0.000
21	A	30	LYS	1	0.883	0.952	8.038	-0.900	-0.900	0.000	0.000	0.000	0.000
22	A	31	ALA	0	-0.018	-0.010	8.977	0.153	0.153	0.000	0.000	0.000	0.000
23	A	32	GLU	-1	-0.751	-0.880	10.417	0.269	0.269	0.000	0.000	0.000	0.000
24	A	33	ILE	0	-0.095	-0.036	13.891	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	34	GLY	0	0.020	0.001	12.059	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	35	ALA	0	0.026	0.024	12.687	0.042	0.042	0.000	0.000	0.000	0.000
27	A	36	ARG	1	0.953	0.970	13.853	-0.326	-0.326	0.000	0.000	0.000	0.000
28	A	37	GLU	-1	-0.951	-0.984	15.458	0.651	0.651	0.000	0.000	0.000	0.000
29	A	38	PHE	0	-0.042	-0.008	13.753	0.005	0.005	0.000	0.000	0.000	0.000
30	A	39	TYR	0	0.020	-0.020	14.247	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.796	0.885	18.218	-0.328	-0.328	0.000	0.000	0.000	0.000
32	A	41	SER	0	-0.047	-0.030	18.846	-0.042	-0.042	0.000	0.000	0.000	0.000
33	A	42	LEU	0	-0.025	-0.001	16.902	-0.027	-0.027	0.000	0.000	0.000	0.000
34	A	43	ALA	0	0.069	0.039	19.963	-0.033	-0.033	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.821	-0.883	23.201	0.251	0.251	0.000	0.000	0.000	0.000
36	A	45	LYS	1	0.786	0.905	22.099	-0.397	-0.397	0.000	0.000	0.000	0.000
37	A	46	ILE	0	0.064	0.011	22.055	0.011	0.011	0.000	0.000	0.000	0.000
38	A	47	LYN	0	-0.056	0.000	25.528	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	48	ILE	0	0.038	0.016	25.957	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	49	GLU	-1	-0.956	-0.968	28.556	0.123	0.123	0.000	0.000	0.000	0.000
41	A	50	ALA	0	0.009	-0.014	29.009	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	51	LEU	0	0.042	0.031	21.961	0.000	0.000	0.000	0.000	0.000	0.000
43	A	52	LYS	1	0.810	0.894	24.425	-0.213	-0.213	0.000	0.000	0.000	0.000
44	A	53	GLU	-1	-0.948	-0.967	25.722	0.139	0.139	0.000	0.000	0.000	0.000
45	A	54	LYS	1	0.870	0.921	23.584	-0.118	-0.118	0.000	0.000	0.000	0.000
46	A	55	ILE	0	-0.044	-0.048	19.082	0.007	0.007	0.000	0.000	0.000	0.000
47	A	56	ASN	0	0.015	0.003	21.770	0.039	0.039	0.000	0.000	0.000	0.000
48	A	57	TRP	0	0.002	0.013	23.685	0.004	0.004	0.000	0.000	0.000	0.000
49	A	58	LEU	0	-0.004	-0.002	17.509	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	59	ALA	0	0.001	-0.001	20.034	0.011	0.011	0.000	0.000	0.000	0.000
51	A	60	GLU	-1	-0.983	-1.008	21.099	0.155	0.155	0.000	0.000	0.000	0.000
52	A	61	GLU	-1	-0.818	-0.895	22.408	0.085	0.085	0.000	0.000	0.000	0.000
53	A	62	GLU	-1	-0.830	-0.891	16.301	0.303	0.303	0.000	0.000	0.000	0.000
54	A	63	LYN	0	-0.023	0.019	19.400	0.030	0.030	0.000	0.000	0.000	0.000
55	A	64	LYS	1	0.757	0.871	21.792	-0.097	-0.097	0.000	0.000	0.000	0.000
56	A	65	HIS	0	0.002	-0.010	17.305	-0.039	-0.039	0.000	0.000	0.000	0.000
57	A	66	GLU	-1	-0.791	-0.875	17.495	0.241	0.241	0.000	0.000	0.000	0.000
58	A	67	ALA	0	0.009	-0.009	19.111	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	68	LEU	0	-0.031	-0.013	21.660	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	69	LEU	0	0.016	0.016	15.673	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	70	ARG	1	0.866	0.917	19.184	-0.224	-0.224	0.000	0.000	0.000	0.000
62	A	71	LYS	1	0.924	0.982	21.338	-0.032	-0.032	0.000	0.000	0.000	0.000
63	A	72	LEU	0	0.038	0.017	20.706	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	73	TYR	0	-0.002	-0.011	17.911	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	74	SER	0	0.002	0.002	21.648	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	75	GLN	0	-0.101	-0.065	25.108	0.000	0.000	0.000	0.000	0.000	0.000
67	A	76	MET	0	-0.049	-0.009	23.144	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	77	PHE	0	-0.023	-0.005	20.415	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	78	PRO	0	0.015	0.017	25.062	0.014	0.014	0.000	0.000	0.000	0.000
70	A	79	GLY	0	-0.019	-0.010	28.024	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	80	LYS	1	0.882	0.936	23.582	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	81	GLU	-1	-0.880	-0.939	22.505	0.098	0.098	0.000	0.000	0.000	0.000
73	A	82	VAL	0	-0.033	-0.010	16.846	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	83	VAL	0	-0.004	0.005	16.047	0.024	0.024	0.000	0.000	0.000	0.000
75	A	84	PHE	0	-0.006	-0.010	12.513	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	85	PRO	0	0.008	0.024	9.765	0.043	0.043	0.000	0.000	0.000	0.000
77	A	86	LYS	1	0.872	0.908	9.808	0.119	0.119	0.000	0.000	0.000	0.000
78	A	87	GLU	-1	-0.873	-0.924	6.168	0.059	0.059	0.000	0.000	0.000	0.000
79	A	88	HIS	1	0.909	0.947	2.470	-7.390	-6.688	1.535	-1.198	-1.039	-0.003
80	A	89	ILE	0	-0.019	0.001	2.535	-3.380	-2.146	1.401	-1.365	-1.270	-0.014
81	A	90	GLY	0	0.021	0.026	3.465	0.471	1.003	0.033	-0.190	-0.374	-0.001
82	A	91	PRO	0	-0.044	-0.029	2.888	1.563	3.678	0.624	-1.235	-1.504	-0.010
83	A	92	GLU	-1	-0.866	-0.944	4.024	1.714	1.801	0.000	-0.012	-0.076	0.000
84	A	93	LEU	0	-0.021	-0.001	6.427	-0.042	-0.042	0.000	0.000	0.000	0.000
85	A	94	GLN	0	0.027	0.014	8.869	0.044	0.044	0.000	0.000	0.000	0.000
86	A	95	PRO	0	0.019	0.019	12.252	-0.095	-0.095	0.000	0.000	0.000	0.000
87	A	96	VAL	0	-0.001	-0.002	15.990	0.013	0.013	0.000	0.000	0.000	0.000
88	A	97	ALA	0	0.041	0.005	17.836	-0.070	-0.070	0.000	0.000	0.000	0.000
89	A	98	ARG	1	0.857	0.919	16.553	-0.590	-0.590	0.000	0.000	0.000	0.000
90	A	99	GLU	-1	-0.927	-0.969	21.842	0.261	0.261	0.000	0.000	0.000	0.000
91	A	100	LEU	0	-0.062	-0.032	20.048	0.013	0.013	0.000	0.000	0.000	0.000
92	A	101	GLU	-1	-0.865	-0.909	23.700	0.258	0.258	0.000	0.000	0.000	0.000
93	A	102	LYS	1	0.797	0.865	22.139	-0.326	-0.326	0.000	0.000	0.000	0.000
94	A	103	VAL	0	0.074	0.027	23.775	0.026	0.026	0.000	0.000	0.000	0.000
95	A	104	GLN	0	0.021	0.011	18.427	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	105	ASP	-1	-0.777	-0.859	19.243	0.389	0.389	0.000	0.000	0.000	0.000
97	A	106	ILE	0	-0.006	-0.006	18.514	0.056	0.056	0.000	0.000	0.000	0.000
98	A	107	ILE	0	0.010	0.001	18.452	0.022	0.022	0.000	0.000	0.000	0.000
99	A	108	ASP	-1	-0.825	-0.894	14.974	0.394	0.394	0.000	0.000	0.000	0.000
100	A	109	LEU	0	-0.030	-0.022	13.964	0.070	0.070	0.000	0.000	0.000	0.000
101	A	110	ILE	0	0.029	0.026	14.393	0.041	0.041	0.000	0.000	0.000	0.000
102	A	111	ARG	1	0.851	0.910	13.229	-0.351	-0.351	0.000	0.000	0.000	0.000
103	A	112	TRP	0	-0.035	-0.035	6.138	0.091	0.091	0.000	0.000	0.000	0.000
104	A	113	ALA	0	0.031	0.037	9.975	0.072	0.072	0.000	0.000	0.000	0.000
105	A	114	MET	0	0.023	0.023	12.176	-0.057	-0.057	0.000	0.000	0.000	0.000
106	A	115	LYS	1	0.851	0.926	7.475	0.398	0.398	0.000	0.000	0.000	0.000
107	A	116	ALA	0	0.015	-0.012	7.846	-0.187	-0.187	0.000	0.000	0.000	0.000
108	A	117	GLH	0	0.000	-0.011	8.845	-0.091	-0.091	0.000	0.000	0.000	0.000
109	A	118	GLU	-1	-0.894	-0.913	10.528	-0.428	-0.428	0.000	0.000	0.000	0.000
110	A	119	ILE	0	-0.021	-0.031	6.058	-0.175	-0.175	0.000	0.000	0.000	0.000
111	A	120	ALA	0	0.036	0.034	9.066	-0.105	-0.105	0.000	0.000	0.000	0.000
112	A	121	ALA	0	0.030	0.011	11.172	-0.035	-0.035	0.000	0.000	0.000	0.000
113	A	122	GLU	-1	-0.957	-0.986	10.792	-0.848	-0.848	0.000	0.000	0.000	0.000
114	A	123	PHE	0	0.025	-0.003	9.382	-0.043	-0.043	0.000	0.000	0.000	0.000
115	A	124	TYR	0	-0.078	-0.075	12.347	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	125	LEU	0	0.017	0.018	15.568	0.027	0.027	0.000	0.000	0.000	0.000
117	A	126	LYS	1	0.938	0.980	14.345	0.583	0.583	0.000	0.000	0.000	0.000
118	A	127	LEU	0	-0.024	-0.028	14.086	0.028	0.028	0.000	0.000	0.000	0.000
119	A	128	GLU	-1	-0.862	-0.923	16.795	-0.129	-0.129	0.000	0.000	0.000	0.000
120	A	129	GLU	-1	-0.910	-0.961	19.665	-0.191	-0.191	0.000	0.000	0.000	0.000
121	A	130	MET	0	-0.169	-0.068	16.128	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	131	VAL	0	0.011	0.011	19.723	0.016	0.016	0.000	0.000	0.000	0.000
123	A	132	LYS	1	0.961	0.970	22.154	0.155	0.155	0.000	0.000	0.000	0.000
124	A	133	GLU	-1	-0.841	-0.916	25.964	-0.051	-0.051	0.000	0.000	0.000	0.000
125	A	134	GLU	-1	-0.808	-0.912	27.129	-0.102	-0.102	0.000	0.000	0.000	0.000
126	A	135	GLU	-1	-0.879	-0.931	27.859	-0.029	-0.029	0.000	0.000	0.000	0.000
127	A	136	LYS	1	0.839	0.892	23.960	0.049	0.049	0.000	0.000	0.000	0.000
128	A	137	LYS	1	0.904	0.976	23.055	0.141	0.141	0.000	0.000	0.000	0.000
129	A	138	ARG	1	0.899	0.929	23.733	0.060	0.060	0.000	0.000	0.000	0.000
130	A	139	LEU	0	-0.011	-0.004	22.419	0.007	0.007	0.000	0.000	0.000	0.000
131	A	140	MET	0	-0.005	0.018	17.195	0.016	0.016	0.000	0.000	0.000	0.000
132	A	141	ARG	1	0.896	0.954	19.773	0.143	0.143	0.000	0.000	0.000	0.000
133	A	142	TYR	0	-0.023	-0.021	21.758	0.009	0.009	0.000	0.000	0.000	0.000
134	A	143	LEU	0	0.008	0.003	17.966	0.013	0.013	0.000	0.000	0.000	0.000
135	A	144	ALA	0	0.022	0.010	17.091	0.015	0.015	0.000	0.000	0.000	0.000
136	A	145	ASP	-1	-0.915	-0.971	18.150	-0.094	-0.094	0.000	0.000	0.000	0.000
137	A	146	MET	0	-0.053	-0.006	20.350	0.006	0.006	0.000	0.000	0.000	0.000
138	A	147	GLU	-1	-0.795	-0.898	14.245	0.171	0.171	0.000	0.000	0.000	0.000
139	A	148	ARG	1	0.886	0.936	16.784	0.155	0.155	0.000	0.000	0.000	0.000
140	A	149	GLY	0	-0.015	-0.018	17.989	0.004	0.004	0.000	0.000	0.000	0.000
141	A	150	HIS	0	0.011	0.000	17.199	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	151	TYR	0	-0.061	-0.035	14.040	0.030	0.030	0.000	0.000	0.000	0.000
143	A	152	TYR	0	-0.024	-0.017	16.769	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	153	THR	0	-0.032	-0.011	20.116	0.006	0.006	0.000	0.000	0.000	0.000
145	A	154	LEU	0	0.020	-0.002	15.410	0.008	0.008	0.000	0.000	0.000	0.000
146	A	155	ARG	1	0.919	0.961	17.539	0.067	0.067	0.000	0.000	0.000	0.000
147	A	156	ALA	0	0.015	0.024	19.390	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	157	GLU	-1	-0.813	-0.898	21.188	0.129	0.129	0.000	0.000	0.000	0.000
149	A	158	TYR	0	-0.019	-0.018	17.608	0.013	0.013	0.000	0.000	0.000	0.000
150	A	159	GLU	-1	-0.917	-0.981	20.746	0.020	0.020	0.000	0.000	0.000	0.000
151	A	160	LEU	0	-0.048	-0.023	23.416	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	161	LEU	0	-0.056	-0.023	21.670	0.004	0.004	0.000	0.000	0.000	0.000
153	A	162	LEU	0	-0.018	-0.004	21.773	0.005	0.005	0.000	0.000	0.000	0.000
154	A	163	ASN	0	-0.088	-0.051	25.214	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	164	TRP	0	-0.011	0.005	27.358	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	165	GLU	-1	-0.931	-0.973	26.062	0.158	0.158	0.000	0.000	0.000	0.000
157	A	166	MET	0	-0.034	-0.002	24.483	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	167	TYR	0	-0.007	0.002	27.041	-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:10:GLY)