FMO DATABASE

FMODB ID: QV13Y

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	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	158
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1692687.597759
FMO2-HF: Nuclear repulsion	1626380.865463
FMO2-HF: Total energy	-66306.732296
FMO2-MP2: Total energy	-66498.505851

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.
-14.033	-12.943	13.003	-7.428	-6.665	-0.043

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 : -0.003 / q_NPA : -0.008

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	0.011	-0.001	3.844	-0.681	0.699	-0.010	-0.807	-0.564	0.004
4	A	13	ILE	0	0.075	0.023	6.920	0.319	0.319	0.000	0.000	0.000	0.000
5	A	14	GLU	-1	-0.935	-0.960	9.202	-0.669	-0.669	0.000	0.000	0.000	0.000
6	A	15	LYS	1	0.754	0.877	7.402	1.545	1.545	0.000	0.000	0.000	0.000
7	A	16	MET	0	0.017	0.009	10.039	-0.030	-0.030	0.000	0.000	0.000	0.000
8	A	17	ALA	0	-0.032	-0.020	11.367	0.144	0.144	0.000	0.000	0.000	0.000
9	A	18	ASP	-1	-0.874	-0.923	11.426	-0.804	-0.804	0.000	0.000	0.000	0.000
10	A	19	PHE	0	-0.053	-0.013	8.015	0.035	0.035	0.000	0.000	0.000	0.000
11	A	20	SER	0	-0.011	-0.032	13.679	0.003	0.003	0.000	0.000	0.000	0.000
12	A	21	LEU	0	0.002	0.001	15.482	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	22	GLU	-1	-0.824	-0.930	17.001	-0.120	-0.120	0.000	0.000	0.000	0.000
14	A	23	GLU	-1	-0.829	-0.894	12.831	-0.146	-0.146	0.000	0.000	0.000	0.000
15	A	24	LEU	0	-0.009	-0.009	11.195	0.020	0.020	0.000	0.000	0.000	0.000
16	A	25	LEU	0	0.017	0.001	13.093	0.012	0.012	0.000	0.000	0.000	0.000
17	A	26	GLY	0	0.025	0.020	14.287	0.047	0.047	0.000	0.000	0.000	0.000
18	A	27	MET	0	-0.113	-0.060	7.406	0.097	0.097	0.000	0.000	0.000	0.000
19	A	28	ALA	0	0.024	0.025	10.525	0.082	0.082	0.000	0.000	0.000	0.000
20	A	29	ILE	0	-0.010	-0.006	12.716	0.079	0.079	0.000	0.000	0.000	0.000
21	A	30	LYS	1	0.799	0.903	7.609	-1.066	-1.066	0.000	0.000	0.000	0.000
22	A	31	ALA	0	0.000	0.006	8.880	0.171	0.171	0.000	0.000	0.000	0.000
23	A	32	GLU	-1	-0.761	-0.879	10.240	0.076	0.076	0.000	0.000	0.000	0.000
24	A	33	ILE	0	-0.054	-0.015	13.809	0.017	0.017	0.000	0.000	0.000	0.000
25	A	34	GLY	0	0.038	0.021	11.366	0.001	0.001	0.000	0.000	0.000	0.000
26	A	35	ALA	0	-0.009	-0.005	11.815	0.031	0.031	0.000	0.000	0.000	0.000
27	A	36	ARG	1	0.934	0.955	13.077	-0.272	-0.272	0.000	0.000	0.000	0.000
28	A	37	GLU	-1	-0.933	-0.978	14.847	0.665	0.665	0.000	0.000	0.000	0.000
29	A	38	PHE	0	-0.058	-0.010	13.106	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	39	TYR	0	0.030	-0.013	13.448	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.833	0.899	17.504	-0.268	-0.268	0.000	0.000	0.000	0.000
32	A	41	SER	0	-0.048	-0.032	18.000	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	42	LEU	0	-0.045	-0.024	16.300	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	43	ALA	0	0.042	0.029	19.354	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.813	-0.876	22.502	0.201	0.201	0.000	0.000	0.000	0.000
36	A	45	LYS	1	0.760	0.881	21.944	-0.363	-0.363	0.000	0.000	0.000	0.000
37	A	46	ILE	0	0.065	0.010	21.453	0.009	0.009	0.000	0.000	0.000	0.000
38	A	47	LYN	0	-0.039	-0.009	24.924	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	48	ILE	0	0.009	0.013	25.892	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	49	GLU	-1	-0.953	-0.969	28.229	0.082	0.082	0.000	0.000	0.000	0.000
41	A	50	ALA	0	-0.029	-0.025	29.095	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	51	LEU	0	0.032	0.009	21.813	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	52	LYS	1	0.808	0.890	24.432	-0.168	-0.168	0.000	0.000	0.000	0.000
44	A	53	GLU	-1	-0.930	-0.959	25.464	0.083	0.083	0.000	0.000	0.000	0.000
45	A	54	LYS	1	0.833	0.903	23.465	-0.042	-0.042	0.000	0.000	0.000	0.000
46	A	55	ILE	0	-0.018	-0.014	19.053	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	56	ASN	0	0.007	0.002	21.526	0.031	0.031	0.000	0.000	0.000	0.000
48	A	57	TRP	0	0.021	0.023	23.654	0.002	0.002	0.000	0.000	0.000	0.000
49	A	58	LEU	0	-0.007	0.001	16.982	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	59	ALA	0	0.002	-0.010	19.527	0.006	0.006	0.000	0.000	0.000	0.000
51	A	60	GLU	-1	-0.998	-1.007	20.574	0.104	0.104	0.000	0.000	0.000	0.000
52	A	61	GLU	-1	-0.851	-0.909	21.595	0.010	0.010	0.000	0.000	0.000	0.000
53	A	62	GLU	-1	-0.781	-0.874	15.752	0.148	0.148	0.000	0.000	0.000	0.000
54	A	63	LYN	0	-0.017	0.023	19.301	0.018	0.018	0.000	0.000	0.000	0.000
55	A	64	LYS	1	0.770	0.873	21.424	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	65	HIS	0	-0.016	-0.018	16.791	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	66	GLU	-1	-0.799	-0.893	17.552	0.198	0.198	0.000	0.000	0.000	0.000
58	A	67	ALA	0	0.008	0.001	19.271	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	68	LEU	0	-0.032	-0.012	21.846	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	69	LEU	0	0.022	0.018	15.959	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	70	ARG	1	0.886	0.936	19.897	-0.185	-0.185	0.000	0.000	0.000	0.000
62	A	71	LYS	1	0.826	0.917	21.968	0.023	0.023	0.000	0.000	0.000	0.000
63	A	72	LEU	0	0.001	-0.004	20.980	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	73	TYR	0	-0.013	-0.027	18.263	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	74	SER	0	-0.007	-0.015	22.163	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	75	GLN	0	-0.079	-0.048	25.735	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	76	MET	0	-0.051	-0.006	23.319	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	77	PHE	0	-0.018	0.001	20.679	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	78	PRO	0	0.023	0.021	25.175	0.017	0.017	0.000	0.000	0.000	0.000
70	A	79	GLY	0	-0.001	-0.003	28.243	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	80	LYS	1	0.824	0.901	23.556	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	81	GLU	-1	-0.824	-0.907	22.245	0.116	0.116	0.000	0.000	0.000	0.000
73	A	82	VAL	0	-0.022	0.003	16.787	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	83	VAL	0	-0.031	-0.001	15.910	0.038	0.038	0.000	0.000	0.000	0.000
75	A	84	PHE	0	0.028	0.003	13.073	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	85	PRO	0	-0.001	0.017	10.115	0.061	0.061	0.000	0.000	0.000	0.000
77	A	86	LYS	1	0.882	0.916	9.503	-0.202	-0.202	0.000	0.000	0.000	0.000
78	A	87	GLU	-1	-0.845	-0.911	5.786	0.656	0.656	0.000	0.000	0.000	0.000
79	A	88	HIS	1	0.890	0.945	2.565	-10.093	-9.881	3.808	-1.937	-2.082	0.004
80	A	89	ILE	0	-0.020	0.006	3.051	-2.701	-1.776	0.180	-0.625	-0.479	-0.005
81	A	90	GLY	0	0.059	0.036	3.723	0.703	1.172	0.001	-0.174	-0.297	0.000
82	A	91	PRO	0	-0.023	-0.006	1.916	-5.208	-7.096	9.024	-4.033	-3.103	-0.046
83	A	92	GLU	-1	-0.857	-0.941	3.462	3.320	3.312	0.000	0.148	-0.140	0.000
84	A	93	LEU	0	0.000	0.010	5.695	0.260	0.260	0.000	0.000	0.000	0.000
85	A	94	GLN	0	0.008	-0.006	8.099	0.073	0.073	0.000	0.000	0.000	0.000
86	A	95	PRO	0	0.011	0.018	12.117	-0.109	-0.109	0.000	0.000	0.000	0.000
87	A	96	VAL	0	0.003	-0.002	15.849	0.028	0.028	0.000	0.000	0.000	0.000
88	A	97	ALA	0	0.008	-0.002	17.619	-0.070	-0.070	0.000	0.000	0.000	0.000
89	A	98	ARG	1	0.812	0.893	17.036	-0.482	-0.482	0.000	0.000	0.000	0.000
90	A	99	GLU	-1	-0.842	-0.906	21.156	0.255	0.255	0.000	0.000	0.000	0.000
91	A	100	LEU	0	-0.067	-0.041	19.442	0.032	0.032	0.000	0.000	0.000	0.000
92	A	101	GLU	-1	-0.896	-0.937	23.055	0.238	0.238	0.000	0.000	0.000	0.000
93	A	102	LYS	1	0.796	0.869	21.636	-0.270	-0.270	0.000	0.000	0.000	0.000
94	A	103	VAL	0	0.027	0.016	23.411	0.021	0.021	0.000	0.000	0.000	0.000
95	A	104	GLN	0	0.005	-0.004	18.101	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	105	ASP	-1	-0.750	-0.838	18.944	0.311	0.311	0.000	0.000	0.000	0.000
97	A	106	ILE	0	0.006	0.003	18.185	0.040	0.040	0.000	0.000	0.000	0.000
98	A	107	ILE	0	0.020	0.009	18.247	0.004	0.004	0.000	0.000	0.000	0.000
99	A	108	ASP	-1	-0.813	-0.887	14.812	0.231	0.231	0.000	0.000	0.000	0.000
100	A	109	LEU	0	-0.037	-0.022	13.801	0.045	0.045	0.000	0.000	0.000	0.000
101	A	110	ILE	0	0.037	0.020	14.118	0.013	0.013	0.000	0.000	0.000	0.000
102	A	111	ARG	1	0.855	0.918	12.742	-0.178	-0.178	0.000	0.000	0.000	0.000
103	A	112	TRP	0	-0.043	-0.034	6.338	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	113	ALA	0	0.017	0.024	9.972	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	114	MET	0	0.003	0.011	11.969	-0.069	-0.069	0.000	0.000	0.000	0.000
106	A	115	LYS	1	0.845	0.917	7.804	0.885	0.885	0.000	0.000	0.000	0.000
107	A	116	ALA	0	0.011	0.003	7.815	-0.283	-0.283	0.000	0.000	0.000	0.000
108	A	117	GLH	0	0.039	0.003	8.835	-0.140	-0.140	0.000	0.000	0.000	0.000
109	A	118	GLU	-1	-0.876	-0.902	10.862	-0.697	-0.697	0.000	0.000	0.000	0.000
110	A	119	ILE	0	-0.006	-0.009	6.385	-0.144	-0.144	0.000	0.000	0.000	0.000
111	A	120	ALA	0	0.005	0.019	9.374	-0.039	-0.039	0.000	0.000	0.000	0.000
112	A	121	ALA	0	0.033	0.008	11.030	0.023	0.023	0.000	0.000	0.000	0.000
113	A	122	GLU	-1	-0.937	-0.974	10.653	-1.166	-1.166	0.000	0.000	0.000	0.000
114	A	123	PHE	0	0.008	-0.017	9.617	0.005	0.005	0.000	0.000	0.000	0.000
115	A	124	TYR	0	-0.033	-0.049	12.102	0.034	0.034	0.000	0.000	0.000	0.000
116	A	125	LEU	0	-0.009	-0.003	15.399	0.047	0.047	0.000	0.000	0.000	0.000
117	A	126	LYS	1	0.900	0.954	14.143	0.777	0.777	0.000	0.000	0.000	0.000
118	A	127	LEU	0	-0.010	-0.027	14.958	0.039	0.039	0.000	0.000	0.000	0.000
119	A	128	GLU	-1	-0.811	-0.877	17.014	-0.181	-0.181	0.000	0.000	0.000	0.000
120	A	129	GLU	-1	-0.850	-0.917	20.216	-0.219	-0.219	0.000	0.000	0.000	0.000
121	A	130	MET	0	-0.106	-0.030	15.734	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	131	VAL	0	-0.001	0.010	20.079	0.023	0.023	0.000	0.000	0.000	0.000
123	A	132	LYS	1	0.930	0.950	22.404	0.177	0.177	0.000	0.000	0.000	0.000
124	A	133	GLU	-1	-0.802	-0.891	26.236	-0.073	-0.073	0.000	0.000	0.000	0.000
125	A	134	GLU	-1	-0.777	-0.892	27.409	-0.140	-0.140	0.000	0.000	0.000	0.000
126	A	135	GLU	-1	-0.831	-0.879	28.134	-0.056	-0.056	0.000	0.000	0.000	0.000
127	A	136	LYS	1	0.823	0.875	24.139	0.075	0.075	0.000	0.000	0.000	0.000
128	A	137	LYS	1	0.805	0.892	23.262	0.198	0.198	0.000	0.000	0.000	0.000
129	A	138	ARG	1	0.850	0.903	23.263	0.094	0.094	0.000	0.000	0.000	0.000
130	A	139	LEU	0	-0.008	-0.002	22.619	0.003	0.003	0.000	0.000	0.000	0.000
131	A	140	MET	0	0.014	0.020	17.486	0.013	0.013	0.000	0.000	0.000	0.000
132	A	141	ARG	1	0.833	0.904	19.371	0.208	0.208	0.000	0.000	0.000	0.000
133	A	142	TYR	0	-0.016	-0.017	21.417	0.002	0.002	0.000	0.000	0.000	0.000
134	A	143	LEU	0	0.010	0.009	17.393	0.009	0.009	0.000	0.000	0.000	0.000
135	A	144	ALA	0	0.008	0.006	16.802	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	145	ASP	-1	-0.873	-0.952	17.882	-0.222	-0.222	0.000	0.000	0.000	0.000
137	A	146	MET	0	-0.054	-0.008	19.834	0.013	0.013	0.000	0.000	0.000	0.000
138	A	147	GLU	-1	-0.787	-0.889	13.934	-0.060	-0.060	0.000	0.000	0.000	0.000
139	A	148	ARG	1	0.894	0.943	16.636	0.263	0.263	0.000	0.000	0.000	0.000
140	A	149	GLY	0	0.009	0.002	18.268	0.004	0.004	0.000	0.000	0.000	0.000
141	A	150	HIS	0	-0.002	-0.011	16.936	0.018	0.018	0.000	0.000	0.000	0.000
142	A	151	TYR	0	-0.056	-0.042	14.278	0.046	0.046	0.000	0.000	0.000	0.000
143	A	152	TYR	0	-0.027	-0.016	16.687	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	153	THR	0	-0.028	-0.014	20.098	0.016	0.016	0.000	0.000	0.000	0.000
145	A	154	LEU	0	0.017	0.005	15.250	0.016	0.016	0.000	0.000	0.000	0.000
146	A	155	ARG	1	0.885	0.937	17.868	0.217	0.217	0.000	0.000	0.000	0.000
147	A	156	ALA	0	-0.003	0.006	19.503	0.007	0.007	0.000	0.000	0.000	0.000
148	A	157	GLU	-1	-0.794	-0.885	21.185	0.051	0.051	0.000	0.000	0.000	0.000
149	A	158	TYR	0	-0.041	-0.018	17.511	0.016	0.016	0.000	0.000	0.000	0.000
150	A	159	GLU	-1	-0.874	-0.974	21.000	-0.095	-0.095	0.000	0.000	0.000	0.000
151	A	160	LEU	0	-0.029	0.000	23.658	0.003	0.003	0.000	0.000	0.000	0.000
152	A	161	LEU	0	-0.014	-0.009	21.615	0.009	0.009	0.000	0.000	0.000	0.000
153	A	162	LEU	0	-0.023	-0.006	21.372	0.008	0.008	0.000	0.000	0.000	0.000
154	A	163	ASN	0	-0.097	-0.053	24.915	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	164	TRP	0	-0.009	0.002	27.108	0.002	0.002	0.000	0.000	0.000	0.000
156	A	165	GLU	-1	-0.858	-0.948	25.242	0.115	0.115	0.000	0.000	0.000	0.000
157	A	166	MET	0	-0.043	-0.003	23.825	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	167	TYR	0	-0.012	-0.002	26.494	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:GLY)