FMO DATABASE

FMODB ID: ZVYQN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1688913.106031
FMO2-HF: Nuclear repulsion	1622608.893944
FMO2-HF: Total energy	-66304.212087
FMO2-MP2: Total energy	-66496.188489

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.
-7.432	-1.355	4.259	-5.271	-5.064	-0.021

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 : 0.022 / q_NPA : 0.013

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	0.028	0.007	3.801	-0.414	1.235	-0.015	-0.915	-0.720	0.005
4	A	13	ILE	0	0.114	0.037	6.389	0.266	0.266	0.000	0.000	0.000	0.000
5	A	14	GLU	-1	-0.895	-0.947	8.838	-0.723	-0.723	0.000	0.000	0.000	0.000
6	A	15	LYS	1	0.760	0.910	6.676	2.029	2.029	0.000	0.000	0.000	0.000
7	A	16	MET	0	0.021	0.004	9.661	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	17	ALA	0	-0.052	-0.037	10.963	0.149	0.149	0.000	0.000	0.000	0.000
9	A	18	ASP	-1	-0.944	-0.962	11.122	-0.891	-0.891	0.000	0.000	0.000	0.000
10	A	19	PHE	0	-0.059	-0.020	8.382	0.009	0.009	0.000	0.000	0.000	0.000
11	A	20	SER	0	0.005	0.009	13.437	0.022	0.022	0.000	0.000	0.000	0.000
12	A	21	LEU	0	0.030	0.007	15.137	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	22	GLU	-1	-0.862	-0.944	16.521	-0.100	-0.100	0.000	0.000	0.000	0.000
14	A	23	GLU	-1	-0.871	-0.942	12.878	-0.228	-0.228	0.000	0.000	0.000	0.000
15	A	24	LEU	0	-0.012	-0.002	10.942	0.038	0.038	0.000	0.000	0.000	0.000
16	A	25	LEU	0	0.007	-0.001	12.434	0.066	0.066	0.000	0.000	0.000	0.000
17	A	26	GLY	0	0.023	0.013	14.069	0.058	0.058	0.000	0.000	0.000	0.000
18	A	27	MET	0	-0.066	-0.030	6.386	0.051	0.051	0.000	0.000	0.000	0.000
19	A	28	ALA	0	0.016	0.019	10.302	0.149	0.149	0.000	0.000	0.000	0.000
20	A	29	ILE	0	-0.005	0.004	12.232	0.084	0.084	0.000	0.000	0.000	0.000
21	A	30	LYS	1	0.928	0.963	9.398	-0.757	-0.757	0.000	0.000	0.000	0.000
22	A	31	ALA	0	-0.005	-0.004	9.000	0.153	0.153	0.000	0.000	0.000	0.000
23	A	32	GLU	-1	-0.747	-0.870	10.418	0.317	0.317	0.000	0.000	0.000	0.000
24	A	33	ILE	0	-0.101	-0.039	13.919	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	34	GLY	0	0.024	0.006	12.062	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	35	ALA	0	0.036	0.026	12.775	0.037	0.037	0.000	0.000	0.000	0.000
27	A	36	ARG	1	0.980	1.008	13.856	-0.341	-0.341	0.000	0.000	0.000	0.000
28	A	37	GLU	-1	-0.956	-0.984	15.257	0.679	0.679	0.000	0.000	0.000	0.000
29	A	38	PHE	0	-0.036	-0.007	13.786	0.001	0.001	0.000	0.000	0.000	0.000
30	A	39	TYR	0	0.057	0.005	14.843	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.843	0.928	18.261	-0.343	-0.343	0.000	0.000	0.000	0.000
32	A	41	SER	0	-0.012	-0.001	18.809	-0.042	-0.042	0.000	0.000	0.000	0.000
33	A	42	LEU	0	-0.018	-0.012	17.215	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	43	ALA	0	0.042	0.029	20.004	-0.037	-0.037	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.879	-0.948	23.242	0.277	0.277	0.000	0.000	0.000	0.000
36	A	45	LYS	1	0.759	0.928	21.584	-0.415	-0.415	0.000	0.000	0.000	0.000
37	A	46	ILE	0	0.056	0.024	21.927	0.009	0.009	0.000	0.000	0.000	0.000
38	A	47	LYN	0	-0.015	-0.008	25.564	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	48	ILE	0	0.040	0.020	25.902	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	49	GLU	-1	-0.958	-0.971	28.591	0.129	0.129	0.000	0.000	0.000	0.000
41	A	50	ALA	0	0.010	-0.015	29.045	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	51	LEU	0	0.045	0.034	22.232	0.001	0.001	0.000	0.000	0.000	0.000
43	A	52	LYS	1	0.823	0.923	24.461	-0.220	-0.220	0.000	0.000	0.000	0.000
44	A	53	GLU	-1	-0.929	-0.961	25.762	0.149	0.149	0.000	0.000	0.000	0.000
45	A	54	LYS	1	0.921	0.967	23.613	-0.125	-0.125	0.000	0.000	0.000	0.000
46	A	55	ILE	0	-0.030	-0.036	19.250	0.007	0.007	0.000	0.000	0.000	0.000
47	A	56	ASN	0	-0.003	-0.011	21.810	0.036	0.036	0.000	0.000	0.000	0.000
48	A	57	TRP	0	0.008	0.017	23.624	0.006	0.006	0.000	0.000	0.000	0.000
49	A	58	LEU	0	-0.006	-0.004	17.717	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	59	ALA	0	-0.004	-0.002	20.077	0.013	0.013	0.000	0.000	0.000	0.000
51	A	60	GLU	-1	-0.977	-1.021	21.141	0.171	0.171	0.000	0.000	0.000	0.000
52	A	61	GLU	-1	-0.884	-0.941	22.394	0.101	0.101	0.000	0.000	0.000	0.000
53	A	62	GLU	-1	-0.835	-0.899	15.964	0.297	0.297	0.000	0.000	0.000	0.000
54	A	63	LYN	0	-0.102	-0.027	19.401	0.023	0.023	0.000	0.000	0.000	0.000
55	A	64	LYS	1	0.850	0.935	21.793	-0.107	-0.107	0.000	0.000	0.000	0.000
56	A	65	HIS	0	0.002	-0.010	17.231	-0.052	-0.052	0.000	0.000	0.000	0.000
57	A	66	GLU	-1	-0.788	-0.893	17.627	0.268	0.268	0.000	0.000	0.000	0.000
58	A	67	ALA	0	-0.007	-0.019	19.111	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	68	LEU	0	-0.043	-0.018	21.489	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	69	LEU	0	0.022	0.018	15.664	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	70	ARG	1	0.877	0.940	19.151	-0.230	-0.230	0.000	0.000	0.000	0.000
62	A	71	LYS	1	0.930	0.980	21.338	-0.047	-0.047	0.000	0.000	0.000	0.000
63	A	72	LEU	0	0.048	0.021	20.422	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	73	TYR	0	0.008	-0.009	17.692	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	74	SER	0	-0.014	-0.003	21.646	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	75	GLN	0	-0.065	-0.048	25.107	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	76	MET	0	-0.045	-0.010	23.187	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	77	PHE	0	-0.024	-0.006	20.405	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	78	PRO	0	0.013	0.022	25.061	0.014	0.014	0.000	0.000	0.000	0.000
70	A	79	GLY	0	-0.009	-0.011	28.015	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	80	LYS	1	0.879	0.935	23.483	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	81	GLU	-1	-0.907	-0.948	22.631	0.095	0.095	0.000	0.000	0.000	0.000
73	A	82	VAL	0	-0.025	-0.009	16.854	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	83	VAL	0	0.003	0.012	15.719	0.025	0.025	0.000	0.000	0.000	0.000
75	A	84	PHE	0	-0.035	-0.026	12.372	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	85	PRO	0	-0.006	0.015	9.797	0.041	0.041	0.000	0.000	0.000	0.000
77	A	86	LYS	1	0.929	0.945	9.784	0.089	0.089	0.000	0.000	0.000	0.000
78	A	87	GLU	-1	-0.935	-0.957	6.035	-0.454	-0.454	0.000	0.000	0.000	0.000
79	A	88	HIS	1	0.958	0.968	2.632	-8.077	-7.564	2.239	-1.595	-1.157	-0.002
80	A	89	ILE	0	-0.006	0.000	2.532	-3.384	-2.158	1.409	-1.352	-1.284	-0.014
81	A	90	GLY	0	-0.002	0.018	3.477	0.478	1.006	0.033	-0.191	-0.369	-0.001
82	A	91	PRO	0	-0.053	-0.035	2.930	2.035	4.132	0.593	-1.206	-1.482	-0.009
83	A	92	GLU	-1	-0.919	-0.969	4.065	1.520	1.584	0.000	-0.012	-0.052	0.000
84	A	93	LEU	0	-0.030	-0.005	6.432	-0.103	-0.103	0.000	0.000	0.000	0.000
85	A	94	GLN	0	0.030	0.016	9.535	0.144	0.144	0.000	0.000	0.000	0.000
86	A	95	PRO	0	0.011	0.016	12.252	-0.101	-0.101	0.000	0.000	0.000	0.000
87	A	96	VAL	0	0.003	0.000	15.990	0.008	0.008	0.000	0.000	0.000	0.000
88	A	97	ALA	0	0.045	-0.010	17.836	-0.071	-0.071	0.000	0.000	0.000	0.000
89	A	98	ARG	1	0.929	0.961	15.495	-0.679	-0.679	0.000	0.000	0.000	0.000
90	A	99	GLU	-1	-0.935	-0.979	21.842	0.265	0.265	0.000	0.000	0.000	0.000
91	A	100	LEU	0	-0.048	-0.016	20.035	0.012	0.012	0.000	0.000	0.000	0.000
92	A	101	GLU	-1	-0.905	-0.949	23.700	0.269	0.269	0.000	0.000	0.000	0.000
93	A	102	LYS	1	0.889	0.956	22.685	-0.300	-0.300	0.000	0.000	0.000	0.000
94	A	103	VAL	0	0.079	0.025	23.800	0.026	0.026	0.000	0.000	0.000	0.000
95	A	104	GLN	0	0.015	0.001	18.559	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	105	ASP	-1	-0.857	-0.936	19.227	0.389	0.389	0.000	0.000	0.000	0.000
97	A	106	ILE	0	-0.020	-0.014	18.541	0.058	0.058	0.000	0.000	0.000	0.000
98	A	107	ILE	0	0.008	0.003	18.267	0.024	0.024	0.000	0.000	0.000	0.000
99	A	108	ASP	-1	-0.864	-0.927	14.990	0.420	0.420	0.000	0.000	0.000	0.000
100	A	109	LEU	0	-0.040	-0.030	14.069	0.078	0.078	0.000	0.000	0.000	0.000
101	A	110	ILE	0	0.032	0.031	14.425	0.048	0.048	0.000	0.000	0.000	0.000
102	A	111	ARG	1	0.887	0.940	13.204	-0.371	-0.371	0.000	0.000	0.000	0.000
103	A	112	TRP	0	-0.030	-0.031	5.892	0.112	0.112	0.000	0.000	0.000	0.000
104	A	113	ALA	0	0.032	0.037	10.003	0.087	0.087	0.000	0.000	0.000	0.000
105	A	114	MET	0	0.005	0.015	12.206	-0.060	-0.060	0.000	0.000	0.000	0.000
106	A	115	LYS	1	0.807	0.903	7.558	0.316	0.316	0.000	0.000	0.000	0.000
107	A	116	ALA	0	0.022	-0.014	7.877	-0.173	-0.173	0.000	0.000	0.000	0.000
108	A	117	GLH	0	-0.024	-0.041	8.875	-0.107	-0.107	0.000	0.000	0.000	0.000
109	A	118	GLU	-1	-0.916	-0.935	10.402	-0.457	-0.457	0.000	0.000	0.000	0.000
110	A	119	ILE	0	-0.022	-0.030	5.982	-0.190	-0.190	0.000	0.000	0.000	0.000
111	A	120	ALA	0	0.036	0.033	9.077	-0.116	-0.116	0.000	0.000	0.000	0.000
112	A	121	ALA	0	0.030	0.009	11.194	-0.045	-0.045	0.000	0.000	0.000	0.000
113	A	122	GLU	-1	-0.954	-0.982	11.372	-0.755	-0.755	0.000	0.000	0.000	0.000
114	A	123	PHE	0	0.002	-0.006	9.025	-0.046	-0.046	0.000	0.000	0.000	0.000
115	A	124	TYR	0	-0.068	-0.076	12.356	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	125	LEU	0	0.019	0.016	15.585	0.025	0.025	0.000	0.000	0.000	0.000
117	A	126	LYS	1	0.902	0.975	14.343	0.543	0.543	0.000	0.000	0.000	0.000
118	A	127	LEU	0	-0.013	-0.033	13.827	0.024	0.024	0.000	0.000	0.000	0.000
119	A	128	GLU	-1	-0.861	-0.948	16.790	-0.124	-0.124	0.000	0.000	0.000	0.000
120	A	129	GLU	-1	-0.890	-0.941	19.691	-0.191	-0.191	0.000	0.000	0.000	0.000
121	A	130	MET	0	-0.140	-0.065	16.520	-0.023	-0.023	0.000	0.000	0.000	0.000
122	A	131	VAL	0	0.007	0.017	19.718	0.015	0.015	0.000	0.000	0.000	0.000
123	A	132	LYS	1	0.954	0.963	22.149	0.146	0.146	0.000	0.000	0.000	0.000
124	A	133	GLU	-1	-0.870	-0.946	25.959	-0.047	-0.047	0.000	0.000	0.000	0.000
125	A	134	GLU	-1	-0.876	-0.973	27.125	-0.096	-0.096	0.000	0.000	0.000	0.000
126	A	135	GLU	-1	-0.954	-0.976	27.854	-0.022	-0.022	0.000	0.000	0.000	0.000
127	A	136	LYS	1	0.897	0.948	23.926	0.043	0.043	0.000	0.000	0.000	0.000
128	A	137	LYS	1	0.938	0.991	23.047	0.138	0.138	0.000	0.000	0.000	0.000
129	A	138	ARG	1	0.950	0.985	23.728	0.052	0.052	0.000	0.000	0.000	0.000
130	A	139	LEU	0	-0.018	-0.009	22.382	0.008	0.008	0.000	0.000	0.000	0.000
131	A	140	MET	0	-0.007	0.025	16.805	0.018	0.018	0.000	0.000	0.000	0.000
132	A	141	ARG	1	0.924	0.981	19.768	0.134	0.134	0.000	0.000	0.000	0.000
133	A	142	TYR	0	-0.022	-0.015	21.776	0.012	0.012	0.000	0.000	0.000	0.000
134	A	143	LEU	0	-0.001	-0.002	17.993	0.014	0.014	0.000	0.000	0.000	0.000
135	A	144	ALA	0	0.033	0.014	17.117	0.018	0.018	0.000	0.000	0.000	0.000
136	A	145	ASP	-1	-0.928	-0.968	18.168	-0.074	-0.074	0.000	0.000	0.000	0.000
137	A	146	MET	0	-0.060	-0.016	20.351	0.005	0.005	0.000	0.000	0.000	0.000
138	A	147	GLU	-1	-0.816	-0.908	14.173	0.203	0.203	0.000	0.000	0.000	0.000
139	A	148	ARG	1	0.898	0.943	16.807	0.141	0.141	0.000	0.000	0.000	0.000
140	A	149	GLY	0	-0.015	-0.018	18.007	0.004	0.004	0.000	0.000	0.000	0.000
141	A	150	HIS	0	0.042	0.020	17.230	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	151	TYR	0	-0.008	0.014	14.241	0.011	0.011	0.000	0.000	0.000	0.000
143	A	152	TYR	0	-0.049	-0.036	16.790	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	153	THR	0	-0.029	-0.008	20.134	0.003	0.003	0.000	0.000	0.000	0.000
145	A	154	LEU	0	0.021	-0.003	15.324	0.006	0.006	0.000	0.000	0.000	0.000
146	A	155	ARG	1	0.937	0.964	17.848	0.048	0.048	0.000	0.000	0.000	0.000
147	A	156	ALA	0	-0.002	0.014	19.407	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	157	GLU	-1	-0.849	-0.938	21.145	0.145	0.145	0.000	0.000	0.000	0.000
149	A	158	TYR	0	-0.035	-0.028	18.168	0.011	0.011	0.000	0.000	0.000	0.000
150	A	159	GLU	-1	-0.957	-0.990	20.765	0.032	0.032	0.000	0.000	0.000	0.000
151	A	160	LEU	0	-0.011	-0.011	23.430	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	161	LEU	0	-0.068	-0.029	21.565	0.004	0.004	0.000	0.000	0.000	0.000
153	A	162	LEU	0	-0.033	-0.004	21.593	0.006	0.006	0.000	0.000	0.000	0.000
154	A	163	ASN	0	-0.071	-0.047	25.227	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	164	TRP	0	-0.022	-0.001	27.387	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	165	GLU	-1	-0.947	-0.972	26.373	0.155	0.155	0.000	0.000	0.000	0.000
157	A	166	MET	0	-0.037	-0.003	24.653	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	167	TYR	0	-0.018	-0.006	26.928	-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)