FMO DATABASE

FMODB ID: ZV9VN

Calculation Name: 4F82-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F82

Chain ID: A

ChEMBL ID:

UniProt ID: B4E5Y6

Base Structure: X-ray

Registration Date: 2023-09-23

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	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1656649.372319
FMO2-HF: Nuclear repulsion	1591832.731976
FMO2-HF: Total energy	-64816.640343
FMO2-MP2: Total energy	-65000.945406

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:-2:HIS)

Summations of interaction energy for fragment #1(A:-2:HIS)

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.
-2.607	1.259	0.235	-1.625	-2.475	-0.001

Interaction energy analysis for fragmet #1(A:-2:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.024

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	0	HIS	0	-0.015	-0.004	3.741	1.449	3.125	-0.005	-0.869	-0.802	0.002
4	A	1	MET	0	-0.036	-0.005	6.237	-0.183	-0.183	0.000	0.000	0.000	0.000
5	A	2	ILE	0	-0.028	-0.008	8.333	-0.210	-0.210	0.000	0.000	0.000	0.000
6	A	3	GLN	0	-0.012	-0.022	11.486	0.253	0.253	0.000	0.000	0.000	0.000
7	A	4	VAL	0	-0.003	-0.011	14.798	-0.062	-0.062	0.000	0.000	0.000	0.000
8	A	5	GLY	0	-0.009	-0.001	18.579	0.003	0.003	0.000	0.000	0.000	0.000
9	A	6	ASP	-1	-0.839	-0.906	13.370	-0.780	-0.780	0.000	0.000	0.000	0.000
10	A	7	ALA	0	-0.043	-0.031	15.407	0.068	0.068	0.000	0.000	0.000	0.000
11	A	8	LEU	0	0.006	0.009	13.257	-0.140	-0.140	0.000	0.000	0.000	0.000
12	A	9	PRO	0	0.013	0.020	9.004	0.027	0.027	0.000	0.000	0.000	0.000
13	A	10	ASP	-1	-0.790	-0.884	11.239	-0.813	-0.813	0.000	0.000	0.000	0.000
14	A	11	ALA	0	-0.041	-0.022	9.833	-0.392	-0.392	0.000	0.000	0.000	0.000
15	A	12	GLN	0	-0.017	-0.004	11.590	0.187	0.187	0.000	0.000	0.000	0.000
16	A	13	LEU	0	0.015	0.023	13.174	0.062	0.062	0.000	0.000	0.000	0.000
17	A	14	PHE	0	-0.026	-0.027	15.634	0.008	0.008	0.000	0.000	0.000	0.000
18	A	15	GLU	-1	-0.765	-0.870	18.972	-0.120	-0.120	0.000	0.000	0.000	0.000
19	A	16	PHE	0	-0.022	-0.019	22.181	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	17	ILE	0	-0.033	-0.002	25.273	0.001	0.001	0.000	0.000	0.000	0.000
21	A	18	ASP	-1	-0.835	-0.928	28.497	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	19	ASP	-1	-0.802	-0.848	31.995	-0.088	-0.088	0.000	0.000	0.000	0.000
23	A	20	ALA	0	-0.016	-0.017	33.026	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	21	ARG	1	0.808	0.861	28.193	0.126	0.126	0.000	0.000	0.000	0.000
25	A	22	GLU	-1	-0.851	-0.925	32.983	-0.152	-0.152	0.000	0.000	0.000	0.000
26	A	23	GLY	0	-0.035	-0.027	30.239	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	24	CYS	0	-0.085	-0.024	28.315	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	25	THR	0	-0.041	-0.030	27.592	0.013	0.013	0.000	0.000	0.000	0.000
29	A	26	LEU	0	-0.002	0.009	29.218	0.001	0.001	0.000	0.000	0.000	0.000
30	A	27	GLY	0	0.025	0.011	27.986	0.007	0.007	0.000	0.000	0.000	0.000
31	A	28	PRO	0	-0.071	-0.024	22.337	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	29	ASN	0	0.006	0.000	23.364	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	30	ALA	0	0.015	0.009	19.020	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	31	CYS	0	-0.072	-0.036	18.472	0.012	0.012	0.000	0.000	0.000	0.000
35	A	32	SER	0	0.015	-0.003	16.191	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	33	VAL	0	0.040	0.008	13.239	0.098	0.098	0.000	0.000	0.000	0.000
37	A	34	ARG	1	0.821	0.876	14.999	0.894	0.894	0.000	0.000	0.000	0.000
38	A	35	ASP	-1	-0.869	-0.936	17.594	-0.502	-0.502	0.000	0.000	0.000	0.000
39	A	36	GLN	0	-0.030	-0.005	19.525	0.098	0.098	0.000	0.000	0.000	0.000
40	A	37	VAL	0	-0.013	-0.003	18.508	0.049	0.049	0.000	0.000	0.000	0.000
41	A	38	ALA	0	-0.006	0.004	21.255	0.012	0.012	0.000	0.000	0.000	0.000
42	A	39	GLY	0	-0.063	-0.033	23.143	0.031	0.031	0.000	0.000	0.000	0.000
43	A	40	LYS	1	0.805	0.901	24.210	0.307	0.307	0.000	0.000	0.000	0.000
44	A	41	ARG	1	0.819	0.905	24.385	0.135	0.135	0.000	0.000	0.000	0.000
45	A	42	VAL	0	-0.023	-0.012	21.244	0.023	0.023	0.000	0.000	0.000	0.000
46	A	43	VAL	0	0.020	0.019	22.035	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	44	ILE	0	-0.010	-0.005	16.053	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	45	PHE	0	0.030	0.007	18.277	0.024	0.024	0.000	0.000	0.000	0.000
49	A	46	GLY	0	0.040	0.029	15.120	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	47	LEU	0	-0.003	-0.018	15.854	0.049	0.049	0.000	0.000	0.000	0.000
51	A	48	PRO	0	0.002	-0.002	14.821	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	49	GLY	0	0.045	0.006	15.653	0.053	0.053	0.000	0.000	0.000	0.000
53	A	50	ALA	0	0.049	0.044	18.117	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	51	PHE	0	-0.009	-0.010	21.333	0.034	0.034	0.000	0.000	0.000	0.000
55	A	52	THR	0	-0.035	-0.009	20.250	0.007	0.007	0.000	0.000	0.000	0.000
56	A	53	PRO	0	0.034	0.010	23.402	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	54	THR	0	0.019	0.016	23.333	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	55	CYS	0	-0.046	-0.003	20.521	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	56	SER	0	0.022	0.012	23.312	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	57	ALA	0	-0.002	-0.004	26.401	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	58	GLN	0	-0.014	-0.011	27.041	0.006	0.006	0.000	0.000	0.000	0.000
62	A	59	HIS	0	-0.028	-0.001	19.643	0.013	0.013	0.000	0.000	0.000	0.000
63	A	60	VAL	0	0.042	0.016	23.360	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	61	PRO	0	0.007	0.009	25.600	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	62	GLY	0	0.093	0.062	28.543	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	63	TYR	0	-0.029	-0.045	22.919	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	64	VAL	0	-0.026	-0.009	27.712	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	65	GLU	-1	-0.959	-0.989	30.329	0.037	0.037	0.000	0.000	0.000	0.000
69	A	66	HIS	0	-0.035	-0.028	30.138	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	67	ALA	0	0.018	0.024	30.459	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	68	GLU	-1	-0.797	-0.899	31.470	-0.050	-0.050	0.000	0.000	0.000	0.000
72	A	69	GLN	0	-0.023	-0.008	33.582	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	70	LEU	0	0.033	0.010	27.487	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	71	ARG	1	0.842	0.922	30.148	0.097	0.097	0.000	0.000	0.000	0.000
75	A	72	ALA	0	-0.016	-0.007	31.970	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	73	ALA	0	-0.053	-0.017	31.984	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	74	GLY	0	-0.027	-0.001	31.805	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	75	ILE	0	-0.034	-0.020	26.044	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	76	ASP	-1	-0.807	-0.904	26.875	-0.182	-0.182	0.000	0.000	0.000	0.000
80	A	77	GLU	-1	-0.831	-0.882	23.969	-0.228	-0.228	0.000	0.000	0.000	0.000
81	A	78	ILE	0	0.028	0.016	23.942	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	79	TRP	0	-0.057	-0.041	16.481	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	80	CYS	0	-0.009	0.018	20.209	0.026	0.026	0.000	0.000	0.000	0.000
84	A	81	VAL	0	0.018	0.004	13.781	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	82	SER	0	-0.010	-0.033	14.917	0.085	0.085	0.000	0.000	0.000	0.000
86	A	83	VAL	0	-0.037	0.010	10.353	-0.060	-0.060	0.000	0.000	0.000	0.000
87	A	84	ASN	0	0.003	-0.011	13.540	0.108	0.108	0.000	0.000	0.000	0.000
88	A	85	ASP	-1	-0.773	-0.892	16.997	0.071	0.071	0.000	0.000	0.000	0.000
89	A	86	ALA	0	0.066	0.009	19.015	0.004	0.004	0.000	0.000	0.000	0.000
90	A	87	PHE	0	-0.002	0.006	21.450	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	88	VAL	0	-0.027	-0.015	21.766	0.000	0.000	0.000	0.000	0.000	0.000
92	A	89	MET	0	0.000	-0.004	18.741	0.022	0.022	0.000	0.000	0.000	0.000
93	A	90	GLY	0	0.036	0.019	22.636	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	91	ALA	0	-0.064	-0.033	25.925	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	92	TRP	0	0.021	0.005	21.080	0.002	0.002	0.000	0.000	0.000	0.000
96	A	93	GLY	0	0.035	0.012	26.109	0.000	0.000	0.000	0.000	0.000	0.000
97	A	94	ARG	1	0.827	0.921	27.292	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	95	ASP	-1	-0.901	-0.956	29.662	0.070	0.070	0.000	0.000	0.000	0.000
99	A	96	LEU	0	-0.092	-0.047	26.502	0.006	0.006	0.000	0.000	0.000	0.000
100	A	97	HIS	0	-0.036	-0.017	30.397	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	98	THR	0	-0.007	-0.006	26.633	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	99	ALA	0	0.034	0.018	29.556	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	100	GLY	0	-0.032	-0.016	30.510	0.003	0.003	0.000	0.000	0.000	0.000
104	A	101	LYS	1	0.752	0.868	30.142	0.025	0.025	0.000	0.000	0.000	0.000
105	A	102	VAL	0	-0.006	-0.015	24.256	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	103	ARG	1	0.799	0.869	22.982	0.230	0.230	0.000	0.000	0.000	0.000
107	A	104	MET	0	-0.050	-0.023	21.997	0.013	0.013	0.000	0.000	0.000	0.000
108	A	105	MET	0	-0.007	0.009	17.800	0.007	0.007	0.000	0.000	0.000	0.000
109	A	106	ALA	0	-0.006	-0.001	17.034	0.023	0.023	0.000	0.000	0.000	0.000
110	A	107	ASP	-1	-0.686	-0.835	10.482	-0.394	-0.394	0.000	0.000	0.000	0.000
111	A	108	GLY	0	-0.014	0.000	12.520	0.105	0.105	0.000	0.000	0.000	0.000
112	A	109	SER	0	-0.028	-0.020	10.985	0.157	0.157	0.000	0.000	0.000	0.000
113	A	110	ALA	0	-0.036	-0.015	7.897	0.142	0.142	0.000	0.000	0.000	0.000
114	A	111	ALA	0	0.019	0.023	6.963	-0.035	-0.035	0.000	0.000	0.000	0.000
115	A	112	PHE	0	0.059	0.006	6.615	-0.720	-0.720	0.000	0.000	0.000	0.000
116	A	113	THR	0	-0.059	-0.049	8.005	-0.132	-0.132	0.000	0.000	0.000	0.000
117	A	114	HIS	0	0.031	0.010	2.906	-0.259	1.483	0.240	-0.586	-1.396	-0.002
118	A	115	ALA	0	-0.048	-0.003	3.914	-1.949	-1.617	0.001	-0.159	-0.174	-0.001
119	A	116	LEU	0	-0.004	-0.001	5.521	0.063	0.063	0.000	0.000	0.000	0.000
120	A	117	GLY	0	0.031	0.025	4.931	0.236	0.236	0.000	0.000	0.000	0.000
121	A	118	LEU	0	-0.028	-0.016	6.000	0.421	0.421	0.000	0.000	0.000	0.000
122	A	119	THR	0	-0.008	-0.018	4.175	-0.067	0.049	-0.001	-0.011	-0.103	0.000
123	A	120	GLN	0	-0.059	-0.036	7.189	0.190	0.190	0.000	0.000	0.000	0.000
124	A	121	ASP	-1	-0.793	-0.880	8.728	1.271	1.271	0.000	0.000	0.000	0.000
125	A	122	LEU	0	-0.030	-0.017	10.375	-0.187	-0.187	0.000	0.000	0.000	0.000
126	A	123	SER	0	-0.019	-0.047	12.678	-0.144	-0.144	0.000	0.000	0.000	0.000
127	A	124	ALA	0	-0.041	-0.015	15.216	-0.085	-0.085	0.000	0.000	0.000	0.000
128	A	125	ARG	1	0.892	0.951	17.423	-0.582	-0.582	0.000	0.000	0.000	0.000
129	A	126	GLY	0	0.026	0.012	18.775	-0.040	-0.040	0.000	0.000	0.000	0.000
130	A	127	MET	0	-0.049	-0.012	16.313	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	128	GLY	0	0.035	0.036	13.532	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	129	ILE	0	-0.009	-0.009	6.736	0.000	0.000	0.000	0.000	0.000	0.000
133	A	130	ARG	1	0.816	0.900	10.111	-0.774	-0.774	0.000	0.000	0.000	0.000
134	A	131	SER	0	0.072	0.006	9.824	0.227	0.227	0.000	0.000	0.000	0.000
135	A	132	LEU	0	-0.020	0.006	9.891	-0.056	-0.056	0.000	0.000	0.000	0.000
136	A	133	ARG	1	0.826	0.909	12.805	-0.375	-0.375	0.000	0.000	0.000	0.000
137	A	134	TYR	0	0.007	0.011	12.630	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	135	ALA	0	0.025	0.012	16.640	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	136	MET	0	-0.012	0.001	13.768	0.006	0.006	0.000	0.000	0.000	0.000
140	A	137	VAL	0	0.017	0.027	19.201	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	138	ILE	0	-0.009	-0.003	16.772	-0.036	-0.036	0.000	0.000	0.000	0.000
142	A	139	ASP	-1	-0.791	-0.908	20.616	-0.210	-0.210	0.000	0.000	0.000	0.000
143	A	140	GLY	0	0.033	0.020	22.491	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	141	GLY	0	-0.004	0.008	19.453	-0.038	-0.038	0.000	0.000	0.000	0.000
145	A	142	VAL	0	-0.032	-0.021	17.920	-0.094	-0.094	0.000	0.000	0.000	0.000
146	A	143	VAL	0	0.023	0.019	15.259	0.066	0.066	0.000	0.000	0.000	0.000
147	A	144	LYS	1	0.829	0.923	18.555	0.328	0.328	0.000	0.000	0.000	0.000
148	A	145	THR	0	0.031	0.009	21.288	0.017	0.017	0.000	0.000	0.000	0.000
149	A	146	LEU	0	-0.004	-0.007	14.088	-0.027	-0.027	0.000	0.000	0.000	0.000
150	A	147	ALA	0	0.003	0.012	18.519	0.017	0.017	0.000	0.000	0.000	0.000
151	A	148	VAL	0	0.020	-0.001	12.610	0.009	0.009	0.000	0.000	0.000	0.000
152	A	149	GLU	-1	-0.722	-0.820	16.027	0.202	0.202	0.000	0.000	0.000	0.000
153	A	150	ALA	0	0.011	0.006	15.290	0.077	0.077	0.000	0.000	0.000	0.000
154	A	151	PRO	0	0.034	-0.013	13.213	-0.025	-0.025	0.000	0.000	0.000	0.000
155	A	152	GLY	0	-0.057	-0.023	15.809	-0.043	-0.043	0.000	0.000	0.000	0.000
156	A	153	LYS	1	0.768	0.880	18.824	-0.307	-0.307	0.000	0.000	0.000	0.000
157	A	154	PHE	0	-0.046	-0.059	20.355	0.018	0.018	0.000	0.000	0.000	0.000
158	A	155	GLU	-1	-0.813	-0.882	22.527	0.215	0.215	0.000	0.000	0.000	0.000
159	A	156	VAL	0	-0.021	-0.003	20.031	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	157	SER	0	-0.040	-0.045	19.703	-0.021	-0.021	0.000	0.000	0.000	0.000
161	A	158	ASP	-1	-0.788	-0.858	21.707	0.060	0.060	0.000	0.000	0.000	0.000
162	A	159	ALA	0	0.035	0.013	25.003	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	160	ALA	0	0.010	0.019	27.116	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	161	SER	0	-0.035	-0.052	25.704	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	162	VAL	0	-0.016	0.008	23.255	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	163	LEU	0	-0.011	-0.012	26.132	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	164	ALA	0	-0.054	-0.022	29.807	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	165	THR	0	-0.079	-0.060	26.086	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	166	LEU	0	-0.017	0.008	26.702	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	167	THR	0	-0.006	-0.004	27.601	0.004	0.004	0.000	0.000	0.000	0.000
171	A	168	SER	0	-0.001	0.008	29.994	-0.015	-0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:HIS)