FMO DATABASE

FMODB ID: V5VG1

Calculation Name: 1F3V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1F3V

Chain ID: A

ChEMBL ID:

UniProt ID: Q15628

Base Structure: X-ray

Registration Date: 2023-06-22

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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1536057.36743
FMO2-HF: Nuclear repulsion	1474213.576935
FMO2-HF: Total energy	-61843.790495
FMO2-MP2: Total energy	-62023.279147

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:8:HIS)

Summations of interaction energy for fragment #1(A:8: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.
-8.269	-3.308	0.035	-2.099	-2.898	0.007

Interaction energy analysis for fragmet #1(A:8:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.036

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	10	GLU	-1	-0.906	-0.946	3.512	-7.232	-3.131	0.035	-1.981	-2.155	0.007
4	A	11	TRP	0	-0.053	-0.022	3.948	-0.415	0.096	0.002	-0.091	-0.422	0.000
5	A	12	VAL	0	0.037	0.009	4.069	-0.856	-0.659	-0.001	-0.016	-0.180	0.000
6	A	13	GLY	0	0.039	0.025	6.367	0.929	0.929	0.000	0.000	0.000	0.000
7	A	14	SER	0	-0.056	-0.035	8.771	-0.426	-0.426	0.000	0.000	0.000	0.000
8	A	15	ALA	0	0.006	-0.006	11.931	0.234	0.234	0.000	0.000	0.000	0.000
9	A	16	TYR	0	-0.026	-0.010	15.500	-0.148	-0.148	0.000	0.000	0.000	0.000
10	A	17	LEU	0	0.006	0.000	18.936	0.069	0.069	0.000	0.000	0.000	0.000
11	A	18	PHE	0	-0.002	-0.012	21.777	-0.046	-0.046	0.000	0.000	0.000	0.000
12	A	19	VAL	0	0.003	-0.006	25.215	0.022	0.022	0.000	0.000	0.000	0.000
13	A	20	GLU	-1	-0.823	-0.922	28.080	0.037	0.037	0.000	0.000	0.000	0.000
14	A	21	SER	0	0.011	0.003	31.726	0.008	0.008	0.000	0.000	0.000	0.000
15	A	22	SER	0	-0.010	-0.016	35.260	0.006	0.006	0.000	0.000	0.000	0.000
16	A	23	LEU	0	-0.040	-0.014	38.216	0.001	0.001	0.000	0.000	0.000	0.000
17	A	24	ASP	-1	-0.872	-0.941	40.201	0.016	0.016	0.000	0.000	0.000	0.000
18	A	25	LYS	1	0.926	0.946	40.969	0.039	0.039	0.000	0.000	0.000	0.000
19	A	26	VAL	0	-0.100	-0.022	37.167	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	27	VAL	0	0.027	0.005	36.131	0.001	0.001	0.000	0.000	0.000	0.000
21	A	28	LEU	0	0.041	0.006	31.080	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	29	SER	0	0.029	0.028	31.808	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	30	ASP	-1	-0.916	-0.947	33.318	-0.083	-0.083	0.000	0.000	0.000	0.000
24	A	31	ALA	0	-0.026	-0.008	34.773	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	32	TYR	0	-0.031	-0.049	26.841	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	33	ALA	0	-0.022	-0.021	32.829	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	34	HIS	0	0.029	0.034	34.491	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	35	PRO	0	0.039	0.007	36.220	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	36	GLN	0	-0.047	-0.011	37.083	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	37	GLN	0	-0.023	-0.024	36.373	0.013	0.013	0.000	0.000	0.000	0.000
31	A	38	LYS	1	0.889	0.956	29.480	0.242	0.242	0.000	0.000	0.000	0.000
32	A	39	VAL	0	0.033	0.012	31.317	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	40	ALA	0	-0.012	0.002	31.612	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	41	VAL	0	0.028	0.008	29.688	0.005	0.005	0.000	0.000	0.000	0.000
35	A	42	TYR	0	-0.010	-0.020	23.916	0.003	0.003	0.000	0.000	0.000	0.000
36	A	43	ARG	1	0.961	0.971	27.495	0.179	0.179	0.000	0.000	0.000	0.000
37	A	44	ALA	0	-0.010	-0.003	29.127	0.003	0.003	0.000	0.000	0.000	0.000
38	A	45	LEU	0	0.009	0.002	25.295	0.017	0.017	0.000	0.000	0.000	0.000
39	A	46	GLN	0	-0.041	-0.040	24.088	0.035	0.035	0.000	0.000	0.000	0.000
40	A	47	ALA	0	-0.015	-0.008	25.058	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	48	ALA	0	0.010	0.007	27.128	0.014	0.014	0.000	0.000	0.000	0.000
42	A	49	LEU	0	0.003	-0.006	20.944	0.030	0.030	0.000	0.000	0.000	0.000
43	A	50	ALA	0	-0.004	0.010	23.045	0.021	0.021	0.000	0.000	0.000	0.000
44	A	51	GLU	-1	-0.890	-0.900	24.032	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	52	SER	0	-0.024	-0.028	25.098	0.026	0.026	0.000	0.000	0.000	0.000
46	A	53	GLY	0	-0.017	-0.007	21.456	0.044	0.044	0.000	0.000	0.000	0.000
47	A	54	GLY	0	-0.044	-0.051	19.016	0.051	0.051	0.000	0.000	0.000	0.000
48	A	55	SER	0	0.045	0.029	19.069	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	56	PRO	0	0.074	0.020	18.767	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	57	ASP	-1	-0.922	-0.958	16.714	-0.660	-0.660	0.000	0.000	0.000	0.000
51	A	58	VAL	0	-0.073	-0.039	14.041	-0.103	-0.103	0.000	0.000	0.000	0.000
52	A	59	LEU	0	-0.046	-0.003	14.388	0.073	0.073	0.000	0.000	0.000	0.000
53	A	60	GLN	0	0.039	0.031	13.319	-0.145	-0.145	0.000	0.000	0.000	0.000
54	A	61	MET	0	0.000	0.018	16.225	0.059	0.059	0.000	0.000	0.000	0.000
55	A	62	LEU	0	-0.022	-0.017	12.520	-0.050	-0.050	0.000	0.000	0.000	0.000
56	A	63	LYS	1	0.878	0.917	17.190	0.355	0.355	0.000	0.000	0.000	0.000
57	A	64	ILE	0	-0.003	0.007	20.328	0.046	0.046	0.000	0.000	0.000	0.000
58	A	65	HIS	0	-0.024	-0.012	19.663	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	66	ARG	1	0.900	0.925	24.995	0.142	0.142	0.000	0.000	0.000	0.000
60	A	67	SER	0	-0.074	-0.078	26.959	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	68	ASP	-1	-0.873	-0.906	29.109	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	69	PRO	0	0.017	0.026	32.296	0.008	0.008	0.000	0.000	0.000	0.000
63	A	70	GLN	0	-0.025	-0.024	28.762	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	71	LEU	0	-0.046	-0.022	27.267	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	72	ILE	0	0.016	0.016	21.899	0.023	0.023	0.000	0.000	0.000	0.000
66	A	73	VAL	0	-0.005	0.000	20.260	-0.050	-0.050	0.000	0.000	0.000	0.000
67	A	74	GLN	0	0.015	0.014	14.213	0.068	0.068	0.000	0.000	0.000	0.000
68	A	75	LEU	0	-0.018	-0.014	16.013	-0.088	-0.088	0.000	0.000	0.000	0.000
69	A	76	ARG	1	0.943	0.964	7.657	2.138	2.138	0.000	0.000	0.000	0.000
70	A	77	PHE	0	-0.026	-0.020	11.309	0.023	0.023	0.000	0.000	0.000	0.000
71	A	78	CYS	0	-0.021	-0.010	9.807	-0.140	-0.140	0.000	0.000	0.000	0.000
72	A	79	GLY	0	0.066	0.021	8.669	0.077	0.077	0.000	0.000	0.000	0.000
73	A	80	ARG	1	0.825	0.866	7.407	-2.010	-2.010	0.000	0.000	0.000	0.000
74	A	81	GLN	0	0.032	0.009	9.374	-0.064	-0.064	0.000	0.000	0.000	0.000
75	A	82	PRO	0	-0.019	-0.006	11.762	0.005	0.005	0.000	0.000	0.000	0.000
76	A	83	CYS	0	-0.009	0.023	11.761	0.011	0.011	0.000	0.000	0.000	0.000
77	A	84	GLY	0	0.078	0.037	13.550	0.004	0.004	0.000	0.000	0.000	0.000
78	A	85	ARG	1	0.902	0.958	15.264	-0.104	-0.104	0.000	0.000	0.000	0.000
79	A	86	PHE	0	0.023	0.017	16.746	-0.038	-0.038	0.000	0.000	0.000	0.000
80	A	87	LEU	0	0.026	0.004	15.056	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	88	ARG	1	0.800	0.903	16.036	-0.603	-0.603	0.000	0.000	0.000	0.000
82	A	89	ALA	0	0.041	0.025	21.325	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	90	TYR	0	-0.089	-0.068	21.555	-0.045	-0.045	0.000	0.000	0.000	0.000
84	A	91	ARG	1	0.820	0.891	20.841	-0.487	-0.487	0.000	0.000	0.000	0.000
85	A	92	GLU	-1	-0.914	-0.941	24.678	0.291	0.291	0.000	0.000	0.000	0.000
86	A	93	GLY	0	-0.019	0.003	26.695	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	94	ALA	0	0.001	-0.001	26.115	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	95	LEU	0	0.022	0.001	22.537	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	96	ARG	1	0.947	0.967	26.232	-0.142	-0.142	0.000	0.000	0.000	0.000
90	A	97	ALA	0	-0.023	-0.005	29.167	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	98	ALA	0	0.025	0.003	28.487	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	99	LEU	0	0.007	0.002	26.059	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	100	GLN	0	-0.012	0.001	30.238	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	101	ARG	1	0.822	0.891	31.219	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	102	SER	0	-0.005	-0.005	30.074	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	103	LEU	0	0.055	0.017	30.332	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	104	ALA	0	-0.023	0.003	33.920	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	105	ALA	0	-0.018	-0.012	36.385	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	106	ALA	0	-0.051	-0.020	34.251	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	107	LEU	0	-0.056	-0.027	35.411	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	108	ALA	0	-0.027	-0.002	38.553	0.005	0.005	0.000	0.000	0.000	0.000
102	A	109	GLN	0	0.022	0.004	40.420	0.001	0.001	0.000	0.000	0.000	0.000
103	A	110	HIS	0	0.004	0.006	41.367	0.001	0.001	0.000	0.000	0.000	0.000
104	A	111	SER	0	-0.004	-0.013	39.960	0.005	0.005	0.000	0.000	0.000	0.000
105	A	112	VAL	0	0.013	0.014	35.137	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	113	PRO	0	-0.024	-0.008	35.680	0.001	0.001	0.000	0.000	0.000	0.000
107	A	114	LEU	0	0.004	-0.003	30.475	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	115	GLN	0	-0.002	0.019	31.769	0.013	0.013	0.000	0.000	0.000	0.000
109	A	116	LEU	0	-0.019	-0.017	26.075	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	117	GLU	-1	-0.765	-0.862	25.289	0.206	0.206	0.000	0.000	0.000	0.000
111	A	118	LEU	0	-0.023	0.014	18.298	-0.030	-0.030	0.000	0.000	0.000	0.000
112	A	119	ARG	1	0.836	0.908	19.779	-0.159	-0.159	0.000	0.000	0.000	0.000
113	A	120	ALA	0	0.059	0.046	14.558	-0.074	-0.074	0.000	0.000	0.000	0.000
114	A	121	GLY	0	0.048	0.031	16.290	0.098	0.098	0.000	0.000	0.000	0.000
115	A	122	ALA	0	-0.046	-0.037	16.885	-0.060	-0.060	0.000	0.000	0.000	0.000
116	A	123	GLU	-1	-0.853	-0.907	17.229	0.806	0.806	0.000	0.000	0.000	0.000
117	A	124	ARG	1	0.790	0.866	19.842	-0.293	-0.293	0.000	0.000	0.000	0.000
118	A	125	LEU	0	0.056	0.002	16.504	0.028	0.028	0.000	0.000	0.000	0.000
119	A	126	ASP	-1	-0.718	-0.829	20.715	0.309	0.309	0.000	0.000	0.000	0.000
120	A	127	ALA	0	-0.048	-0.016	23.980	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	128	LEU	0	-0.029	-0.030	19.007	0.040	0.040	0.000	0.000	0.000	0.000
122	A	129	LEU	0	-0.003	0.001	20.741	0.051	0.051	0.000	0.000	0.000	0.000
123	A	130	ALA	0	-0.043	-0.015	21.734	0.007	0.007	0.000	0.000	0.000	0.000
124	A	131	ASP	-1	-0.862	-0.920	18.036	1.083	1.083	0.000	0.000	0.000	0.000
125	A	132	GLU	-1	-0.761	-0.882	16.022	0.716	0.716	0.000	0.000	0.000	0.000
126	A	133	GLU	-1	-0.785	-0.859	12.737	1.814	1.814	0.000	0.000	0.000	0.000
127	A	134	ARG	1	0.902	0.949	13.338	-0.756	-0.756	0.000	0.000	0.000	0.000
128	A	135	CYS	0	-0.027	0.001	14.679	0.063	0.063	0.000	0.000	0.000	0.000
129	A	136	LEU	0	0.002	-0.012	10.720	0.057	0.057	0.000	0.000	0.000	0.000
130	A	137	SER	0	-0.006	-0.001	9.954	0.384	0.384	0.000	0.000	0.000	0.000
131	A	138	CYS	0	-0.078	-0.042	10.708	0.224	0.224	0.000	0.000	0.000	0.000
132	A	139	ILE	0	-0.006	-0.010	10.913	-0.098	-0.098	0.000	0.000	0.000	0.000
133	A	140	LEU	0	-0.035	-0.007	4.160	-0.350	-0.198	-0.001	-0.011	-0.141	0.000
134	A	141	ALA	0	-0.036	-0.016	7.680	0.184	0.184	0.000	0.000	0.000	0.000
135	A	142	GLN	0	-0.065	-0.016	9.852	-0.474	-0.474	0.000	0.000	0.000	0.000
136	A	143	GLN	0	0.040	0.019	5.150	-1.136	-1.136	0.000	0.000	0.000	0.000
137	A	144	PRO	0	-0.034	-0.019	6.288	-0.033	-0.033	0.000	0.000	0.000	0.000
138	A	145	ASP	-1	-0.869	-0.927	8.218	-1.407	-1.407	0.000	0.000	0.000	0.000
139	A	146	ARG	1	0.895	0.963	10.717	0.593	0.593	0.000	0.000	0.000	0.000
140	A	147	LEU	0	0.020	0.002	12.198	-0.052	-0.052	0.000	0.000	0.000	0.000
141	A	148	ARG	1	0.831	0.898	14.489	0.681	0.681	0.000	0.000	0.000	0.000
142	A	149	ASP	-1	-0.835	-0.918	17.445	-0.482	-0.482	0.000	0.000	0.000	0.000
143	A	150	GLU	-1	-0.861	-0.942	20.388	-0.625	-0.625	0.000	0.000	0.000	0.000
144	A	151	GLU	-1	-0.771	-0.839	23.348	-0.248	-0.248	0.000	0.000	0.000	0.000
145	A	152	LEU	0	-0.027	-0.029	20.467	0.037	0.037	0.000	0.000	0.000	0.000
146	A	153	ALA	0	-0.007	0.004	22.919	0.016	0.016	0.000	0.000	0.000	0.000
147	A	154	GLU	-1	-0.885	-0.940	24.633	-0.338	-0.338	0.000	0.000	0.000	0.000
148	A	155	LEU	0	-0.030	-0.023	26.880	0.036	0.036	0.000	0.000	0.000	0.000
149	A	156	GLU	-1	-0.821	-0.866	24.576	-0.365	-0.365	0.000	0.000	0.000	0.000
150	A	157	ASP	-1	-0.810	-0.891	27.626	-0.406	-0.406	0.000	0.000	0.000	0.000
151	A	158	ALA	0	0.003	0.007	30.105	0.024	0.024	0.000	0.000	0.000	0.000
152	A	159	LEU	0	-0.081	-0.032	28.764	0.031	0.031	0.000	0.000	0.000	0.000
153	A	160	ARG	1	0.839	0.891	27.489	0.410	0.410	0.000	0.000	0.000	0.000
154	A	161	ASN	0	-0.004	-0.010	32.600	0.005	0.005	0.000	0.000	0.000	0.000
155	A	162	LEU	0	0.006	0.015	35.511	0.015	0.015	0.000	0.000	0.000	0.000
156	A	163	LYS	1	0.886	0.945	34.830	0.202	0.202	0.000	0.000	0.000	0.000
157	A	164	CYS	0	-0.081	-0.044	36.215	0.003	0.003	0.000	0.000	0.000	0.000
158	A	165	GLY	0	0.001	0.021	38.953	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:HIS)