FMO DATABASE

FMODB ID: V5841

Calculation Name: 5FR7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5FR7

Chain ID: A

ChEMBL ID:

UniProt ID: D4I047

Base Structure: X-ray

Registration Date: 2023-06-21

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	144
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1286663.35054
FMO2-HF: Nuclear repulsion	1228826.95779
FMO2-HF: Total energy	-57836.392749
FMO2-MP2: Total energy	-57998.869759

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:0:ALA)

Summations of interaction energy for fragment #1(A:0:ALA)

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.
-2.053	1.374	0.106	-1.802	-1.732	0.006

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.011

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	2	GLY	0	-0.019	0.003	2.649	-1.919	1.397	0.107	-1.799	-1.625	0.006
4	A	3	MET	0	-0.028	-0.011	4.401	0.291	0.402	-0.001	-0.003	-0.107	0.000
5	A	4	VAL	0	0.019	0.005	7.311	-0.164	-0.164	0.000	0.000	0.000	0.000
6	A	5	SER	0	0.010	-0.004	10.260	0.115	0.115	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.058	-0.013	11.529	-0.046	-0.046	0.000	0.000	0.000	0.000
8	A	7	VAL	0	0.006	0.000	15.025	0.014	0.014	0.000	0.000	0.000	0.000
9	A	8	VAL	0	0.020	0.009	18.547	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	9	PRO	0	-0.071	-0.015	20.064	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	10	ASP	-1	-0.780	-0.893	22.914	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	11	LEU	0	0.056	-0.002	26.066	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.802	-0.887	28.332	-0.066	-0.066	0.000	0.000	0.000	0.000
14	A	13	VAL	0	-0.117	-0.044	21.898	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	14	LEU	0	-0.011	-0.005	22.846	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	15	ARG	1	0.828	0.906	25.076	0.049	0.049	0.000	0.000	0.000	0.000
17	A	16	ARG	1	1.007	1.021	21.947	0.118	0.118	0.000	0.000	0.000	0.000
18	A	17	TRP	0	-0.036	-0.039	18.255	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	18	LEU	0	0.023	0.008	23.076	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	19	ASP	-1	-0.837	-0.906	25.466	-0.122	-0.122	0.000	0.000	0.000	0.000
21	A	20	GLN	0	-0.137	-0.076	22.222	-0.025	-0.025	0.000	0.000	0.000	0.000
22	A	21	GLN	0	-0.070	-0.033	21.339	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	22	SER	0	-0.066	-0.030	23.991	0.002	0.002	0.000	0.000	0.000	0.000
24	A	23	ILE	0	-0.013	0.004	24.218	0.004	0.004	0.000	0.000	0.000	0.000
25	A	24	THR	0	-0.013	-0.015	28.353	0.004	0.004	0.000	0.000	0.000	0.000
26	A	25	TRP	0	-0.009	-0.018	29.690	0.006	0.006	0.000	0.000	0.000	0.000
27	A	26	PHE	0	-0.032	-0.024	32.583	0.002	0.002	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.838	-0.934	34.392	-0.057	-0.057	0.000	0.000	0.000	0.000
29	A	28	CYS	0	-0.157	-0.046	37.181	0.003	0.003	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.870	-0.925	39.904	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	30	SER	0	-0.016	-0.011	42.197	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.042	0.011	34.418	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.003	0.016	32.389	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.013	-0.001	28.409	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	HIS	1	0.802	0.843	31.422	0.049	0.049	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.009	0.003	28.026	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.011	0.009	32.425	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.049	-0.037	27.631	0.010	0.010	0.000	0.000	0.000	0.000
39	A	39	MET	0	0.025	0.018	28.833	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.055	-0.046	32.496	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.083	-0.033	33.647	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.033	-0.006	28.954	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.885	-0.946	34.792	-0.062	-0.062	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.009	-0.009	36.823	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.078	-0.030	33.469	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.009	-0.009	36.814	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.794	-0.881	36.763	-0.054	-0.054	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.014	0.005	31.323	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.774	0.886	31.576	0.039	0.039	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.049	0.034	25.775	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.812	-0.893	28.741	-0.037	-0.037	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.018	-0.014	25.104	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	MET	0	0.003	-0.004	27.913	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.895	-0.932	28.174	0.015	0.015	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.029	-0.017	25.048	0.007	0.007	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.046	-0.030	23.390	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.022	0.023	20.951	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.027	-0.031	24.213	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.016	0.005	24.182	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.024	-0.019	27.114	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.036	0.017	30.322	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.018	-0.008	32.613	0.006	0.006	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.074	0.040	36.271	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.899	-0.955	38.612	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.000	-0.001	40.696	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.877	0.934	43.264	0.031	0.031	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.069	0.017	46.418	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.070	-0.041	48.863	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.023	0.021	43.965	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.015	0.022	43.353	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.016	-0.022	43.881	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.010	-0.019	44.137	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.081	0.058	37.604	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.038	-0.025	39.478	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.048	-0.026	40.054	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.854	-0.926	37.566	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.037	-0.009	35.537	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.034	-0.017	33.815	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.006	0.000	32.482	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.066	0.035	31.585	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.066	-0.031	29.421	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.044	-0.020	27.852	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.080	-0.043	27.374	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.035	0.010	24.147	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.052	-0.030	18.861	0.012	0.012	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.063	-0.042	18.911	0.015	0.015	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.019	0.007	22.062	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.949	0.980	25.503	0.008	0.008	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.001	-0.013	28.618	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.041	-0.022	32.217	0.007	0.007	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.035	0.011	35.584	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.842	-0.892	39.105	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.025	-0.027	40.841	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.025	-0.014	43.396	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.938	-0.968	47.355	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.931	-0.959	49.700	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.106	-0.062	46.439	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.012	0.012	46.461	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.023	-0.006	43.909	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.900	0.940	39.536	0.019	0.019	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.014	0.005	35.439	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.030	-0.017	32.988	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.030	0.019	29.379	0.004	0.004	0.000	0.000	0.000	0.000
104	A	104	CYS	0	-0.067	-0.036	28.294	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	GLN	0	0.097	0.051	19.481	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.035	-0.016	22.828	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.014	-0.007	16.584	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.013	-0.013	19.226	0.007	0.007	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.039	0.008	18.481	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.000	-0.002	20.090	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.034	-0.006	16.943	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.012	-0.002	16.671	0.019	0.019	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.037	-0.020	14.665	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.000	-0.021	10.725	-0.037	-0.037	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.043	0.010	14.012	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.025	0.002	13.003	0.010	0.010	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.055	0.033	11.482	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.048	0.023	14.034	0.025	0.025	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.013	0.013	16.594	0.010	0.010	0.000	0.000	0.000	0.000
120	A	120	HIS	0	-0.069	-0.042	14.170	-0.051	-0.051	0.000	0.000	0.000	0.000
121	A	121	PHE	0	0.025	0.015	16.294	0.027	0.027	0.000	0.000	0.000	0.000
122	A	122	MET	0	-0.033	0.013	18.742	0.027	0.027	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.951	0.962	18.162	0.309	0.309	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.809	-0.874	16.673	-0.163	-0.163	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.007	-0.017	20.064	0.026	0.026	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.849	-0.911	23.117	-0.133	-0.133	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.930	-0.943	21.650	-0.171	-0.171	0.000	0.000	0.000	0.000
128	A	128	GLN	0	0.007	-0.001	22.102	0.030	0.030	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.030	-0.021	25.040	0.014	0.014	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.044	-0.032	27.577	0.009	0.009	0.000	0.000	0.000	0.000
131	A	131	MET	0	0.008	0.006	26.034	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.003	0.013	28.769	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.022	-0.016	31.342	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	MET	0	0.017	-0.001	32.756	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.921	-0.943	32.907	-0.045	-0.045	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.012	-0.010	35.167	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.008	-0.011	37.383	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.003	0.005	37.992	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.077	-0.032	37.763	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	HIS	0	-0.066	-0.029	41.145	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.022	0.006	39.299	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.028	-0.005	37.806	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.083	-0.035	42.574	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.029	0.021	42.798	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)