FMO DATABASE

FMODB ID: 172QZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1288352.54634
FMO2-HF: Nuclear repulsion	1230515.804467
FMO2-HF: Total energy	-57836.741873
FMO2-MP2: Total energy	-57999.20765

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.
-2.008	1.348	0.023	-1.859	-1.519	0.003

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 : 0.033 / q_NPA : 0.015

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	0.007	0.018	2.923	-1.901	1.357	0.024	-1.855	-1.427	0.003
4	A	3	MET	0	-0.032	-0.014	4.799	0.318	0.416	-0.001	-0.004	-0.092	0.000
5	A	4	VAL	0	0.003	-0.002	7.293	-0.161	-0.161	0.000	0.000	0.000	0.000
6	A	5	SER	0	0.001	-0.006	10.123	0.119	0.119	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.051	-0.011	11.565	-0.052	-0.052	0.000	0.000	0.000	0.000
8	A	7	VAL	0	-0.004	-0.012	15.191	0.010	0.010	0.000	0.000	0.000	0.000
9	A	8	VAL	0	0.019	0.016	18.725	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	9	PRO	0	-0.062	-0.014	20.046	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	10	ASP	-1	-0.788	-0.894	22.790	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	11	LEU	0	0.065	0.003	25.991	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.790	-0.868	28.367	-0.065	-0.065	0.000	0.000	0.000	0.000
14	A	13	VAL	0	-0.130	-0.052	21.861	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	14	LEU	0	-0.020	-0.005	22.730	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	15	ARG	1	0.808	0.874	24.928	0.046	0.046	0.000	0.000	0.000	0.000
17	A	16	ARG	1	0.989	1.007	22.292	0.108	0.108	0.000	0.000	0.000	0.000
18	A	17	TRP	0	-0.040	-0.042	18.312	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	18	LEU	0	0.044	0.033	22.741	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	19	ASP	-1	-0.816	-0.897	25.364	-0.122	-0.122	0.000	0.000	0.000	0.000
21	A	20	GLN	0	-0.121	-0.065	22.156	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	21	GLN	0	-0.053	-0.040	21.139	-0.041	-0.041	0.000	0.000	0.000	0.000
23	A	22	SER	0	-0.059	-0.030	23.937	0.003	0.003	0.000	0.000	0.000	0.000
24	A	23	ILE	0	-0.018	0.005	23.905	0.006	0.006	0.000	0.000	0.000	0.000
25	A	24	THR	0	-0.006	-0.015	28.009	0.005	0.005	0.000	0.000	0.000	0.000
26	A	25	TRP	0	-0.025	-0.023	29.647	0.006	0.006	0.000	0.000	0.000	0.000
27	A	26	PHE	0	-0.029	-0.015	32.450	0.002	0.002	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.822	-0.915	34.098	-0.053	-0.053	0.000	0.000	0.000	0.000
29	A	28	CYS	0	-0.188	-0.063	36.769	0.002	0.002	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.844	-0.916	39.389	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	30	SER	0	-0.028	-0.028	42.118	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.025	0.007	34.348	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.010	0.015	32.064	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.013	-0.001	27.959	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	HIS	1	0.842	0.875	30.979	0.044	0.044	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.004	-0.003	27.634	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.007	0.006	31.991	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.048	-0.036	27.543	0.010	0.010	0.000	0.000	0.000	0.000
39	A	39	MET	0	0.032	0.029	28.469	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.047	-0.039	32.221	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.111	-0.053	33.834	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.015	-0.003	28.866	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.904	-0.960	34.534	-0.059	-0.059	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.030	0.008	36.998	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.069	-0.028	33.180	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.009	0.006	36.541	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.812	-0.888	36.554	-0.049	-0.049	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.027	0.006	31.290	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.775	0.886	31.246	0.033	0.033	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.007	0.020	25.330	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.782	-0.884	28.396	-0.032	-0.032	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.017	-0.025	25.043	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	MET	0	0.000	0.004	27.807	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.892	-0.942	27.736	0.021	0.021	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.020	0.000	24.950	0.009	0.009	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.056	-0.041	23.067	0.006	0.006	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.020	0.017	20.445	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.013	-0.026	23.921	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.029	0.029	23.887	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.020	-0.023	26.539	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.028	0.013	30.017	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.021	-0.005	32.474	0.006	0.006	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.073	0.041	36.079	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.897	-0.952	38.460	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.015	-0.013	40.678	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.852	0.923	43.298	0.029	0.029	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.042	0.002	46.460	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.056	-0.034	48.490	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.021	0.023	43.936	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.023	0.022	42.856	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.007	-0.007	43.510	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.006	-0.011	43.602	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.057	0.036	37.359	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.003	-0.010	39.035	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.040	-0.010	39.761	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.841	-0.930	37.289	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.042	0.000	35.206	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.025	-0.007	33.660	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.060	-0.034	32.625	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.034	0.009	31.455	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.056	-0.040	29.260	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.032	0.000	27.851	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.071	-0.041	27.424	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.021	-0.011	23.689	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.039	-0.024	18.388	0.015	0.015	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.076	-0.043	18.450	0.016	0.016	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.021	-0.002	21.590	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.945	0.977	25.108	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.014	0.000	28.256	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.040	-0.018	31.875	0.007	0.007	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.028	0.010	35.281	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.824	-0.895	38.872	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.015	-0.020	40.799	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.002	-0.002	43.105	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.943	-0.968	47.358	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.933	-0.961	49.299	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.091	-0.050	45.734	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.014	0.016	46.495	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.036	-0.013	44.150	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.861	0.921	39.763	0.014	0.014	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.029	-0.011	35.169	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.030	-0.011	32.943	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.033	0.012	29.186	0.004	0.004	0.000	0.000	0.000	0.000
104	A	104	CYS	0	-0.073	-0.039	28.209	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	GLN	0	0.103	0.043	19.202	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.046	-0.021	22.805	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.014	-0.004	16.285	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.003	-0.003	19.212	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.017	-0.007	18.371	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.023	0.009	19.898	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.039	-0.013	16.572	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.013	0.003	16.750	0.014	0.014	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.031	-0.022	14.531	0.012	0.012	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.001	-0.023	10.760	-0.041	-0.041	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.017	0.005	13.962	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.033	0.012	12.762	0.005	0.005	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.055	0.038	11.400	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.062	0.030	13.794	0.022	0.022	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.012	-0.009	16.186	0.012	0.012	0.000	0.000	0.000	0.000
120	A	120	HIS	0	-0.074	-0.045	13.909	-0.059	-0.059	0.000	0.000	0.000	0.000
121	A	121	PHE	0	0.025	0.008	16.036	0.026	0.026	0.000	0.000	0.000	0.000
122	A	122	MET	0	-0.024	0.013	18.389	0.027	0.027	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.906	0.963	18.521	0.292	0.292	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.806	-0.875	16.257	-0.146	-0.146	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.001	-0.012	19.771	0.028	0.028	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.853	-0.919	22.855	-0.129	-0.129	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.915	-0.930	21.366	-0.155	-0.155	0.000	0.000	0.000	0.000
128	A	128	GLN	0	0.018	0.011	21.870	0.032	0.032	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.031	-0.024	24.868	0.014	0.014	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.038	-0.030	27.413	0.008	0.008	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.014	-0.007	25.907	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.026	0.024	28.638	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.032	-0.011	31.241	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	MET	0	0.029	0.013	32.768	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.935	-0.954	32.460	-0.040	-0.040	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.006	0.000	34.893	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.036	-0.021	37.189	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.002	0.001	37.501	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.091	-0.050	37.306	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	HIS	0	-0.052	-0.023	40.695	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.025	0.008	38.945	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.017	0.003	37.471	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.049	-0.022	42.194	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.038	0.026	42.331	-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)