FMO DATABASE

FMODB ID: G5G31

Calculation Name: 4DT4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DT4

Chain ID: A

ChEMBL ID:

UniProt ID: P0AEM0

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	160
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1289836.191019
FMO2-HF: Nuclear repulsion	1229142.93783
FMO2-HF: Total energy	-60693.253189
FMO2-MP2: Total energy	-60869.344359

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:HIS)

Summations of interaction energy for fragment #1(A:-10: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.
-34.134	-26.721	12.859	-7.421	-12.852	0.028

Interaction energy analysis for fragmet #1(A:-10:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.065 / 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	-8	SER	0	0.013	-0.001	2.102	-13.393	-10.484	7.141	-4.556	-5.495	0.041
4	A	-7	GLY	0	0.010	0.015	2.769	-4.353	-2.907	0.420	-0.366	-1.499	0.000
5	A	-6	LEU	0	-0.010	0.002	2.434	-6.046	-4.099	2.975	-1.264	-3.659	0.005
6	A	-5	VAL	0	0.004	-0.008	2.632	-11.766	-10.655	2.323	-1.235	-2.199	-0.018
7	A	-4	PRO	0	-0.041	-0.024	4.844	1.552	1.552	0.000	0.000	0.000	0.000
8	A	-3	ARG	1	0.890	0.960	7.860	0.418	0.418	0.000	0.000	0.000	0.000
9	A	-2	GLY	0	0.019	0.017	11.059	0.053	0.053	0.000	0.000	0.000	0.000
10	A	-1	SER	0	-0.041	-0.031	13.354	0.073	0.073	0.000	0.000	0.000	0.000
11	A	0	HIS	0	0.010	0.003	16.213	-0.035	-0.035	0.000	0.000	0.000	0.000
12	A	1	MET	0	0.069	0.040	18.964	0.016	0.016	0.000	0.000	0.000	0.000
13	A	2	SER	0	-0.034	-0.036	17.458	-0.084	-0.084	0.000	0.000	0.000	0.000
14	A	3	GLU	-1	-0.857	-0.928	13.008	-1.101	-1.101	0.000	0.000	0.000	0.000
15	A	4	SER	0	-0.015	-0.003	15.395	-0.034	-0.034	0.000	0.000	0.000	0.000
16	A	5	VAL	0	0.006	0.026	17.869	0.024	0.024	0.000	0.000	0.000	0.000
17	A	6	GLN	0	-0.008	-0.010	15.494	0.110	0.110	0.000	0.000	0.000	0.000
18	A	7	SER	0	0.032	-0.001	19.517	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	8	ASN	0	-0.025	-0.012	21.872	0.010	0.010	0.000	0.000	0.000	0.000
20	A	9	SER	0	-0.048	-0.037	21.552	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	10	ALA	0	-0.034	-0.010	23.763	0.013	0.013	0.000	0.000	0.000	0.000
22	A	11	VAL	0	0.026	0.001	24.468	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	12	LEU	0	-0.014	0.007	26.871	0.015	0.015	0.000	0.000	0.000	0.000
24	A	13	VAL	0	-0.005	-0.012	28.568	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	14	HIS	0	0.062	0.037	30.901	0.014	0.014	0.000	0.000	0.000	0.000
26	A	15	PHE	0	0.041	0.007	32.593	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	16	THR	0	-0.073	-0.024	34.918	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	17	LEU	0	0.028	0.030	36.701	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	18	LYS	1	0.840	0.912	38.692	0.044	0.044	0.000	0.000	0.000	0.000
30	A	19	LEU	0	0.067	0.047	40.862	0.004	0.004	0.000	0.000	0.000	0.000
31	A	20	ASP	-1	-0.851	-0.936	42.553	0.005	0.005	0.000	0.000	0.000	0.000
32	A	21	ASP	-1	-0.896	-0.915	44.309	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	22	GLY	0	-0.035	-0.015	44.182	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	23	THR	0	-0.095	-0.077	45.068	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	24	THR	0	-0.053	-0.043	41.911	0.000	0.000	0.000	0.000	0.000	0.000
36	A	25	ALA	0	0.016	0.015	42.833	0.000	0.000	0.000	0.000	0.000	0.000
37	A	26	GLU	-1	-0.795	-0.893	40.130	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	27	SER	0	-0.075	-0.064	39.041	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	28	THR	0	-0.005	0.004	35.590	0.003	0.003	0.000	0.000	0.000	0.000
40	A	29	ARG	1	0.869	0.934	38.767	0.071	0.071	0.000	0.000	0.000	0.000
41	A	30	ASN	0	-0.040	-0.019	41.338	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	31	ASN	0	-0.013	-0.017	40.680	0.002	0.002	0.000	0.000	0.000	0.000
43	A	32	GLY	0	-0.006	-0.002	43.199	0.000	0.000	0.000	0.000	0.000	0.000
44	A	33	LYS	1	0.883	0.945	39.368	0.040	0.040	0.000	0.000	0.000	0.000
45	A	34	PRO	0	-0.005	-0.006	33.991	0.006	0.006	0.000	0.000	0.000	0.000
46	A	35	ALA	0	-0.001	0.008	34.375	0.008	0.008	0.000	0.000	0.000	0.000
47	A	36	LEU	0	-0.018	-0.014	29.904	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	37	PHE	0	0.019	0.014	29.409	0.011	0.011	0.000	0.000	0.000	0.000
49	A	38	ARG	1	0.926	0.974	26.991	-0.032	-0.032	0.000	0.000	0.000	0.000
50	A	39	LEU	0	-0.015	0.002	23.237	0.004	0.004	0.000	0.000	0.000	0.000
51	A	40	GLY	0	-0.010	-0.016	26.306	0.001	0.001	0.000	0.000	0.000	0.000
52	A	41	ASP	-1	-0.888	-0.934	27.080	0.072	0.072	0.000	0.000	0.000	0.000
53	A	42	ALA	0	-0.037	-0.013	30.553	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	43	SER	0	-0.052	-0.038	31.904	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	44	LEU	0	-0.045	-0.020	28.681	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	45	SER	0	0.041	0.014	32.192	0.011	0.011	0.000	0.000	0.000	0.000
57	A	46	GLU	-1	-0.894	-0.961	28.525	0.167	0.167	0.000	0.000	0.000	0.000
58	A	47	GLY	0	-0.004	0.002	28.047	0.001	0.001	0.000	0.000	0.000	0.000
59	A	48	LEU	0	0.002	0.015	29.175	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	49	GLU	-1	-0.767	-0.891	25.457	0.097	0.097	0.000	0.000	0.000	0.000
61	A	50	GLN	0	-0.054	-0.034	23.055	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	51	HIS	1	0.795	0.897	24.378	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	52	LEU	0	0.008	0.007	24.722	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	53	LEU	0	0.005	-0.009	19.892	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	54	GLY	0	-0.060	-0.023	17.316	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	55	LEU	0	-0.016	0.009	17.948	-0.069	-0.069	0.000	0.000	0.000	0.000
67	A	56	LYS	1	0.819	0.878	14.850	0.642	0.642	0.000	0.000	0.000	0.000
68	A	57	VAL	0	-0.001	-0.004	20.299	0.032	0.032	0.000	0.000	0.000	0.000
69	A	58	GLY	0	-0.028	-0.010	23.008	-0.037	-0.037	0.000	0.000	0.000	0.000
70	A	59	ASP	-1	-0.856	-0.907	21.473	-0.265	-0.265	0.000	0.000	0.000	0.000
71	A	60	LYS	1	0.782	0.867	24.847	0.186	0.186	0.000	0.000	0.000	0.000
72	A	61	THR	0	-0.028	-0.006	26.610	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	62	THR	0	0.000	-0.023	28.660	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	63	PHE	0	-0.086	-0.038	29.531	0.002	0.002	0.000	0.000	0.000	0.000
75	A	64	SER	0	0.055	0.029	32.412	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	65	LEU	0	-0.101	-0.045	31.198	0.007	0.007	0.000	0.000	0.000	0.000
77	A	66	GLU	-1	-0.812	-0.888	35.159	0.029	0.029	0.000	0.000	0.000	0.000
78	A	67	PRO	0	0.056	0.029	37.182	0.005	0.005	0.000	0.000	0.000	0.000
79	A	68	ASP	-1	-0.932	-0.970	37.449	0.076	0.076	0.000	0.000	0.000	0.000
80	A	69	ALA	0	-0.046	-0.012	32.798	0.009	0.009	0.000	0.000	0.000	0.000
81	A	70	ALA	0	-0.038	-0.004	33.663	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	71	PHE	0	-0.008	-0.027	36.183	0.000	0.000	0.000	0.000	0.000	0.000
83	A	72	GLY	0	0.037	0.040	38.849	0.002	0.002	0.000	0.000	0.000	0.000
84	A	73	VAL	0	0.013	-0.004	40.444	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	74	PRO	0	-0.009	0.003	43.897	0.003	0.003	0.000	0.000	0.000	0.000
86	A	75	SER	0	-0.012	-0.041	46.772	0.003	0.003	0.000	0.000	0.000	0.000
87	A	76	PRO	0	-0.007	-0.025	48.644	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	77	ASP	-1	-0.880	-0.907	49.445	0.060	0.060	0.000	0.000	0.000	0.000
89	A	78	LEU	0	-0.024	-0.003	46.209	0.000	0.000	0.000	0.000	0.000	0.000
90	A	79	ILE	0	-0.058	-0.008	50.854	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	80	GLN	0	-0.062	-0.039	51.738	0.001	0.001	0.000	0.000	0.000	0.000
92	A	81	TYR	0	-0.029	-0.025	56.360	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	82	PHE	0	0.022	0.023	55.617	0.001	0.001	0.000	0.000	0.000	0.000
94	A	83	SER	0	-0.071	-0.058	61.633	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	84	ARG	1	0.861	0.884	64.360	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	85	ARG	1	0.776	0.853	66.262	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	86	GLU	-1	-0.866	-0.929	61.325	0.027	0.027	0.000	0.000	0.000	0.000
98	A	87	PHE	0	0.028	0.004	59.208	0.000	0.000	0.000	0.000	0.000	0.000
99	A	88	MET	0	-0.068	-0.018	63.348	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	89	ASP	-1	-0.948	-0.979	63.061	0.011	0.011	0.000	0.000	0.000	0.000
101	A	90	ALA	0	-0.027	-0.011	59.679	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	91	GLY	0	-0.016	0.001	60.947	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	92	GLU	-1	-0.848	-0.918	63.358	0.010	0.010	0.000	0.000	0.000	0.000
104	A	93	PRO	0	-0.022	0.012	61.572	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	94	GLU	-1	-0.895	-0.971	61.415	0.005	0.005	0.000	0.000	0.000	0.000
106	A	95	ILE	0	-0.052	-0.024	60.642	0.001	0.001	0.000	0.000	0.000	0.000
107	A	96	GLY	0	-0.017	-0.006	57.421	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	97	ALA	0	-0.038	-0.005	56.311	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	98	ILE	0	-0.013	-0.009	50.580	0.003	0.003	0.000	0.000	0.000	0.000
110	A	99	MET	0	-0.028	-0.002	54.333	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	100	LEU	0	0.000	-0.004	49.881	0.001	0.001	0.000	0.000	0.000	0.000
112	A	101	PHE	0	0.012	0.007	51.929	0.000	0.000	0.000	0.000	0.000	0.000
113	A	102	THR	0	0.002	0.005	51.286	0.001	0.001	0.000	0.000	0.000	0.000
114	A	103	ALA	0	0.012	0.017	48.483	0.002	0.002	0.000	0.000	0.000	0.000
115	A	104	MET	0	-0.034	-0.035	49.900	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	105	ASP	-1	-0.879	-0.915	45.013	0.047	0.047	0.000	0.000	0.000	0.000
117	A	106	GLY	0	-0.039	-0.016	47.862	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	107	SER	0	-0.084	-0.055	45.272	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	108	GLU	-1	-0.926	-0.978	46.711	0.011	0.011	0.000	0.000	0.000	0.000
120	A	109	MET	0	-0.020	-0.005	45.862	0.002	0.002	0.000	0.000	0.000	0.000
121	A	110	PRO	0	-0.010	-0.007	46.846	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	111	GLY	0	0.043	0.012	49.526	0.004	0.004	0.000	0.000	0.000	0.000
123	A	112	VAL	0	-0.042	-0.014	51.461	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	113	ILE	0	0.019	0.001	54.150	0.003	0.003	0.000	0.000	0.000	0.000
125	A	114	ARG	1	0.795	0.894	54.261	-0.027	-0.027	0.000	0.000	0.000	0.000
126	A	115	GLU	-1	-0.848	-0.933	58.332	0.020	0.020	0.000	0.000	0.000	0.000
127	A	116	ILE	0	-0.017	-0.001	62.004	0.001	0.001	0.000	0.000	0.000	0.000
128	A	117	ASN	0	-0.049	-0.024	65.143	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	118	GLY	0	0.021	0.006	68.274	0.001	0.001	0.000	0.000	0.000	0.000
130	A	119	ASP	-1	-0.781	-0.859	68.807	0.020	0.020	0.000	0.000	0.000	0.000
131	A	120	SER	0	0.009	0.020	64.858	0.001	0.001	0.000	0.000	0.000	0.000
132	A	121	ILE	0	-0.025	0.000	60.801	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	122	THR	0	-0.004	-0.003	58.208	0.003	0.003	0.000	0.000	0.000	0.000
134	A	123	VAL	0	-0.018	-0.004	54.120	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	124	ASP	-1	-0.790	-0.890	51.271	0.034	0.034	0.000	0.000	0.000	0.000
136	A	125	PHE	0	0.020	-0.002	49.295	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	126	ASN	0	-0.052	-0.019	46.905	0.007	0.007	0.000	0.000	0.000	0.000
138	A	127	HIS	0	0.069	0.038	39.835	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	128	PRO	0	0.005	-0.009	44.295	0.000	0.000	0.000	0.000	0.000	0.000
140	A	129	LEU	0	-0.023	-0.006	40.498	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	130	ALA	0	0.022	0.012	42.393	0.002	0.002	0.000	0.000	0.000	0.000
142	A	131	GLY	0	-0.087	-0.056	43.151	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	132	GLN	0	-0.051	-0.008	42.588	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	133	THR	0	-0.005	-0.014	38.976	0.006	0.006	0.000	0.000	0.000	0.000
145	A	134	VAL	0	-0.035	-0.016	36.873	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	135	HIS	0	-0.071	-0.042	36.544	0.006	0.006	0.000	0.000	0.000	0.000
147	A	136	PHE	0	0.061	0.011	33.040	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	137	ASP	-1	-0.791	-0.875	33.174	-0.060	-0.060	0.000	0.000	0.000	0.000
149	A	138	ILE	0	-0.009	-0.009	29.554	0.003	0.003	0.000	0.000	0.000	0.000
150	A	139	GLU	-1	-0.837	-0.912	29.024	-0.165	-0.165	0.000	0.000	0.000	0.000
151	A	140	VAL	0	0.024	0.011	23.755	0.012	0.012	0.000	0.000	0.000	0.000
152	A	141	LEU	0	-0.040	-0.020	26.618	-0.028	-0.028	0.000	0.000	0.000	0.000
153	A	142	GLU	-1	-0.899	-0.971	25.713	-0.212	-0.212	0.000	0.000	0.000	0.000
154	A	143	ILE	0	-0.033	-0.019	20.723	0.026	0.026	0.000	0.000	0.000	0.000
155	A	144	ASP	-1	-0.823	-0.868	21.925	-0.102	-0.102	0.000	0.000	0.000	0.000
156	A	145	PRO	0	0.000	0.024	24.674	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	146	ALA	0	-0.027	-0.017	26.753	0.017	0.017	0.000	0.000	0.000	0.000
158	A	147	LEU	0	-0.017	-0.010	28.216	0.008	0.008	0.000	0.000	0.000	0.000
159	A	148	GLU	-1	-0.934	-0.962	31.493	-0.129	-0.129	0.000	0.000	0.000	0.000
160	A	149	ALA	0	-0.060	-0.028	33.909	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:-10:HIS)