FMO DATABASE

FMODB ID: 5219Z

Calculation Name: 1X24-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1X24

Chain ID: A

ChEMBL ID:

UniProt ID: Q78EG7

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptH
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	151
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1546506.51345
FMO2-HF: Nuclear repulsion	1485289.383408
FMO2-HF: Total energy	-61217.130042
FMO2-MP2: Total energy	-61394.899386

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:9:PRO)

Summations of interaction energy for fragment #1(A:9:PRO)

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.
-9.823	-4.224	1.893	-2.954	-4.539	-0.015

Interaction energy analysis for fragmet #1(A:9:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.001

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	11	GLU	-1	-0.791	-0.889	3.820	-2.136	-0.531	-0.020	-0.656	-0.929	0.003
4	A	12	VAL	0	-0.047	-0.027	6.418	0.257	0.257	0.000	0.000	0.000	0.000
5	A	13	THR	0	-0.017	-0.015	9.886	0.065	0.065	0.000	0.000	0.000	0.000
6	A	14	TYR	0	0.023	0.006	13.178	0.016	0.016	0.000	0.000	0.000	0.000
7	A	15	LYS	1	0.868	0.955	16.727	0.122	0.122	0.000	0.000	0.000	0.000
8	A	16	ASN	0	0.019	0.001	18.788	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	17	MET	0	-0.015	0.019	15.481	0.017	0.017	0.000	0.000	0.000	0.000
10	A	18	ARG	1	0.836	0.901	9.235	0.867	0.867	0.000	0.000	0.000	0.000
11	A	19	PHE	0	0.028	0.006	9.557	0.059	0.059	0.000	0.000	0.000	0.000
12	A	20	LEU	0	0.028	0.013	3.439	-0.535	-0.200	0.009	-0.070	-0.274	0.000
13	A	21	ILE	0	-0.033	-0.019	4.341	0.266	0.486	-0.001	-0.057	-0.162	0.000
14	A	22	THR	0	0.029	0.003	2.536	0.527	2.470	1.853	-1.819	-1.977	-0.016
15	A	23	HIS	0	-0.004	-0.017	3.210	-0.496	0.173	0.048	-0.115	-0.602	-0.001
16	A	24	ASN	0	0.030	0.012	6.034	-0.689	-0.689	0.000	0.000	0.000	0.000
17	A	25	PRO	0	-0.015	0.022	9.122	0.045	0.045	0.000	0.000	0.000	0.000
18	A	26	THR	0	0.075	0.012	9.947	-0.083	-0.083	0.000	0.000	0.000	0.000
19	A	27	ASN	0	0.019	-0.023	12.728	-0.050	-0.050	0.000	0.000	0.000	0.000
20	A	28	ALA	0	0.019	0.014	15.086	-0.052	-0.052	0.000	0.000	0.000	0.000
21	A	29	THR	0	-0.053	-0.003	9.905	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	30	LEU	0	0.038	0.023	10.991	-0.071	-0.071	0.000	0.000	0.000	0.000
23	A	31	ASN	0	0.044	0.013	12.531	-0.052	-0.052	0.000	0.000	0.000	0.000
24	A	32	LYS	1	0.992	0.993	9.590	0.251	0.251	0.000	0.000	0.000	0.000
25	A	33	PHE	0	0.032	0.020	5.824	-0.149	-0.149	0.000	0.000	0.000	0.000
26	A	34	ILE	0	0.050	0.038	8.425	-0.144	-0.144	0.000	0.000	0.000	0.000
27	A	35	GLU	-1	-0.959	-0.976	10.762	-0.611	-0.611	0.000	0.000	0.000	0.000
28	A	36	GLU	-1	-0.982	-0.997	4.035	-3.466	-2.962	0.003	-0.156	-0.351	-0.001
29	A	37	LEU	0	0.018	-0.002	6.386	-0.145	-0.145	0.000	0.000	0.000	0.000
30	A	38	LYS	1	0.962	0.983	8.552	0.300	0.300	0.000	0.000	0.000	0.000
31	A	39	LYS	1	0.905	0.962	8.682	0.918	0.918	0.000	0.000	0.000	0.000
32	A	40	TYR	0	-0.047	-0.014	3.959	-0.751	-0.428	0.001	-0.081	-0.244	0.000
33	A	41	GLY	0	0.028	0.010	8.849	0.085	0.085	0.000	0.000	0.000	0.000
34	A	42	VAL	0	-0.061	-0.044	8.618	0.066	0.066	0.000	0.000	0.000	0.000
35	A	43	THR	0	0.042	0.021	11.791	0.042	0.042	0.000	0.000	0.000	0.000
36	A	44	THR	0	-0.041	-0.030	13.717	0.049	0.049	0.000	0.000	0.000	0.000
37	A	45	ILE	0	-0.022	0.009	9.717	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	46	VAL	0	0.021	0.020	11.958	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	47	ARG	1	0.787	0.864	11.920	-0.269	-0.269	0.000	0.000	0.000	0.000
40	A	48	VAL	0	0.007	-0.007	12.380	-0.060	-0.060	0.000	0.000	0.000	0.000
41	A	49	CYS	0	-0.181	-0.078	8.636	-0.336	-0.336	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.861	-0.928	15.558	0.460	0.460	0.000	0.000	0.000	0.000
43	A	51	ALA	0	-0.008	0.009	15.789	0.074	0.074	0.000	0.000	0.000	0.000
44	A	52	THR	0	-0.005	-0.014	15.131	0.001	0.001	0.000	0.000	0.000	0.000
45	A	53	TYR	0	-0.070	-0.104	11.650	-0.056	-0.056	0.000	0.000	0.000	0.000
46	A	54	ASP	-1	-0.830	-0.904	17.092	0.139	0.139	0.000	0.000	0.000	0.000
47	A	55	THR	0	0.017	0.006	16.685	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	56	THR	0	0.011	0.018	18.121	-0.038	-0.038	0.000	0.000	0.000	0.000
49	A	57	LEU	0	-0.013	-0.010	17.567	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	58	VAL	0	0.007	-0.016	13.558	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	59	GLU	-1	-0.812	-0.916	16.327	0.037	0.037	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.901	0.969	19.133	0.031	0.031	0.000	0.000	0.000	0.000
53	A	61	GLU	-1	-0.952	-0.975	16.196	-0.164	-0.164	0.000	0.000	0.000	0.000
54	A	62	GLY	0	-0.072	-0.044	17.440	-0.039	-0.039	0.000	0.000	0.000	0.000
55	A	63	ILE	0	-0.085	-0.033	12.307	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.002	0.006	16.052	0.050	0.050	0.000	0.000	0.000	0.000
57	A	65	VAL	0	-0.011	-0.030	14.843	0.014	0.014	0.000	0.000	0.000	0.000
58	A	66	LEU	0	-0.030	-0.005	15.970	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	67	ASP	-1	-0.772	-0.862	16.204	0.423	0.423	0.000	0.000	0.000	0.000
60	A	68	TRP	0	-0.009	0.009	17.314	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	69	PRO	0	0.007	-0.011	17.716	0.041	0.041	0.000	0.000	0.000	0.000
62	A	70	PHE	0	-0.008	-0.003	15.619	-0.044	-0.044	0.000	0.000	0.000	0.000
63	A	71	ASP	-1	-0.837	-0.909	18.746	0.459	0.459	0.000	0.000	0.000	0.000
64	A	72	ASP	-1	-0.903	-0.973	17.084	0.683	0.683	0.000	0.000	0.000	0.000
65	A	73	GLY	0	-0.030	-0.011	19.329	-0.046	-0.046	0.000	0.000	0.000	0.000
66	A	74	ALA	0	-0.009	-0.012	21.065	-0.053	-0.053	0.000	0.000	0.000	0.000
67	A	75	PRO	0	-0.069	-0.032	21.211	0.024	0.024	0.000	0.000	0.000	0.000
68	A	76	PRO	0	0.058	0.050	18.822	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	77	SER	0	-0.037	-0.034	21.131	-0.033	-0.033	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.010	-0.023	24.446	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	79	GLN	0	0.031	0.027	25.684	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	80	ILE	0	0.027	0.024	19.079	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	81	VAL	0	-0.039	-0.015	20.876	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	82	ASP	-1	-0.880	-0.947	21.923	0.089	0.089	0.000	0.000	0.000	0.000
75	A	83	ASP	-1	-0.848	-0.917	22.145	0.112	0.112	0.000	0.000	0.000	0.000
76	A	84	TRP	0	0.003	-0.023	12.770	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	85	LEU	0	-0.035	-0.016	19.127	-0.031	-0.031	0.000	0.000	0.000	0.000
78	A	86	SER	0	-0.066	-0.041	20.939	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	87	LEU	0	0.017	0.012	16.610	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	88	VAL	0	-0.001	-0.010	16.746	-0.035	-0.035	0.000	0.000	0.000	0.000
81	A	89	LYS	1	0.850	0.932	18.996	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	90	ILE	0	-0.035	-0.014	22.316	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	91	LYS	1	0.996	1.007	17.843	0.063	0.063	0.000	0.000	0.000	0.000
84	A	92	PHE	0	0.027	0.015	13.910	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	93	ARG	1	0.834	0.919	19.564	0.054	0.054	0.000	0.000	0.000	0.000
86	A	94	GLU	-1	-0.936	-0.983	22.317	-0.072	-0.072	0.000	0.000	0.000	0.000
87	A	95	GLU	-1	-0.887	-0.941	19.304	-0.157	-0.157	0.000	0.000	0.000	0.000
88	A	96	PRO	0	-0.002	-0.012	18.899	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	97	GLY	0	-0.015	-0.004	16.736	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	98	CYS	0	-0.019	0.025	14.888	-0.067	-0.067	0.000	0.000	0.000	0.000
91	A	99	CYS	0	-0.064	-0.019	8.427	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	100	ILE	0	0.009	0.024	11.560	0.063	0.063	0.000	0.000	0.000	0.000
93	A	101	ALA	0	0.028	0.003	7.813	-0.049	-0.049	0.000	0.000	0.000	0.000
94	A	102	VAL	0	-0.029	-0.007	7.608	0.046	0.046	0.000	0.000	0.000	0.000
95	A	103	HIS	0	0.033	0.069	7.161	0.306	0.306	0.000	0.000	0.000	0.000
96	A	105	VAL	0	0.063	-0.007	11.113	-0.073	-0.073	0.000	0.000	0.000	0.000
97	A	106	ALA	0	0.017	0.024	10.866	0.132	0.132	0.000	0.000	0.000	0.000
98	A	107	GLY	0	0.057	0.036	8.095	0.125	0.125	0.000	0.000	0.000	0.000
99	A	108	LEU	0	-0.055	-0.030	4.989	-0.582	-0.582	0.000	0.000	0.000	0.000
100	A	109	GLY	0	0.055	0.018	8.384	-0.436	-0.436	0.000	0.000	0.000	0.000
101	A	110	ARG	1	0.906	0.920	12.165	-0.843	-0.843	0.000	0.000	0.000	0.000
102	A	111	ALA	0	0.029	0.043	8.754	-0.122	-0.122	0.000	0.000	0.000	0.000
103	A	112	PRO	0	-0.041	-0.036	8.942	-0.199	-0.199	0.000	0.000	0.000	0.000
104	A	113	VAL	0	0.018	0.009	11.035	-0.162	-0.162	0.000	0.000	0.000	0.000
105	A	114	LEU	0	0.051	0.026	13.554	-0.082	-0.082	0.000	0.000	0.000	0.000
106	A	115	VAL	0	0.000	0.015	9.609	-0.081	-0.081	0.000	0.000	0.000	0.000
107	A	116	ALA	0	0.016	-0.010	13.021	-0.090	-0.090	0.000	0.000	0.000	0.000
108	A	117	LEU	0	0.012	0.011	15.465	-0.052	-0.052	0.000	0.000	0.000	0.000
109	A	118	ALA	0	0.002	0.017	15.472	-0.037	-0.037	0.000	0.000	0.000	0.000
110	A	119	LEU	0	-0.024	-0.022	14.183	-0.041	-0.041	0.000	0.000	0.000	0.000
111	A	120	ILE	0	0.000	0.005	17.778	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	121	GLU	-1	-0.763	-0.871	20.713	0.054	0.054	0.000	0.000	0.000	0.000
113	A	122	GLY	0	-0.014	-0.014	20.719	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	123	GLY	0	-0.093	-0.064	21.697	-0.025	-0.025	0.000	0.000	0.000	0.000
115	A	124	MET	0	-0.042	0.006	17.789	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	125	LYS	1	0.987	0.996	22.322	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	126	TYR	0	0.082	0.030	21.086	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	127	GLU	-1	-0.812	-0.921	20.038	0.092	0.092	0.000	0.000	0.000	0.000
119	A	128	ASP	-1	-0.916	-0.945	19.703	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	129	ALA	0	-0.004	-0.013	17.164	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	130	VAL	0	-0.012	-0.018	15.794	0.010	0.010	0.000	0.000	0.000	0.000
122	A	131	GLN	0	-0.007	-0.012	15.043	0.049	0.049	0.000	0.000	0.000	0.000
123	A	132	PHE	0	-0.029	-0.008	14.135	-0.037	-0.037	0.000	0.000	0.000	0.000
124	A	133	ILE	0	0.008	0.006	10.154	-0.065	-0.065	0.000	0.000	0.000	0.000
125	A	134	ARG	1	0.824	0.907	10.360	-0.343	-0.343	0.000	0.000	0.000	0.000
126	A	135	GLN	0	0.006	0.004	11.384	-0.077	-0.077	0.000	0.000	0.000	0.000
127	A	136	LYS	1	0.984	0.998	7.174	0.758	0.758	0.000	0.000	0.000	0.000
128	A	137	ARG	1	0.938	0.980	4.937	-2.318	-2.318	0.000	0.000	0.000	0.000
129	A	138	ARG	1	0.969	0.995	7.849	-0.171	-0.171	0.000	0.000	0.000	0.000
130	A	139	GLY	0	-0.066	-0.049	9.961	-0.052	-0.052	0.000	0.000	0.000	0.000
131	A	140	ALA	0	-0.024	-0.006	10.142	0.092	0.092	0.000	0.000	0.000	0.000
132	A	141	PHE	0	0.013	0.015	11.652	-0.143	-0.143	0.000	0.000	0.000	0.000
133	A	142	ASN	0	0.088	0.068	15.126	-0.085	-0.085	0.000	0.000	0.000	0.000
134	A	143	SER	0	0.081	0.001	17.889	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	144	LYS	1	0.962	1.005	21.508	-0.320	-0.320	0.000	0.000	0.000	0.000
136	A	145	GLN	0	-0.002	-0.030	15.148	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	146	LEU	0	-0.002	0.000	18.256	-0.026	-0.026	0.000	0.000	0.000	0.000
138	A	147	LEU	0	0.043	0.023	20.942	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	148	TYR	0	-0.050	-0.017	19.847	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	149	LEU	0	-0.009	-0.022	17.339	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	150	GLU	-1	-0.962	-0.968	21.807	0.119	0.119	0.000	0.000	0.000	0.000
142	A	151	LYS	1	0.913	0.960	24.995	-0.143	-0.143	0.000	0.000	0.000	0.000
143	A	152	TYR	0	-0.064	-0.013	23.555	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	153	ARG	1	0.930	0.964	25.590	-0.093	-0.093	0.000	0.000	0.000	0.000
145	A	154	PRO	0	0.018	0.010	24.780	0.003	0.003	0.000	0.000	0.000	0.000
146	A	155	LYS	1	0.938	0.969	26.311	-0.092	-0.092	0.000	0.000	0.000	0.000
147	A	156	MET	0	-0.058	-0.026	26.589	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	157	ARG	1	0.882	0.933	26.944	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	158	LEU	0	0.042	0.026	21.199	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	159	ARG	1	0.883	0.947	25.827	0.019	0.019	0.000	0.000	0.000	0.000
151	A	160	PHE	0	0.085	0.048	21.331	-0.010	-0.010	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:9:PRO)