FMO DATABASE

FMODB ID: V5381

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1546417.580436
FMO2-HF: Nuclear repulsion	1485198.314477
FMO2-HF: Total energy	-61219.265959
FMO2-MP2: Total energy	-61396.849586

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.
-27.437	-20.674	8.364	-6.267	-8.86	-0.004

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 : 0.030 / q_NPA : 0.003

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	-0.798	-0.892	3.883	-1.803	-0.255	-0.016	-0.744	-0.789	0.001
4	A	12	VAL	0	-0.072	-0.037	6.450	0.199	0.199	0.000	0.000	0.000	0.000
5	A	13	THR	0	0.043	0.021	10.209	0.009	0.009	0.000	0.000	0.000	0.000
6	A	14	TYR	0	-0.051	-0.043	13.382	0.023	0.023	0.000	0.000	0.000	0.000
7	A	15	LYS	1	0.835	0.934	17.088	0.090	0.090	0.000	0.000	0.000	0.000
8	A	16	ASN	0	-0.006	-0.011	18.774	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	17	MET	0	-0.046	-0.001	16.111	0.000	0.000	0.000	0.000	0.000	0.000
10	A	18	ARG	1	0.764	0.853	9.762	0.820	0.820	0.000	0.000	0.000	0.000
11	A	19	PHE	0	0.045	0.012	9.939	0.042	0.042	0.000	0.000	0.000	0.000
12	A	20	LEU	0	0.041	0.024	3.196	-0.431	-0.077	0.026	-0.083	-0.297	0.000
13	A	21	ILE	0	-0.033	-0.015	4.946	0.198	0.373	-0.001	-0.039	-0.135	0.000
14	A	22	THR	0	0.007	-0.007	2.381	-1.325	0.634	2.541	-2.159	-2.341	-0.016
15	A	23	HIS	0	0.000	-0.026	2.226	-11.230	-11.144	5.688	-1.971	-3.804	0.022
16	A	24	ASN	0	0.023	0.010	5.647	-0.851	-0.851	0.000	0.000	0.000	0.000
17	A	25	PRO	0	-0.019	0.016	8.389	0.096	0.096	0.000	0.000	0.000	0.000
18	A	26	THR	0	0.049	0.029	9.200	-0.043	-0.043	0.000	0.000	0.000	0.000
19	A	27	ASN	0	-0.001	-0.023	12.068	-0.070	-0.070	0.000	0.000	0.000	0.000
20	A	28	ALA	0	0.012	0.020	14.706	-0.050	-0.050	0.000	0.000	0.000	0.000
21	A	29	THR	0	-0.012	-0.028	9.480	-0.047	-0.047	0.000	0.000	0.000	0.000
22	A	30	LEU	0	0.024	0.027	10.559	-0.180	-0.180	0.000	0.000	0.000	0.000
23	A	31	ASN	0	0.041	0.006	11.862	-0.097	-0.097	0.000	0.000	0.000	0.000
24	A	32	LYS	1	0.862	0.905	9.291	0.738	0.738	0.000	0.000	0.000	0.000
25	A	33	PHE	0	0.030	0.018	5.290	-0.320	-0.320	0.000	0.000	0.000	0.000
26	A	34	ILE	0	0.045	0.024	8.261	-0.175	-0.175	0.000	0.000	0.000	0.000
27	A	35	GLU	-1	-0.790	-0.855	10.377	-0.949	-0.949	0.000	0.000	0.000	0.000
28	A	36	GLU	-1	-0.965	-0.967	3.137	-8.667	-6.340	0.127	-1.226	-1.228	-0.011
29	A	37	LEU	0	0.015	-0.004	6.246	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	38	LYS	1	0.861	0.907	8.476	0.479	0.479	0.000	0.000	0.000	0.000
31	A	39	LYS	1	0.788	0.875	9.500	1.301	1.301	0.000	0.000	0.000	0.000
32	A	40	TYR	0	-0.013	0.004	4.202	-0.605	-0.376	0.000	-0.041	-0.187	0.000
33	A	41	GLY	0	0.033	0.030	9.078	0.129	0.129	0.000	0.000	0.000	0.000
34	A	42	VAL	0	-0.097	-0.046	8.238	0.073	0.073	0.000	0.000	0.000	0.000
35	A	43	THR	0	0.007	-0.023	11.660	0.012	0.012	0.000	0.000	0.000	0.000
36	A	44	THR	0	-0.046	-0.031	13.419	0.068	0.068	0.000	0.000	0.000	0.000
37	A	45	ILE	0	-0.036	-0.010	8.608	-0.044	-0.044	0.000	0.000	0.000	0.000
38	A	46	VAL	0	0.010	0.010	11.797	0.028	0.028	0.000	0.000	0.000	0.000
39	A	47	ARG	1	0.773	0.854	11.637	-0.163	-0.163	0.000	0.000	0.000	0.000
40	A	48	VAL	0	0.029	-0.001	11.676	-0.057	-0.057	0.000	0.000	0.000	0.000
41	A	49	CYS	0	-0.098	-0.026	8.417	-0.278	-0.278	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.823	-0.917	15.344	0.617	0.617	0.000	0.000	0.000	0.000
43	A	51	ALA	0	0.012	0.026	15.358	0.073	0.073	0.000	0.000	0.000	0.000
44	A	52	THR	0	0.013	0.004	14.533	0.002	0.002	0.000	0.000	0.000	0.000
45	A	53	TYR	0	-0.066	-0.053	10.841	-0.084	-0.084	0.000	0.000	0.000	0.000
46	A	54	ASP	-1	-0.768	-0.864	16.403	0.047	0.047	0.000	0.000	0.000	0.000
47	A	55	THR	0	0.032	0.011	16.296	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	56	THR	0	-0.031	-0.019	17.961	-0.046	-0.046	0.000	0.000	0.000	0.000
49	A	57	LEU	0	-0.012	-0.013	16.628	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	58	VAL	0	-0.013	-0.019	13.385	-0.045	-0.045	0.000	0.000	0.000	0.000
51	A	59	GLU	-1	-0.768	-0.877	16.164	-0.063	-0.063	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.829	0.916	19.082	0.187	0.187	0.000	0.000	0.000	0.000
53	A	61	GLU	-1	-0.844	-0.892	16.043	-0.327	-0.327	0.000	0.000	0.000	0.000
54	A	62	GLY	0	0.000	0.005	17.359	-0.047	-0.047	0.000	0.000	0.000	0.000
55	A	63	ILE	0	-0.086	-0.038	11.779	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	64	HIS	0	-0.031	-0.030	15.054	0.048	0.048	0.000	0.000	0.000	0.000
57	A	65	VAL	0	0.001	-0.017	14.337	0.006	0.006	0.000	0.000	0.000	0.000
58	A	66	LEU	0	-0.027	-0.004	15.525	0.003	0.003	0.000	0.000	0.000	0.000
59	A	67	ASP	-1	-0.790	-0.862	16.194	0.341	0.341	0.000	0.000	0.000	0.000
60	A	68	TRP	0	0.007	-0.004	16.980	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	69	PRO	0	0.004	-0.006	17.536	0.041	0.041	0.000	0.000	0.000	0.000
62	A	70	PHE	0	-0.008	0.000	15.655	-0.044	-0.044	0.000	0.000	0.000	0.000
63	A	71	ASP	-1	-0.816	-0.904	18.393	0.496	0.496	0.000	0.000	0.000	0.000
64	A	72	ASP	-1	-0.780	-0.891	15.607	0.841	0.841	0.000	0.000	0.000	0.000
65	A	73	GLY	0	-0.058	-0.018	18.693	-0.047	-0.047	0.000	0.000	0.000	0.000
66	A	74	ALA	0	-0.006	0.000	20.770	-0.056	-0.056	0.000	0.000	0.000	0.000
67	A	75	PRO	0	0.001	-0.012	20.625	0.027	0.027	0.000	0.000	0.000	0.000
68	A	76	PRO	0	0.051	0.055	18.691	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	77	SER	0	-0.060	-0.054	20.805	-0.040	-0.040	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.020	-0.023	24.543	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	79	GLN	0	0.004	0.005	25.130	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	80	ILE	0	0.055	0.034	18.976	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	81	VAL	0	-0.039	-0.010	20.659	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	82	ASP	-1	-0.795	-0.889	21.770	0.078	0.078	0.000	0.000	0.000	0.000
75	A	83	ASP	-1	-0.842	-0.901	22.114	0.090	0.090	0.000	0.000	0.000	0.000
76	A	84	TRP	0	-0.008	-0.015	12.598	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	85	LEU	0	-0.017	-0.008	19.175	-0.032	-0.032	0.000	0.000	0.000	0.000
78	A	86	SER	0	-0.056	-0.033	21.102	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	87	LEU	0	0.048	0.025	16.588	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	88	VAL	0	0.004	0.003	16.533	-0.037	-0.037	0.000	0.000	0.000	0.000
81	A	89	LYS	1	0.861	0.935	19.109	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	90	ILE	0	-0.035	-0.011	22.104	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	91	LYS	1	0.947	0.953	17.815	0.141	0.141	0.000	0.000	0.000	0.000
84	A	92	PHE	0	-0.001	0.000	14.051	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	93	ARG	1	0.804	0.892	19.409	0.083	0.083	0.000	0.000	0.000	0.000
86	A	94	GLU	-1	-0.873	-0.925	22.029	-0.115	-0.115	0.000	0.000	0.000	0.000
87	A	95	GLU	-1	-0.794	-0.867	18.560	-0.227	-0.227	0.000	0.000	0.000	0.000
88	A	96	PRO	0	-0.024	-0.025	18.940	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	97	GLY	0	0.019	0.017	16.873	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	98	CYS	0	-0.011	0.028	15.024	-0.079	-0.079	0.000	0.000	0.000	0.000
91	A	99	CYS	0	-0.061	-0.030	9.531	-0.069	-0.069	0.000	0.000	0.000	0.000
92	A	100	ILE	0	0.028	0.029	11.836	0.042	0.042	0.000	0.000	0.000	0.000
93	A	101	ALA	0	0.045	0.008	7.495	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	102	VAL	0	-0.027	-0.014	7.599	0.058	0.058	0.000	0.000	0.000	0.000
95	A	103	HIS	0	-0.014	0.002	6.938	0.241	0.241	0.000	0.000	0.000	0.000
96	A	105	VAL	0	0.041	0.006	10.863	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	106	ALA	0	0.014	-0.001	10.444	0.168	0.168	0.000	0.000	0.000	0.000
98	A	107	GLY	0	0.047	0.037	7.437	0.204	0.204	0.000	0.000	0.000	0.000
99	A	108	LEU	0	-0.045	-0.028	4.732	-0.577	-0.492	-0.001	-0.004	-0.079	0.000
100	A	109	GLY	0	0.021	-0.001	7.896	-0.469	-0.469	0.000	0.000	0.000	0.000
101	A	110	ARG	1	0.868	0.917	11.792	-0.767	-0.767	0.000	0.000	0.000	0.000
102	A	111	ALA	0	0.013	0.016	8.622	-0.136	-0.136	0.000	0.000	0.000	0.000
103	A	112	PRO	0	-0.021	-0.029	8.788	-0.180	-0.180	0.000	0.000	0.000	0.000
104	A	113	VAL	0	0.003	0.009	10.967	-0.155	-0.155	0.000	0.000	0.000	0.000
105	A	114	LEU	0	0.069	0.038	13.585	-0.076	-0.076	0.000	0.000	0.000	0.000
106	A	115	VAL	0	0.006	0.013	9.840	-0.081	-0.081	0.000	0.000	0.000	0.000
107	A	116	ALA	0	0.016	-0.003	13.230	-0.080	-0.080	0.000	0.000	0.000	0.000
108	A	117	LEU	0	0.004	0.003	15.634	-0.049	-0.049	0.000	0.000	0.000	0.000
109	A	118	ALA	0	-0.005	0.007	15.720	-0.036	-0.036	0.000	0.000	0.000	0.000
110	A	119	LEU	0	-0.026	-0.022	14.240	-0.040	-0.040	0.000	0.000	0.000	0.000
111	A	120	ILE	0	-0.033	-0.011	17.992	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	121	GLU	-1	-0.745	-0.867	21.067	0.051	0.051	0.000	0.000	0.000	0.000
113	A	122	GLY	0	-0.016	-0.005	21.026	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	123	GLY	0	-0.064	-0.029	22.044	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	124	MET	0	-0.037	0.005	18.733	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	125	LYS	1	0.876	0.917	22.798	-0.043	-0.043	0.000	0.000	0.000	0.000
117	A	126	TYR	0	0.061	0.017	20.907	0.010	0.010	0.000	0.000	0.000	0.000
118	A	127	GLU	-1	-0.784	-0.897	19.908	0.129	0.129	0.000	0.000	0.000	0.000
119	A	128	ASP	-1	-0.853	-0.908	19.976	0.058	0.058	0.000	0.000	0.000	0.000
120	A	129	ALA	0	0.038	0.012	17.051	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	130	VAL	0	-0.011	-0.004	15.493	0.024	0.024	0.000	0.000	0.000	0.000
122	A	131	GLN	0	0.001	-0.011	15.193	0.086	0.086	0.000	0.000	0.000	0.000
123	A	132	PHE	0	-0.022	-0.005	14.644	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	133	ILE	0	0.021	0.009	9.879	-0.057	-0.057	0.000	0.000	0.000	0.000
125	A	134	ARG	1	0.844	0.915	10.758	-0.411	-0.411	0.000	0.000	0.000	0.000
126	A	135	GLN	0	0.020	0.021	12.038	-0.029	-0.029	0.000	0.000	0.000	0.000
127	A	136	LYS	1	0.917	0.966	7.799	0.435	0.435	0.000	0.000	0.000	0.000
128	A	137	ARG	1	0.954	0.979	5.144	-2.665	-2.665	0.000	0.000	0.000	0.000
129	A	138	ARG	1	0.942	0.976	8.507	-0.249	-0.249	0.000	0.000	0.000	0.000
130	A	139	GLY	0	-0.040	-0.027	10.920	-0.111	-0.111	0.000	0.000	0.000	0.000
131	A	140	ALA	0	-0.006	0.014	10.251	0.099	0.099	0.000	0.000	0.000	0.000
132	A	141	PHE	0	0.035	0.012	12.028	-0.144	-0.144	0.000	0.000	0.000	0.000
133	A	142	ASN	0	0.076	0.049	15.258	-0.121	-0.121	0.000	0.000	0.000	0.000
134	A	143	SER	0	0.064	0.004	17.757	-0.024	-0.024	0.000	0.000	0.000	0.000
135	A	144	LYS	1	0.916	0.967	21.017	-0.359	-0.359	0.000	0.000	0.000	0.000
136	A	145	GLN	0	-0.049	-0.035	14.364	-0.029	-0.029	0.000	0.000	0.000	0.000
137	A	146	LEU	0	-0.024	-0.012	18.365	-0.033	-0.033	0.000	0.000	0.000	0.000
138	A	147	LEU	0	0.025	0.012	20.457	-0.033	-0.033	0.000	0.000	0.000	0.000
139	A	148	TYR	0	0.021	0.011	19.788	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	149	LEU	0	-0.016	-0.014	16.906	-0.026	-0.026	0.000	0.000	0.000	0.000
141	A	150	GLU	-1	-0.868	-0.917	21.623	0.135	0.135	0.000	0.000	0.000	0.000
142	A	151	LYS	1	0.772	0.873	24.888	-0.181	-0.181	0.000	0.000	0.000	0.000
143	A	152	TYR	0	-0.042	-0.020	23.080	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	153	ARG	1	0.936	0.963	25.154	-0.104	-0.104	0.000	0.000	0.000	0.000
145	A	154	PRO	0	0.013	0.015	24.569	0.000	0.000	0.000	0.000	0.000	0.000
146	A	155	LYS	1	0.822	0.883	26.277	-0.100	-0.100	0.000	0.000	0.000	0.000
147	A	156	MET	0	-0.021	-0.002	27.139	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	157	ARG	1	0.869	0.926	27.477	-0.024	-0.024	0.000	0.000	0.000	0.000
149	A	158	LEU	0	0.023	0.026	21.569	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	159	ARG	1	0.933	0.963	26.126	0.027	0.027	0.000	0.000	0.000	0.000
151	A	160	PHE	0	0.082	0.058	21.652	-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)