FMO DATABASE

FMODB ID: YVV52

Calculation Name: 1XUV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XUV

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PZJ2

Base Structure: X-ray

Registration Date: 2023-09-21

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	163
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1700995.387461
FMO2-HF: Nuclear repulsion	1635754.982688
FMO2-HF: Total energy	-65240.404773
FMO2-MP2: Total energy	-65433.053998

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:11:ASN)

Summations of interaction energy for fragment #1(A:11:ASN)

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.
-46.692	-45.207	25.189	-11.705	-14.969	-0.029

Interaction energy analysis for fragmet #1(A:11:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.032

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	13	THR	0	0.022	-0.010	3.876	-0.664	0.635	-0.012	-0.515	-0.772	0.002
4	A	14	ARG	1	0.878	0.949	6.068	-1.433	-1.433	0.000	0.000	0.000	0.000
5	A	15	ILE	0	0.062	0.038	9.041	0.010	0.010	0.000	0.000	0.000	0.000
6	A	16	THR	0	-0.083	-0.046	12.283	0.200	0.200	0.000	0.000	0.000	0.000
7	A	17	ALA	0	0.066	0.028	15.648	-0.041	-0.041	0.000	0.000	0.000	0.000
8	A	18	GLU	-1	-0.813	-0.890	18.894	0.221	0.221	0.000	0.000	0.000	0.000
9	A	19	PRO	0	0.030	0.016	21.925	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	20	GLY	0	0.007	-0.001	25.080	0.020	0.020	0.000	0.000	0.000	0.000
11	A	21	LYS	1	0.762	0.883	21.239	-0.203	-0.203	0.000	0.000	0.000	0.000
12	A	22	GLN	0	-0.033	-0.021	24.918	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	23	GLU	-1	-0.831	-0.891	20.557	0.118	0.118	0.000	0.000	0.000	0.000
14	A	24	ILE	0	0.002	0.001	15.264	0.017	0.017	0.000	0.000	0.000	0.000
15	A	25	ILE	0	-0.004	0.009	13.717	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	26	ILE	0	0.029	0.006	9.045	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	27	THR	0	-0.066	-0.030	8.457	0.289	0.289	0.000	0.000	0.000	0.000
18	A	28	ARG	1	0.836	0.884	2.632	8.900	9.816	2.525	-1.007	-2.433	-0.005
19	A	29	GLU	-1	-0.844	-0.897	2.758	8.246	10.352	0.718	-0.916	-1.908	0.009
20	A	30	PHE	0	0.056	0.017	2.526	-9.735	-7.259	2.716	-2.102	-3.090	-0.014
21	A	31	ASP	-1	-0.812	-0.858	1.750	-11.257	-16.267	11.517	-3.471	-3.036	-0.045
22	A	32	ALA	0	0.030	0.007	4.251	0.000	0.065	-0.001	-0.036	-0.029	0.000
23	A	33	PRO	0	0.058	0.060	7.783	0.410	0.410	0.000	0.000	0.000	0.000
24	A	34	ARG	1	0.857	0.905	10.791	-0.472	-0.472	0.000	0.000	0.000	0.000
25	A	35	GLU	-1	-0.813	-0.925	11.850	-0.148	-0.148	0.000	0.000	0.000	0.000
26	A	36	LEU	0	-0.060	-0.021	11.724	-0.095	-0.095	0.000	0.000	0.000	0.000
27	A	37	VAL	0	-0.007	-0.001	8.641	-0.180	-0.180	0.000	0.000	0.000	0.000
28	A	38	PHE	0	0.046	0.022	11.559	-0.056	-0.056	0.000	0.000	0.000	0.000
29	A	39	LYS	1	0.889	0.957	15.145	0.687	0.687	0.000	0.000	0.000	0.000
30	A	40	ALA	0	0.007	-0.009	12.388	0.019	0.019	0.000	0.000	0.000	0.000
31	A	41	PHE	0	0.023	0.009	10.795	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	42	THR	0	-0.058	-0.043	15.843	0.100	0.100	0.000	0.000	0.000	0.000
33	A	43	ASP	-1	-0.838	-0.916	18.460	-0.605	-0.605	0.000	0.000	0.000	0.000
34	A	44	PRO	0	0.011	-0.004	19.327	-0.083	-0.083	0.000	0.000	0.000	0.000
35	A	45	ASP	-1	-0.868	-0.923	21.032	-0.627	-0.627	0.000	0.000	0.000	0.000
36	A	46	LEU	0	-0.080	-0.035	15.391	-0.085	-0.085	0.000	0.000	0.000	0.000
37	A	47	TYR	0	0.045	0.016	16.144	-0.138	-0.138	0.000	0.000	0.000	0.000
38	A	48	THR	0	-0.030	-0.034	16.940	-0.095	-0.095	0.000	0.000	0.000	0.000
39	A	49	GLN	0	-0.092	-0.049	15.787	-0.098	-0.098	0.000	0.000	0.000	0.000
40	A	50	TRP	0	-0.063	-0.042	11.888	-0.155	-0.155	0.000	0.000	0.000	0.000
41	A	51	ILE	0	0.001	0.020	13.631	-0.095	-0.095	0.000	0.000	0.000	0.000
42	A	52	GLY	0	-0.003	0.005	15.415	0.071	0.071	0.000	0.000	0.000	0.000
43	A	53	PRO	0	0.054	0.021	14.863	-0.195	-0.195	0.000	0.000	0.000	0.000
44	A	54	ARG	1	0.766	0.837	10.699	2.217	2.217	0.000	0.000	0.000	0.000
45	A	55	GLY	0	-0.042	-0.022	16.142	0.117	0.117	0.000	0.000	0.000	0.000
46	A	56	PHE	0	0.013	0.014	18.918	0.093	0.093	0.000	0.000	0.000	0.000
47	A	57	THR	0	-0.045	-0.011	19.872	-0.071	-0.071	0.000	0.000	0.000	0.000
48	A	58	THR	0	0.029	0.012	19.913	0.060	0.060	0.000	0.000	0.000	0.000
49	A	59	ALA	0	-0.022	0.000	22.605	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	60	LEU	0	0.024	0.010	22.396	0.020	0.020	0.000	0.000	0.000	0.000
51	A	61	LYS	1	0.867	0.939	26.365	0.348	0.348	0.000	0.000	0.000	0.000
52	A	62	ILE	0	0.000	-0.005	28.240	0.026	0.026	0.000	0.000	0.000	0.000
53	A	63	PHE	0	-0.003	0.000	20.030	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	64	GLU	-1	-0.810	-0.873	26.202	-0.229	-0.229	0.000	0.000	0.000	0.000
55	A	65	PRO	0	0.000	0.021	22.511	0.021	0.021	0.000	0.000	0.000	0.000
56	A	66	LYS	1	0.852	0.905	24.119	0.220	0.220	0.000	0.000	0.000	0.000
57	A	67	ASN	0	0.016	-0.003	26.256	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	68	GLY	0	-0.002	0.011	27.666	0.005	0.005	0.000	0.000	0.000	0.000
59	A	69	GLY	0	-0.066	-0.027	28.163	0.003	0.003	0.000	0.000	0.000	0.000
60	A	70	SER	0	-0.005	-0.013	27.437	0.000	0.000	0.000	0.000	0.000	0.000
61	A	71	TRP	0	-0.042	-0.011	22.706	-0.039	-0.039	0.000	0.000	0.000	0.000
62	A	72	GLN	0	-0.033	-0.043	26.384	0.023	0.023	0.000	0.000	0.000	0.000
63	A	73	TYR	0	0.009	0.003	20.006	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	74	ILE	0	0.000	-0.002	25.673	0.015	0.015	0.000	0.000	0.000	0.000
65	A	75	GLN	0	-0.014	-0.018	18.681	0.008	0.008	0.000	0.000	0.000	0.000
66	A	76	LYS	1	0.830	0.908	23.878	0.503	0.503	0.000	0.000	0.000	0.000
67	A	77	ASP	-1	-0.646	-0.784	23.433	-0.506	-0.506	0.000	0.000	0.000	0.000
68	A	78	PRO	0	-0.055	-0.037	22.514	0.018	0.018	0.000	0.000	0.000	0.000
69	A	79	GLU	-1	-1.015	-0.996	25.173	-0.367	-0.367	0.000	0.000	0.000	0.000
70	A	80	GLY	0	-0.042	-0.027	28.352	0.026	0.026	0.000	0.000	0.000	0.000
71	A	81	ASN	0	-0.099	-0.049	28.556	0.046	0.046	0.000	0.000	0.000	0.000
72	A	82	GLU	-1	-0.876	-0.952	27.839	-0.413	-0.413	0.000	0.000	0.000	0.000
73	A	83	TYR	0	-0.076	-0.055	24.712	0.025	0.025	0.000	0.000	0.000	0.000
74	A	84	ALA	0	-0.002	0.004	25.619	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	85	PHE	0	0.022	0.011	22.561	0.014	0.014	0.000	0.000	0.000	0.000
76	A	86	HIS	0	-0.051	-0.049	25.825	0.002	0.002	0.000	0.000	0.000	0.000
77	A	87	GLY	0	0.048	0.030	25.589	0.006	0.006	0.000	0.000	0.000	0.000
78	A	88	VAL	0	-0.046	-0.024	26.600	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	89	ASN	0	0.017	0.003	22.873	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	90	HIS	0	0.001	-0.006	25.079	0.008	0.008	0.000	0.000	0.000	0.000
81	A	91	ASP	-1	-0.812	-0.899	23.198	-0.041	-0.041	0.000	0.000	0.000	0.000
82	A	92	VAL	0	-0.009	0.004	20.941	-0.033	-0.033	0.000	0.000	0.000	0.000
83	A	93	THR	0	-0.037	-0.034	22.316	0.005	0.005	0.000	0.000	0.000	0.000
84	A	94	GLU	-1	-0.889	-0.937	19.407	-0.177	-0.177	0.000	0.000	0.000	0.000
85	A	95	PRO	0	-0.019	0.002	16.351	0.039	0.039	0.000	0.000	0.000	0.000
86	A	96	GLU	-1	-0.833	-0.886	16.589	0.253	0.253	0.000	0.000	0.000	0.000
87	A	97	ARG	1	0.838	0.896	16.884	0.023	0.023	0.000	0.000	0.000	0.000
88	A	98	ILE	0	0.021	0.023	16.797	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	99	ILE	0	-0.024	-0.008	18.900	0.029	0.029	0.000	0.000	0.000	0.000
90	A	100	SER	0	0.001	0.003	21.036	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	101	THR	0	0.008	0.014	22.708	0.000	0.000	0.000	0.000	0.000	0.000
92	A	102	PHE	0	0.045	0.017	20.010	-0.033	-0.033	0.000	0.000	0.000	0.000
93	A	103	GLU	-1	-0.769	-0.885	24.239	-0.174	-0.174	0.000	0.000	0.000	0.000
94	A	104	PHE	0	0.027	0.015	24.648	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	105	GLU	-1	-0.813	-0.901	26.367	-0.272	-0.272	0.000	0.000	0.000	0.000
96	A	106	GLY	0	0.000	0.001	28.833	0.022	0.022	0.000	0.000	0.000	0.000
97	A	107	LEU	0	-0.023	0.004	27.311	0.011	0.011	0.000	0.000	0.000	0.000
98	A	108	PRO	0	-0.006	-0.012	30.796	0.006	0.006	0.000	0.000	0.000	0.000
99	A	109	GLU	-1	-0.909	-0.923	33.541	-0.108	-0.108	0.000	0.000	0.000	0.000
100	A	110	LYS	1	0.759	0.871	31.654	0.205	0.205	0.000	0.000	0.000	0.000
101	A	111	GLY	0	0.015	0.002	32.628	0.015	0.015	0.000	0.000	0.000	0.000
102	A	112	HIS	1	0.761	0.852	28.972	0.157	0.157	0.000	0.000	0.000	0.000
103	A	113	VAL	0	-0.037	-0.018	27.343	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	114	ILE	0	-0.014	0.003	21.333	0.021	0.021	0.000	0.000	0.000	0.000
105	A	115	LEU	0	-0.036	-0.024	23.305	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	116	ASP	-1	-0.796	-0.879	18.383	-0.320	-0.320	0.000	0.000	0.000	0.000
107	A	117	THR	0	-0.061	-0.046	17.963	0.037	0.037	0.000	0.000	0.000	0.000
108	A	118	ALA	0	0.005	0.013	13.914	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	119	ARG	1	0.739	0.843	14.012	-0.369	-0.369	0.000	0.000	0.000	0.000
110	A	120	PHE	0	0.023	0.004	11.615	0.045	0.045	0.000	0.000	0.000	0.000
111	A	121	GLU	-1	-0.841	-0.906	11.861	0.606	0.606	0.000	0.000	0.000	0.000
112	A	122	ALA	0	0.034	0.014	10.974	0.124	0.124	0.000	0.000	0.000	0.000
113	A	123	LEU	0	-0.027	-0.012	6.541	0.248	0.248	0.000	0.000	0.000	0.000
114	A	124	PRO	0	-0.032	-0.020	10.451	-0.332	-0.332	0.000	0.000	0.000	0.000
115	A	125	GLY	0	-0.017	-0.017	9.952	0.380	0.380	0.000	0.000	0.000	0.000
116	A	126	ASP	-1	-0.920	-0.953	9.580	0.086	0.086	0.000	0.000	0.000	0.000
117	A	127	ARG	1	0.748	0.855	1.929	-17.984	-20.167	7.666	-2.616	-2.867	0.033
118	A	128	THR	0	0.000	-0.023	6.491	-0.254	-0.254	0.000	0.000	0.000	0.000
119	A	129	LYS	1	0.848	0.901	6.163	-1.879	-1.879	0.000	0.000	0.000	0.000
120	A	130	LEU	0	-0.011	0.021	7.376	-0.413	-0.413	0.000	0.000	0.000	0.000
121	A	131	THR	0	-0.033	-0.032	8.662	0.272	0.272	0.000	0.000	0.000	0.000
122	A	132	SER	0	0.002	0.005	11.106	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	133	HIS	0	-0.091	-0.056	13.196	0.075	0.075	0.000	0.000	0.000	0.000
124	A	134	SER	0	0.020	-0.008	16.574	-0.041	-0.041	0.000	0.000	0.000	0.000
125	A	135	VAL	0	-0.013	-0.016	18.950	0.036	0.036	0.000	0.000	0.000	0.000
126	A	136	PHE	0	0.034	0.004	19.672	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	137	GLN	0	0.034	0.020	24.925	0.038	0.038	0.000	0.000	0.000	0.000
128	A	138	THR	0	-0.051	-0.051	28.084	0.015	0.015	0.000	0.000	0.000	0.000
129	A	139	ILE	0	0.014	-0.008	26.752	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	140	GLU	-1	-0.821	-0.897	26.432	-0.077	-0.077	0.000	0.000	0.000	0.000
131	A	141	ASP	-1	-0.832	-0.881	26.213	-0.170	-0.170	0.000	0.000	0.000	0.000
132	A	142	ARG	1	0.687	0.835	20.616	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	143	ASP	-1	-0.830	-0.919	22.267	-0.082	-0.082	0.000	0.000	0.000	0.000
134	A	144	GLY	0	0.015	0.013	23.840	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	145	MET	0	-0.010	0.008	19.023	-0.034	-0.034	0.000	0.000	0.000	0.000
136	A	146	LEU	0	-0.028	-0.022	17.818	-0.056	-0.056	0.000	0.000	0.000	0.000
137	A	147	GLN	0	-0.046	-0.029	20.306	-0.037	-0.037	0.000	0.000	0.000	0.000
138	A	148	SER	0	-0.071	-0.033	21.802	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	149	GLY	0	0.016	0.014	19.124	-0.044	-0.044	0.000	0.000	0.000	0.000
140	A	150	MET	0	-0.030	-0.007	15.020	-0.102	-0.102	0.000	0.000	0.000	0.000
141	A	151	GLU	-1	-0.891	-0.961	12.977	-0.420	-0.420	0.000	0.000	0.000	0.000
142	A	152	GLU	-1	-0.907	-0.942	12.435	-0.993	-0.993	0.000	0.000	0.000	0.000
143	A	153	GLY	0	0.022	0.001	12.742	-0.245	-0.245	0.000	0.000	0.000	0.000
144	A	154	ILE	0	-0.036	-0.012	10.466	-0.157	-0.157	0.000	0.000	0.000	0.000
145	A	155	ASN	0	0.021	0.018	7.940	-1.018	-1.018	0.000	0.000	0.000	0.000
146	A	156	ASP	-1	-0.750	-0.863	8.530	-2.095	-2.095	0.000	0.000	0.000	0.000
147	A	157	SER	0	-0.088	-0.043	10.506	-0.244	-0.244	0.000	0.000	0.000	0.000
148	A	158	TYR	0	0.036	-0.013	5.963	0.049	0.049	0.000	0.000	0.000	0.000
149	A	159	GLU	-1	-0.869	-0.913	6.308	-4.120	-4.120	0.000	0.000	0.000	0.000
150	A	160	ARG	1	0.819	0.902	7.253	1.426	1.426	0.000	0.000	0.000	0.000
151	A	161	LEU	0	-0.011	0.011	8.007	0.268	0.268	0.000	0.000	0.000	0.000
152	A	162	ASP	-1	-0.800	-0.880	3.089	-18.051	-16.235	0.060	-1.042	-0.834	-0.009
153	A	163	GLU	-1	-0.863	-0.916	5.934	-1.649	-1.649	0.000	0.000	0.000	0.000
154	A	164	LEU	0	-0.048	0.010	9.301	0.600	0.600	0.000	0.000	0.000	0.000
155	A	165	LEU	0	0.055	0.013	6.508	0.435	0.435	0.000	0.000	0.000	0.000
156	A	166	GLU	-1	-0.802	-0.888	7.194	-2.332	-2.332	0.000	0.000	0.000	0.000
157	A	167	LYS	1	0.847	0.923	9.777	2.269	2.269	0.000	0.000	0.000	0.000
158	A	168	MET	0	-0.023	-0.001	12.412	0.169	0.169	0.000	0.000	0.000	0.000
159	A	169	LYS	1	0.845	0.896	7.061	2.788	2.788	0.000	0.000	0.000	0.000
160	A	170	LYS	1	0.767	0.877	11.452	1.931	1.931	0.000	0.000	0.000	0.000
161	A	171	LEU	0	-0.018	-0.005	15.570	0.134	0.134	0.000	0.000	0.000	0.000
162	A	172	GLU	-1	-0.833	-0.898	15.318	-0.552	-0.552	0.000	0.000	0.000	0.000
163	A	173	HIS	1	0.798	0.900	14.079	0.741	0.741	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ASN)