FMO DATABASE

FMODB ID: 4JJ2N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1697471.820438
FMO2-HF: Nuclear repulsion	1632232.754551
FMO2-HF: Total energy	-65239.065887
FMO2-MP2: Total energy	-65431.731568

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.
-41.435	-29.635	6.039	-7.246	-10.588	-0.034

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 : -0.039 / q_NPA : -0.033

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	0.068	0.027	3.834	-2.076	-0.429	-0.016	-0.754	-0.876	0.003
4	A	14	ARG	1	0.888	0.958	6.375	-0.906	-0.906	0.000	0.000	0.000	0.000
5	A	15	ILE	0	0.077	0.037	9.018	-0.091	-0.091	0.000	0.000	0.000	0.000
6	A	16	THR	0	-0.047	-0.018	12.335	0.173	0.173	0.000	0.000	0.000	0.000
7	A	17	ALA	0	0.054	0.013	15.466	-0.048	-0.048	0.000	0.000	0.000	0.000
8	A	18	GLU	-1	-0.883	-0.937	18.735	0.114	0.114	0.000	0.000	0.000	0.000
9	A	19	PRO	0	0.041	0.033	21.530	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	20	GLY	0	0.022	0.000	24.771	0.022	0.022	0.000	0.000	0.000	0.000
11	A	21	LYS	1	0.868	0.945	22.378	-0.044	-0.044	0.000	0.000	0.000	0.000
12	A	22	GLN	0	-0.029	-0.015	24.589	0.001	0.001	0.000	0.000	0.000	0.000
13	A	23	GLU	-1	-0.881	-0.924	20.324	-0.085	-0.085	0.000	0.000	0.000	0.000
14	A	24	ILE	0	-0.005	-0.006	15.730	0.022	0.022	0.000	0.000	0.000	0.000
15	A	25	ILE	0	-0.015	0.012	13.367	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	26	ILE	0	0.034	0.023	9.529	0.037	0.037	0.000	0.000	0.000	0.000
17	A	27	THR	0	-0.103	-0.044	8.459	0.254	0.254	0.000	0.000	0.000	0.000
18	A	28	ARG	1	0.852	0.887	2.907	9.426	11.054	0.754	-0.665	-1.716	-0.006
19	A	29	GLU	-1	-0.896	-0.926	2.888	8.000	9.405	0.160	-0.388	-1.176	0.001
20	A	30	PHE	0	0.017	0.003	3.041	-6.486	-4.449	0.545	-1.114	-1.468	-0.006
21	A	31	ASP	-1	-0.827	-0.906	2.133	-11.467	-8.849	3.076	-2.663	-3.031	-0.038
22	A	32	ALA	0	0.002	-0.016	4.430	0.033	0.078	-0.001	-0.012	-0.032	0.000
23	A	33	PRO	0	0.057	0.085	8.032	0.241	0.241	0.000	0.000	0.000	0.000
24	A	34	ARG	1	0.958	0.962	11.207	-0.220	-0.220	0.000	0.000	0.000	0.000
25	A	35	GLU	-1	-0.847	-0.936	12.434	-0.366	-0.366	0.000	0.000	0.000	0.000
26	A	36	LEU	0	-0.032	-0.017	11.523	-0.065	-0.065	0.000	0.000	0.000	0.000
27	A	37	VAL	0	-0.010	-0.005	8.857	-0.138	-0.138	0.000	0.000	0.000	0.000
28	A	38	PHE	0	0.031	0.014	11.506	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	39	LYS	1	0.963	0.983	14.959	0.762	0.762	0.000	0.000	0.000	0.000
30	A	40	ALA	0	-0.008	-0.003	12.551	0.050	0.050	0.000	0.000	0.000	0.000
31	A	41	PHE	0	0.005	-0.016	11.343	0.003	0.003	0.000	0.000	0.000	0.000
32	A	42	THR	0	-0.045	-0.024	16.140	0.111	0.111	0.000	0.000	0.000	0.000
33	A	43	ASP	-1	-0.849	-0.922	18.555	-0.649	-0.649	0.000	0.000	0.000	0.000
34	A	44	PRO	0	-0.003	-0.005	19.523	-0.086	-0.086	0.000	0.000	0.000	0.000
35	A	45	ASP	-1	-0.913	-0.956	21.161	-0.667	-0.667	0.000	0.000	0.000	0.000
36	A	46	LEU	0	-0.057	-0.024	15.915	-0.079	-0.079	0.000	0.000	0.000	0.000
37	A	47	TYR	0	0.032	0.020	16.389	-0.154	-0.154	0.000	0.000	0.000	0.000
38	A	48	THR	0	-0.026	-0.028	16.929	-0.100	-0.100	0.000	0.000	0.000	0.000
39	A	49	GLN	0	-0.106	-0.062	16.059	-0.061	-0.061	0.000	0.000	0.000	0.000
40	A	50	TRP	0	-0.066	-0.038	11.577	-0.215	-0.215	0.000	0.000	0.000	0.000
41	A	51	ILE	0	-0.001	0.020	13.657	-0.126	-0.126	0.000	0.000	0.000	0.000
42	A	52	GLY	0	-0.016	-0.019	15.687	0.079	0.079	0.000	0.000	0.000	0.000
43	A	53	PRO	0	0.054	0.037	15.281	-0.183	-0.183	0.000	0.000	0.000	0.000
44	A	54	ARG	1	0.969	0.970	12.218	1.833	1.833	0.000	0.000	0.000	0.000
45	A	55	GLY	0	-0.038	-0.019	16.418	0.105	0.105	0.000	0.000	0.000	0.000
46	A	56	PHE	0	0.016	0.020	19.280	0.091	0.091	0.000	0.000	0.000	0.000
47	A	57	THR	0	-0.054	-0.019	20.262	-0.080	-0.080	0.000	0.000	0.000	0.000
48	A	58	THR	0	0.041	0.029	20.187	0.054	0.054	0.000	0.000	0.000	0.000
49	A	59	ALA	0	-0.047	-0.023	22.778	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	60	LEU	0	0.027	0.007	22.367	0.015	0.015	0.000	0.000	0.000	0.000
51	A	61	LYS	1	0.890	0.950	26.278	0.393	0.393	0.000	0.000	0.000	0.000
52	A	62	ILE	0	0.011	0.004	28.361	0.031	0.031	0.000	0.000	0.000	0.000
53	A	63	PHE	0	-0.010	-0.006	20.363	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	64	GLU	-1	-0.914	-0.936	26.405	-0.313	-0.313	0.000	0.000	0.000	0.000
55	A	65	PRO	0	0.010	0.022	22.553	0.022	0.022	0.000	0.000	0.000	0.000
56	A	66	LYS	1	0.963	0.966	24.317	0.300	0.300	0.000	0.000	0.000	0.000
57	A	67	ASN	0	0.056	0.020	26.742	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	68	GLY	0	-0.018	-0.010	28.417	0.012	0.012	0.000	0.000	0.000	0.000
59	A	69	GLY	0	-0.085	-0.024	28.656	0.009	0.009	0.000	0.000	0.000	0.000
60	A	70	SER	0	0.022	0.007	28.326	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	71	TRP	0	-0.031	-0.012	23.061	-0.032	-0.032	0.000	0.000	0.000	0.000
62	A	72	GLN	0	-0.025	-0.030	26.700	0.025	0.025	0.000	0.000	0.000	0.000
63	A	73	TYR	0	-0.005	0.009	20.302	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	74	ILE	0	0.020	0.006	25.794	0.013	0.013	0.000	0.000	0.000	0.000
65	A	75	GLN	0	-0.019	-0.039	18.944	0.007	0.007	0.000	0.000	0.000	0.000
66	A	76	LYS	1	0.886	0.942	24.342	0.575	0.575	0.000	0.000	0.000	0.000
67	A	77	ASP	-1	-0.607	-0.767	23.856	-0.540	-0.540	0.000	0.000	0.000	0.000
68	A	78	PRO	0	-0.057	-0.014	22.782	0.018	0.018	0.000	0.000	0.000	0.000
69	A	79	GLU	-1	-1.071	-1.048	25.366	-0.406	-0.406	0.000	0.000	0.000	0.000
70	A	80	GLY	0	-0.050	-0.037	28.647	0.031	0.031	0.000	0.000	0.000	0.000
71	A	81	ASN	0	-0.105	-0.055	28.161	0.042	0.042	0.000	0.000	0.000	0.000
72	A	82	GLU	-1	-0.955	-0.988	27.913	-0.425	-0.425	0.000	0.000	0.000	0.000
73	A	83	TYR	0	-0.026	-0.008	24.782	0.012	0.012	0.000	0.000	0.000	0.000
74	A	84	ALA	0	0.001	0.004	25.990	-0.040	-0.040	0.000	0.000	0.000	0.000
75	A	85	PHE	0	0.019	0.007	23.005	0.009	0.009	0.000	0.000	0.000	0.000
76	A	86	HIS	0	-0.055	-0.049	26.086	0.005	0.005	0.000	0.000	0.000	0.000
77	A	87	GLY	0	0.054	0.037	25.925	0.003	0.003	0.000	0.000	0.000	0.000
78	A	88	VAL	0	-0.035	-0.021	26.931	0.004	0.004	0.000	0.000	0.000	0.000
79	A	89	ASN	0	0.000	-0.018	23.533	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	90	HIS	0	-0.043	-0.030	25.447	0.022	0.022	0.000	0.000	0.000	0.000
81	A	91	ASP	-1	-0.876	-0.934	23.854	-0.197	-0.197	0.000	0.000	0.000	0.000
82	A	92	VAL	0	-0.017	0.023	21.613	-0.043	-0.043	0.000	0.000	0.000	0.000
83	A	93	THR	0	-0.054	-0.042	21.825	0.036	0.036	0.000	0.000	0.000	0.000
84	A	94	GLU	-1	-0.932	-0.938	19.156	-0.370	-0.370	0.000	0.000	0.000	0.000
85	A	95	PRO	0	-0.009	-0.014	16.565	0.049	0.049	0.000	0.000	0.000	0.000
86	A	96	GLU	-1	-0.884	-0.966	16.669	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	97	ARG	1	0.844	0.880	17.106	0.169	0.169	0.000	0.000	0.000	0.000
88	A	98	ILE	0	0.017	0.017	17.229	0.000	0.000	0.000	0.000	0.000	0.000
89	A	99	ILE	0	-0.016	0.000	19.302	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	100	SER	0	0.031	0.023	21.985	0.003	0.003	0.000	0.000	0.000	0.000
91	A	101	THR	0	0.006	0.032	23.160	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	102	PHE	0	0.033	0.013	20.284	-0.031	-0.031	0.000	0.000	0.000	0.000
93	A	103	GLU	-1	-0.903	-0.952	24.430	-0.263	-0.263	0.000	0.000	0.000	0.000
94	A	104	PHE	0	0.029	0.020	25.063	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	105	GLU	-1	-0.858	-0.942	26.773	-0.332	-0.332	0.000	0.000	0.000	0.000
96	A	106	GLY	0	-0.026	-0.016	28.887	0.022	0.022	0.000	0.000	0.000	0.000
97	A	107	LEU	0	-0.035	-0.001	27.756	0.015	0.015	0.000	0.000	0.000	0.000
98	A	108	PRO	0	0.013	0.005	31.352	0.008	0.008	0.000	0.000	0.000	0.000
99	A	109	GLU	-1	-0.932	-0.965	34.342	-0.163	-0.163	0.000	0.000	0.000	0.000
100	A	110	LYS	1	0.876	0.930	32.703	0.255	0.255	0.000	0.000	0.000	0.000
101	A	111	GLY	0	0.039	0.011	33.636	0.014	0.014	0.000	0.000	0.000	0.000
102	A	112	HIS	1	0.782	0.881	29.300	0.228	0.228	0.000	0.000	0.000	0.000
103	A	113	VAL	0	-0.002	0.003	27.736	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	114	ILE	0	-0.007	0.009	21.890	0.025	0.025	0.000	0.000	0.000	0.000
105	A	115	LEU	0	-0.046	-0.021	23.461	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	116	ASP	-1	-0.806	-0.905	18.684	-0.543	-0.543	0.000	0.000	0.000	0.000
107	A	117	THR	0	-0.057	-0.039	18.328	0.040	0.040	0.000	0.000	0.000	0.000
108	A	118	ALA	0	0.006	0.013	14.556	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	119	ARG	1	0.903	0.947	14.246	0.083	0.083	0.000	0.000	0.000	0.000
110	A	120	PHE	0	0.005	0.002	12.127	-0.045	-0.045	0.000	0.000	0.000	0.000
111	A	121	GLU	-1	-0.937	-0.962	11.791	0.351	0.351	0.000	0.000	0.000	0.000
112	A	122	ALA	0	0.023	0.017	11.376	0.082	0.082	0.000	0.000	0.000	0.000
113	A	123	LEU	0	-0.033	-0.018	7.173	0.231	0.231	0.000	0.000	0.000	0.000
114	A	124	PRO	0	-0.032	-0.020	10.424	-0.262	-0.262	0.000	0.000	0.000	0.000
115	A	125	GLY	0	-0.006	-0.016	10.003	0.394	0.394	0.000	0.000	0.000	0.000
116	A	126	ASP	-1	-0.904	-0.951	10.000	-0.035	-0.035	0.000	0.000	0.000	0.000
117	A	127	ARG	1	0.759	0.892	2.565	-15.287	-13.760	1.514	-1.162	-1.878	0.015
118	A	128	THR	0	0.007	-0.030	7.034	-0.060	-0.060	0.000	0.000	0.000	0.000
119	A	129	LYS	1	0.945	0.981	6.714	-0.652	-0.652	0.000	0.000	0.000	0.000
120	A	130	LEU	0	-0.019	-0.005	7.411	-0.051	-0.051	0.000	0.000	0.000	0.000
121	A	131	THR	0	-0.047	-0.038	8.894	0.060	0.060	0.000	0.000	0.000	0.000
122	A	132	SER	0	0.004	0.004	11.606	0.027	0.027	0.000	0.000	0.000	0.000
123	A	133	HIS	0	-0.083	-0.065	13.700	0.050	0.050	0.000	0.000	0.000	0.000
124	A	134	SER	0	0.020	0.012	16.965	-0.031	-0.031	0.000	0.000	0.000	0.000
125	A	135	VAL	0	-0.010	-0.008	19.295	0.043	0.043	0.000	0.000	0.000	0.000
126	A	136	PHE	0	0.031	-0.002	20.361	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	137	GLN	0	0.052	0.031	25.251	0.031	0.031	0.000	0.000	0.000	0.000
128	A	138	THR	0	-0.003	-0.008	28.448	0.018	0.018	0.000	0.000	0.000	0.000
129	A	139	ILE	0	0.024	0.002	26.837	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	140	GLU	-1	-0.869	-0.928	26.701	-0.148	-0.148	0.000	0.000	0.000	0.000
131	A	141	ASP	-1	-0.844	-0.892	26.961	-0.248	-0.248	0.000	0.000	0.000	0.000
132	A	142	ARG	1	0.731	0.860	21.000	0.138	0.138	0.000	0.000	0.000	0.000
133	A	143	ASP	-1	-0.888	-0.962	22.842	-0.199	-0.199	0.000	0.000	0.000	0.000
134	A	144	GLY	0	0.026	0.003	24.166	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	145	MET	0	-0.032	-0.013	19.735	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	146	LEU	0	-0.012	-0.014	18.222	-0.057	-0.057	0.000	0.000	0.000	0.000
137	A	147	GLN	0	-0.034	-0.018	20.518	-0.031	-0.031	0.000	0.000	0.000	0.000
138	A	148	SER	0	-0.081	-0.024	21.928	0.009	0.009	0.000	0.000	0.000	0.000
139	A	149	GLY	0	0.020	0.016	19.098	-0.045	-0.045	0.000	0.000	0.000	0.000
140	A	150	MET	0	-0.015	-0.002	15.826	-0.101	-0.101	0.000	0.000	0.000	0.000
141	A	151	GLU	-1	-0.919	-0.981	12.955	-0.657	-0.657	0.000	0.000	0.000	0.000
142	A	152	GLU	-1	-0.925	-0.956	12.689	-1.081	-1.081	0.000	0.000	0.000	0.000
143	A	153	GLY	0	0.027	0.008	12.948	-0.216	-0.216	0.000	0.000	0.000	0.000
144	A	154	ILE	0	-0.051	-0.012	10.282	-0.204	-0.204	0.000	0.000	0.000	0.000
145	A	155	ASN	0	0.015	0.000	8.174	-1.028	-1.028	0.000	0.000	0.000	0.000
146	A	156	ASP	-1	-0.813	-0.894	8.636	-2.189	-2.189	0.000	0.000	0.000	0.000
147	A	157	SER	0	-0.081	-0.037	10.490	-0.321	-0.321	0.000	0.000	0.000	0.000
148	A	158	TYR	0	0.028	-0.017	5.897	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	159	GLU	-1	-0.903	-0.942	6.146	-4.295	-4.295	0.000	0.000	0.000	0.000
150	A	160	ARG	1	0.851	0.931	7.650	1.583	1.583	0.000	0.000	0.000	0.000
151	A	161	LEU	0	-0.030	-0.014	7.942	0.232	0.232	0.000	0.000	0.000	0.000
152	A	162	ASP	-1	-0.787	-0.868	3.529	-16.447	-15.554	0.007	-0.488	-0.411	-0.003
153	A	163	GLU	-1	-0.959	-0.989	6.119	-1.596	-1.596	0.000	0.000	0.000	0.000
154	A	164	LEU	0	-0.038	-0.015	9.381	0.503	0.503	0.000	0.000	0.000	0.000
155	A	165	LEU	0	0.032	0.004	6.444	0.510	0.510	0.000	0.000	0.000	0.000
156	A	166	GLU	-1	-0.847	-0.892	7.352	-2.390	-2.390	0.000	0.000	0.000	0.000
157	A	167	LYS	1	0.904	0.954	10.217	1.867	1.867	0.000	0.000	0.000	0.000
158	A	168	MET	0	-0.012	0.004	12.640	0.192	0.192	0.000	0.000	0.000	0.000
159	A	169	LYS	1	0.824	0.880	7.047	2.755	2.755	0.000	0.000	0.000	0.000
160	A	170	LYS	1	0.828	0.910	12.288	1.569	1.569	0.000	0.000	0.000	0.000
161	A	171	LEU	0	-0.040	-0.024	15.301	0.136	0.136	0.000	0.000	0.000	0.000
162	A	172	GLU	-1	-0.948	-0.946	15.585	-0.571	-0.571	0.000	0.000	0.000	0.000
163	A	173	HIS	1	0.903	0.959	14.506	0.605	0.605	0.000	0.000	0.000	0.000

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