FMO DATABASE

FMODB ID: 5JJ7Z

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	OptHSide
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	-1698975.56823
FMO2-HF: Nuclear repulsion	1633735.684683
FMO2-HF: Total energy	-65239.883547
FMO2-MP2: Total energy	-65432.534178

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.
-46.674	-43.916	20.907	-10.743	-12.921	-0.038

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 : -0.044 / q_NPA : -0.040

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	0.028	0.000	3.834	-1.873	-0.159	-0.016	-0.805	-0.894	0.004
4	A	14	ARG	1	0.897	0.956	6.217	-1.102	-1.102	0.000	0.000	0.000	0.000
5	A	15	ILE	0	0.063	0.033	8.906	-0.052	-0.052	0.000	0.000	0.000	0.000
6	A	16	THR	0	-0.051	-0.020	12.202	0.149	0.149	0.000	0.000	0.000	0.000
7	A	17	ALA	0	0.056	0.014	15.354	-0.042	-0.042	0.000	0.000	0.000	0.000
8	A	18	GLU	-1	-0.840	-0.901	18.606	0.166	0.166	0.000	0.000	0.000	0.000
9	A	19	PRO	0	0.036	0.025	21.419	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	20	GLY	0	0.010	-0.003	24.649	0.022	0.022	0.000	0.000	0.000	0.000
11	A	21	LYS	1	0.776	0.886	21.397	-0.119	-0.119	0.000	0.000	0.000	0.000
12	A	22	GLN	0	-0.048	-0.028	24.457	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	23	GLU	-1	-0.833	-0.901	20.701	0.035	0.035	0.000	0.000	0.000	0.000
14	A	24	ILE	0	0.008	0.000	15.461	0.017	0.017	0.000	0.000	0.000	0.000
15	A	25	ILE	0	-0.023	0.006	13.373	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	26	ILE	0	0.030	0.025	9.364	0.022	0.022	0.000	0.000	0.000	0.000
17	A	27	THR	0	-0.089	-0.042	8.233	0.271	0.271	0.000	0.000	0.000	0.000
18	A	28	ARG	1	0.827	0.871	2.676	8.819	10.265	2.096	-1.072	-2.469	-0.008
19	A	29	GLU	-1	-0.906	-0.931	2.936	7.984	9.923	0.347	-0.758	-1.528	0.006
20	A	30	PHE	0	0.023	0.005	3.012	-7.148	-5.024	0.532	-1.194	-1.462	-0.007
21	A	31	ASP	-1	-0.799	-0.867	1.752	-14.293	-18.513	12.482	-4.626	-3.636	-0.058
22	A	32	ALA	0	0.008	-0.005	4.442	-0.120	-0.069	-0.001	-0.017	-0.032	0.000
23	A	33	PRO	0	0.072	0.073	8.067	0.349	0.349	0.000	0.000	0.000	0.000
24	A	34	ARG	1	0.880	0.909	11.200	-0.400	-0.400	0.000	0.000	0.000	0.000
25	A	35	GLU	-1	-0.834	-0.932	12.431	-0.196	-0.196	0.000	0.000	0.000	0.000
26	A	36	LEU	0	-0.039	-0.016	12.009	-0.089	-0.089	0.000	0.000	0.000	0.000
27	A	37	VAL	0	-0.019	-0.012	9.000	-0.157	-0.157	0.000	0.000	0.000	0.000
28	A	38	PHE	0	0.037	0.014	11.801	-0.048	-0.048	0.000	0.000	0.000	0.000
29	A	39	LYS	1	0.938	0.983	15.268	0.666	0.666	0.000	0.000	0.000	0.000
30	A	40	ALA	0	-0.007	-0.005	12.806	0.029	0.029	0.000	0.000	0.000	0.000
31	A	41	PHE	0	0.013	-0.007	11.430	0.002	0.002	0.000	0.000	0.000	0.000
32	A	42	THR	0	-0.042	-0.028	16.463	0.093	0.093	0.000	0.000	0.000	0.000
33	A	43	ASP	-1	-0.855	-0.933	18.857	-0.593	-0.593	0.000	0.000	0.000	0.000
34	A	44	PRO	0	0.005	0.000	19.814	-0.083	-0.083	0.000	0.000	0.000	0.000
35	A	45	ASP	-1	-0.897	-0.949	21.441	-0.626	-0.626	0.000	0.000	0.000	0.000
36	A	46	LEU	0	-0.060	-0.027	16.115	-0.081	-0.081	0.000	0.000	0.000	0.000
37	A	47	TYR	0	0.032	0.017	16.654	-0.143	-0.143	0.000	0.000	0.000	0.000
38	A	48	THR	0	-0.014	-0.025	17.191	-0.102	-0.102	0.000	0.000	0.000	0.000
39	A	49	GLN	0	-0.112	-0.062	16.185	-0.080	-0.080	0.000	0.000	0.000	0.000
40	A	50	TRP	0	-0.053	-0.031	11.773	-0.211	-0.211	0.000	0.000	0.000	0.000
41	A	51	ILE	0	0.002	0.028	13.630	-0.118	-0.118	0.000	0.000	0.000	0.000
42	A	52	GLY	0	0.005	0.009	15.672	0.058	0.058	0.000	0.000	0.000	0.000
43	A	53	PRO	0	0.034	0.019	15.244	-0.184	-0.184	0.000	0.000	0.000	0.000
44	A	54	ARG	1	0.802	0.867	10.671	2.260	2.260	0.000	0.000	0.000	0.000
45	A	55	GLY	0	-0.041	-0.020	16.420	0.109	0.109	0.000	0.000	0.000	0.000
46	A	56	PHE	0	0.013	0.011	19.222	0.096	0.096	0.000	0.000	0.000	0.000
47	A	57	THR	0	-0.061	-0.018	20.219	-0.074	-0.074	0.000	0.000	0.000	0.000
48	A	58	THR	0	0.027	0.025	20.132	0.056	0.056	0.000	0.000	0.000	0.000
49	A	59	ALA	0	-0.025	-0.009	22.753	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	60	LEU	0	0.017	0.002	22.389	0.018	0.018	0.000	0.000	0.000	0.000
51	A	61	LYS	1	0.884	0.947	26.394	0.359	0.359	0.000	0.000	0.000	0.000
52	A	62	ILE	0	0.006	-0.003	28.364	0.029	0.029	0.000	0.000	0.000	0.000
53	A	63	PHE	0	-0.013	-0.005	20.454	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	64	GLU	-1	-0.863	-0.910	26.569	-0.253	-0.253	0.000	0.000	0.000	0.000
55	A	65	PRO	0	-0.003	0.020	22.860	0.022	0.022	0.000	0.000	0.000	0.000
56	A	66	LYS	1	0.886	0.920	24.556	0.251	0.251	0.000	0.000	0.000	0.000
57	A	67	ASN	0	0.027	0.005	26.878	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	68	GLY	0	-0.007	0.001	28.343	0.007	0.007	0.000	0.000	0.000	0.000
59	A	69	GLY	0	-0.065	-0.017	28.680	0.004	0.004	0.000	0.000	0.000	0.000
60	A	70	SER	0	0.020	0.017	28.360	0.002	0.002	0.000	0.000	0.000	0.000
61	A	71	TRP	0	-0.027	-0.009	23.030	-0.032	-0.032	0.000	0.000	0.000	0.000
62	A	72	GLN	0	-0.028	-0.034	26.699	0.024	0.024	0.000	0.000	0.000	0.000
63	A	73	TYR	0	0.002	0.006	20.342	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	74	ILE	0	0.004	-0.002	25.791	0.014	0.014	0.000	0.000	0.000	0.000
65	A	75	GLN	0	-0.013	-0.033	19.022	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	76	LYS	1	0.871	0.944	24.326	0.525	0.525	0.000	0.000	0.000	0.000
67	A	77	ASP	-1	-0.642	-0.794	23.823	-0.522	-0.522	0.000	0.000	0.000	0.000
68	A	78	PRO	0	-0.025	-0.006	22.688	0.021	0.021	0.000	0.000	0.000	0.000
69	A	79	GLU	-1	-1.067	-1.039	25.369	-0.384	-0.384	0.000	0.000	0.000	0.000
70	A	80	GLY	0	-0.029	-0.022	28.637	0.029	0.029	0.000	0.000	0.000	0.000
71	A	81	ASN	0	-0.110	-0.044	28.331	0.042	0.042	0.000	0.000	0.000	0.000
72	A	82	GLU	-1	-0.902	-0.975	27.881	-0.421	-0.421	0.000	0.000	0.000	0.000
73	A	83	TYR	0	-0.079	-0.042	24.780	0.022	0.022	0.000	0.000	0.000	0.000
74	A	84	ALA	0	-0.004	0.004	25.978	-0.036	-0.036	0.000	0.000	0.000	0.000
75	A	85	PHE	0	0.029	0.013	22.837	0.011	0.011	0.000	0.000	0.000	0.000
76	A	86	HIS	0	-0.057	-0.059	26.093	0.006	0.006	0.000	0.000	0.000	0.000
77	A	87	GLY	0	0.053	0.038	25.950	0.006	0.006	0.000	0.000	0.000	0.000
78	A	88	VAL	0	-0.038	-0.020	26.959	0.001	0.001	0.000	0.000	0.000	0.000
79	A	89	ASN	0	-0.003	-0.018	23.559	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	90	HIS	0	-0.028	-0.024	25.351	0.014	0.014	0.000	0.000	0.000	0.000
81	A	91	ASP	-1	-0.832	-0.927	23.567	-0.093	-0.093	0.000	0.000	0.000	0.000
82	A	92	VAL	0	-0.020	0.016	21.501	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	93	THR	0	-0.039	-0.026	21.774	0.028	0.028	0.000	0.000	0.000	0.000
84	A	94	GLU	-1	-0.935	-0.939	19.484	-0.219	-0.219	0.000	0.000	0.000	0.000
85	A	95	PRO	0	0.006	-0.007	16.550	0.040	0.040	0.000	0.000	0.000	0.000
86	A	96	GLU	-1	-0.784	-0.878	16.668	0.182	0.182	0.000	0.000	0.000	0.000
87	A	97	ARG	1	0.832	0.892	17.085	0.070	0.070	0.000	0.000	0.000	0.000
88	A	98	ILE	0	0.023	0.016	17.383	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	99	ILE	0	-0.022	0.000	19.214	0.004	0.004	0.000	0.000	0.000	0.000
90	A	100	SER	0	0.024	0.022	21.892	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	101	THR	0	0.000	0.020	23.035	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	102	PHE	0	0.028	0.010	20.229	-0.034	-0.034	0.000	0.000	0.000	0.000
93	A	103	GLU	-1	-0.867	-0.940	24.422	-0.214	-0.214	0.000	0.000	0.000	0.000
94	A	104	PHE	0	0.028	0.018	25.024	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	105	GLU	-1	-0.844	-0.930	26.784	-0.297	-0.297	0.000	0.000	0.000	0.000
96	A	106	GLY	0	-0.016	-0.011	28.890	0.019	0.019	0.000	0.000	0.000	0.000
97	A	107	LEU	0	-0.033	0.003	27.915	0.012	0.012	0.000	0.000	0.000	0.000
98	A	108	PRO	0	0.018	0.007	31.359	0.007	0.007	0.000	0.000	0.000	0.000
99	A	109	GLU	-1	-0.894	-0.927	34.355	-0.138	-0.138	0.000	0.000	0.000	0.000
100	A	110	LYS	1	0.841	0.915	32.220	0.229	0.229	0.000	0.000	0.000	0.000
101	A	111	GLY	0	0.034	0.011	33.594	0.013	0.013	0.000	0.000	0.000	0.000
102	A	112	HIS	1	0.753	0.847	29.278	0.188	0.188	0.000	0.000	0.000	0.000
103	A	113	VAL	0	-0.016	-0.002	27.538	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	114	ILE	0	-0.010	0.007	21.629	0.023	0.023	0.000	0.000	0.000	0.000
105	A	115	LEU	0	-0.042	-0.021	23.373	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	116	ASP	-1	-0.798	-0.890	18.592	-0.415	-0.415	0.000	0.000	0.000	0.000
107	A	117	THR	0	-0.050	-0.037	18.125	0.034	0.034	0.000	0.000	0.000	0.000
108	A	118	ALA	0	0.009	0.015	14.501	0.001	0.001	0.000	0.000	0.000	0.000
109	A	119	ARG	1	0.761	0.855	14.172	-0.196	-0.196	0.000	0.000	0.000	0.000
110	A	120	PHE	0	0.012	-0.006	11.972	0.017	0.017	0.000	0.000	0.000	0.000
111	A	121	GLU	-1	-0.880	-0.922	11.810	0.513	0.513	0.000	0.000	0.000	0.000
112	A	122	ALA	0	0.036	0.020	11.098	0.185	0.185	0.000	0.000	0.000	0.000
113	A	123	LEU	0	-0.022	-0.007	6.671	0.197	0.197	0.000	0.000	0.000	0.000
114	A	124	PRO	0	-0.034	-0.026	10.384	-0.305	-0.305	0.000	0.000	0.000	0.000
115	A	125	GLY	0	-0.013	-0.015	9.888	0.408	0.408	0.000	0.000	0.000	0.000
116	A	126	ASP	-1	-0.920	-0.952	9.900	0.138	0.138	0.000	0.000	0.000	0.000
117	A	127	ARG	1	0.753	0.864	2.016	-18.276	-19.253	5.462	-1.917	-2.567	0.027
118	A	128	THR	0	0.015	-0.015	6.953	-0.186	-0.186	0.000	0.000	0.000	0.000
119	A	129	LYS	1	0.936	0.970	6.544	-1.078	-1.078	0.000	0.000	0.000	0.000
120	A	130	LEU	0	-0.016	-0.004	7.380	-0.230	-0.230	0.000	0.000	0.000	0.000
121	A	131	THR	0	-0.035	-0.034	8.820	0.085	0.085	0.000	0.000	0.000	0.000
122	A	132	SER	0	0.005	0.003	11.464	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	133	HIS	0	-0.084	-0.056	13.588	0.051	0.051	0.000	0.000	0.000	0.000
124	A	134	SER	0	0.026	-0.003	16.854	-0.033	-0.033	0.000	0.000	0.000	0.000
125	A	135	VAL	0	-0.011	-0.008	19.160	0.038	0.038	0.000	0.000	0.000	0.000
126	A	136	PHE	0	0.032	-0.002	20.111	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	137	GLN	0	0.032	0.024	25.106	0.035	0.035	0.000	0.000	0.000	0.000
128	A	138	THR	0	-0.035	-0.037	28.287	0.016	0.016	0.000	0.000	0.000	0.000
129	A	139	ILE	0	0.022	0.000	26.695	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	140	GLU	-1	-0.805	-0.894	26.548	-0.114	-0.114	0.000	0.000	0.000	0.000
131	A	141	ASP	-1	-0.850	-0.881	26.645	-0.208	-0.208	0.000	0.000	0.000	0.000
132	A	142	ARG	1	0.703	0.838	20.784	0.074	0.074	0.000	0.000	0.000	0.000
133	A	143	ASP	-1	-0.860	-0.939	22.676	-0.148	-0.148	0.000	0.000	0.000	0.000
134	A	144	GLY	0	0.012	0.004	23.999	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	145	MET	0	-0.008	0.001	19.613	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	146	LEU	0	-0.018	-0.015	18.070	-0.058	-0.058	0.000	0.000	0.000	0.000
137	A	147	GLN	0	-0.033	-0.023	20.522	-0.037	-0.037	0.000	0.000	0.000	0.000
138	A	148	SER	0	-0.083	-0.029	21.915	0.003	0.003	0.000	0.000	0.000	0.000
139	A	149	GLY	0	0.026	0.019	19.110	-0.046	-0.046	0.000	0.000	0.000	0.000
140	A	150	MET	0	-0.010	0.000	15.684	-0.103	-0.103	0.000	0.000	0.000	0.000
141	A	151	GLU	-1	-0.908	-0.972	13.116	-0.582	-0.582	0.000	0.000	0.000	0.000
142	A	152	GLU	-1	-0.925	-0.953	12.683	-1.042	-1.042	0.000	0.000	0.000	0.000
143	A	153	GLY	0	0.033	0.010	12.956	-0.221	-0.221	0.000	0.000	0.000	0.000
144	A	154	ILE	0	-0.036	-0.012	10.523	-0.210	-0.210	0.000	0.000	0.000	0.000
145	A	155	ASN	0	0.021	0.002	8.062	-1.054	-1.054	0.000	0.000	0.000	0.000
146	A	156	ASP	-1	-0.772	-0.865	8.598	-2.151	-2.151	0.000	0.000	0.000	0.000
147	A	157	SER	0	-0.080	-0.036	10.444	-0.308	-0.308	0.000	0.000	0.000	0.000
148	A	158	TYR	0	0.040	-0.012	5.958	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	159	GLU	-1	-0.851	-0.908	6.379	-4.055	-4.055	0.000	0.000	0.000	0.000
150	A	160	ARG	1	0.824	0.902	7.592	1.508	1.508	0.000	0.000	0.000	0.000
151	A	161	LEU	0	-0.033	-0.016	8.317	0.199	0.199	0.000	0.000	0.000	0.000
152	A	162	ASP	-1	-0.791	-0.861	3.630	-15.613	-14.932	0.005	-0.354	-0.333	-0.002
153	A	163	GLU	-1	-0.885	-0.932	6.297	-1.706	-1.706	0.000	0.000	0.000	0.000
154	A	164	LEU	0	-0.039	-0.018	9.478	0.476	0.476	0.000	0.000	0.000	0.000
155	A	165	LEU	0	0.047	0.012	6.925	0.452	0.452	0.000	0.000	0.000	0.000
156	A	166	GLU	-1	-0.833	-0.892	7.872	-2.109	-2.109	0.000	0.000	0.000	0.000
157	A	167	LYS	1	0.909	0.964	10.354	2.027	2.027	0.000	0.000	0.000	0.000
158	A	168	MET	0	-0.011	0.008	12.790	0.177	0.177	0.000	0.000	0.000	0.000
159	A	169	LYS	1	0.845	0.899	7.190	2.710	2.710	0.000	0.000	0.000	0.000
160	A	170	LYS	1	0.767	0.871	11.706	1.789	1.789	0.000	0.000	0.000	0.000
161	A	171	LEU	0	-0.043	-0.021	15.444	0.135	0.135	0.000	0.000	0.000	0.000
162	A	172	GLU	-1	-0.947	-0.954	15.797	-0.515	-0.515	0.000	0.000	0.000	0.000
163	A	173	HIS	1	0.917	0.967	14.462	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)