FMO DATABASE

FMODB ID: R8NJ8

Calculation Name: 2XHZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XHZ

Chain ID: A

ChEMBL ID:

UniProt ID: P45395

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	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	173
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1603539.512753
FMO2-HF: Nuclear repulsion	1537689.77757
FMO2-HF: Total energy	-65849.735183
FMO2-MP2: Total energy	-66034.140365

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:ASP)

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

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.
-65.941	-61.764	0.67	-2.177	-2.67	0.011

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.869 / q_NPA : -0.934

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	GLN	0	0.008	-0.006	3.810	-15.789	-13.145	0.007	-1.259	-1.391	0.008
4	A	14	GLN	0	-0.018	0.000	2.564	-8.765	-7.724	0.663	-0.699	-1.006	0.002
5	A	15	ALA	0	0.071	0.031	4.049	-6.858	-6.366	0.000	-0.219	-0.273	0.001
6	A	16	GLY	0	-0.035	-0.019	5.867	-4.446	-4.446	0.000	0.000	0.000	0.000
7	A	17	LYS	1	0.903	0.934	7.772	-35.895	-35.895	0.000	0.000	0.000	0.000
8	A	18	GLU	-1	-0.916	-0.936	8.227	24.725	24.725	0.000	0.000	0.000	0.000
9	A	19	VAL	0	0.020	0.011	10.107	-2.238	-2.238	0.000	0.000	0.000	0.000
10	A	20	LEU	0	-0.009	-0.002	12.160	-1.787	-1.787	0.000	0.000	0.000	0.000
11	A	21	ALA	0	-0.063	-0.040	13.073	-1.604	-1.604	0.000	0.000	0.000	0.000
12	A	22	ILE	0	0.050	0.019	13.287	-1.353	-1.353	0.000	0.000	0.000	0.000
13	A	23	GLU	-1	-0.809	-0.892	16.162	15.738	15.738	0.000	0.000	0.000	0.000
14	A	24	ARG	1	0.891	0.939	17.010	-16.862	-16.862	0.000	0.000	0.000	0.000
15	A	25	GLU	-1	-0.844	-0.902	18.023	14.732	14.732	0.000	0.000	0.000	0.000
16	A	26	CYS	0	-0.040	-0.018	20.062	-0.714	-0.714	0.000	0.000	0.000	0.000
17	A	27	LEU	0	-0.011	-0.013	22.116	-0.596	-0.596	0.000	0.000	0.000	0.000
18	A	28	ALA	0	-0.030	-0.001	23.792	-0.528	-0.528	0.000	0.000	0.000	0.000
19	A	29	GLU	-1	-0.889	-0.940	25.155	10.592	10.592	0.000	0.000	0.000	0.000
20	A	30	LEU	0	-0.089	-0.050	27.269	-0.397	-0.397	0.000	0.000	0.000	0.000
21	A	31	ASP	-1	-0.915	-0.969	29.012	9.383	9.383	0.000	0.000	0.000	0.000
22	A	32	GLN	0	0.022	0.033	30.341	-0.494	-0.494	0.000	0.000	0.000	0.000
23	A	33	TYR	0	-0.058	-0.051	29.728	-0.376	-0.376	0.000	0.000	0.000	0.000
24	A	34	ILE	0	-0.065	0.011	31.986	-0.205	-0.205	0.000	0.000	0.000	0.000
25	A	35	ASN	0	0.029	-0.001	35.741	-0.312	-0.312	0.000	0.000	0.000	0.000
26	A	36	GLN	0	0.073	0.017	38.886	0.062	0.062	0.000	0.000	0.000	0.000
27	A	37	ASN	0	-0.023	-0.013	39.634	-0.261	-0.261	0.000	0.000	0.000	0.000
28	A	38	PHE	0	0.031	0.014	35.797	-0.044	-0.044	0.000	0.000	0.000	0.000
29	A	39	THR	0	0.013	0.012	39.635	0.032	0.032	0.000	0.000	0.000	0.000
30	A	40	LEU	0	0.015	0.011	42.901	-0.105	-0.105	0.000	0.000	0.000	0.000
31	A	41	ALA	0	-0.024	-0.018	40.838	-0.119	-0.119	0.000	0.000	0.000	0.000
32	A	42	CYS	0	-0.058	-0.046	40.712	0.005	0.005	0.000	0.000	0.000	0.000
33	A	43	GLU	-1	-0.902	-0.954	43.174	6.551	6.551	0.000	0.000	0.000	0.000
34	A	44	LYS	1	0.873	0.926	46.032	-6.784	-6.784	0.000	0.000	0.000	0.000
35	A	45	MET	0	-0.050	-0.017	40.093	-0.035	-0.035	0.000	0.000	0.000	0.000
36	A	46	PHE	0	-0.035	-0.004	45.673	-0.044	-0.044	0.000	0.000	0.000	0.000
37	A	47	TRP	0	-0.012	-0.001	47.373	-0.130	-0.130	0.000	0.000	0.000	0.000
38	A	48	CYS	0	-0.081	-0.002	47.886	-0.120	-0.120	0.000	0.000	0.000	0.000
39	A	49	LYS	1	0.966	0.977	49.897	-5.715	-5.715	0.000	0.000	0.000	0.000
40	A	50	GLY	0	-0.017	0.008	50.731	-0.059	-0.059	0.000	0.000	0.000	0.000
41	A	51	LYS	1	0.822	0.892	45.844	-6.628	-6.628	0.000	0.000	0.000	0.000
42	A	52	VAL	0	0.075	0.014	41.510	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	53	VAL	0	-0.004	0.020	42.332	0.199	0.199	0.000	0.000	0.000	0.000
44	A	54	VAL	0	0.012	0.024	36.045	0.051	0.051	0.000	0.000	0.000	0.000
45	A	55	MET	0	0.007	0.012	37.682	-0.025	-0.025	0.000	0.000	0.000	0.000
46	A	56	GLY	0	0.050	0.013	34.118	0.074	0.074	0.000	0.000	0.000	0.000
47	A	57	MET	0	0.004	0.011	32.690	-0.092	-0.092	0.000	0.000	0.000	0.000
48	A	58	GLY	0	0.010	0.002	29.015	0.279	0.279	0.000	0.000	0.000	0.000
49	A	59	ALA	0	0.028	0.013	25.237	-0.051	-0.051	0.000	0.000	0.000	0.000
50	A	60	SER	0	0.049	0.016	27.048	0.023	0.023	0.000	0.000	0.000	0.000
51	A	61	GLY	0	-0.009	0.006	29.883	-0.218	-0.218	0.000	0.000	0.000	0.000
52	A	62	HIS	0	0.045	0.014	26.349	-0.475	-0.475	0.000	0.000	0.000	0.000
53	A	63	ILE	0	0.011	0.017	25.213	-0.123	-0.123	0.000	0.000	0.000	0.000
54	A	64	GLY	0	0.036	-0.001	29.297	-0.228	-0.228	0.000	0.000	0.000	0.000
55	A	65	ARG	1	0.838	0.929	30.829	-10.475	-10.475	0.000	0.000	0.000	0.000
56	A	66	LYS	1	0.816	0.896	28.966	-10.783	-10.783	0.000	0.000	0.000	0.000
57	A	67	MET	0	-0.005	0.022	31.998	-0.117	-0.117	0.000	0.000	0.000	0.000
58	A	68	ALA	0	0.050	0.032	33.970	-0.197	-0.197	0.000	0.000	0.000	0.000
59	A	69	ALA	0	0.003	0.004	34.487	-0.225	-0.225	0.000	0.000	0.000	0.000
60	A	70	THR	0	-0.005	-0.012	33.481	-0.053	-0.053	0.000	0.000	0.000	0.000
61	A	71	PHE	0	0.001	0.009	35.866	-0.160	-0.160	0.000	0.000	0.000	0.000
62	A	72	ALA	0	0.019	0.018	39.059	-0.206	-0.206	0.000	0.000	0.000	0.000
63	A	73	SER	0	-0.080	-0.041	37.630	-0.149	-0.149	0.000	0.000	0.000	0.000
64	A	74	THR	0	-0.030	-0.026	38.077	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	75	GLY	0	-0.005	0.003	40.763	-0.139	-0.139	0.000	0.000	0.000	0.000
66	A	76	THR	0	-0.020	-0.005	41.814	-0.264	-0.264	0.000	0.000	0.000	0.000
67	A	77	PRO	0	-0.013	-0.005	42.597	0.178	0.178	0.000	0.000	0.000	0.000
68	A	78	SER	0	-0.007	-0.012	40.528	0.013	0.013	0.000	0.000	0.000	0.000
69	A	79	PHE	0	-0.025	-0.017	40.580	0.042	0.042	0.000	0.000	0.000	0.000
70	A	80	PHE	0	0.055	0.025	34.901	0.084	0.084	0.000	0.000	0.000	0.000
71	A	81	VAL	0	0.019	0.006	38.852	-0.121	-0.121	0.000	0.000	0.000	0.000
72	A	82	HIS	0	0.012	0.004	34.642	0.227	0.227	0.000	0.000	0.000	0.000
73	A	83	PRO	0	0.021	-0.006	36.907	-0.219	-0.219	0.000	0.000	0.000	0.000
74	A	84	GLY	0	0.013	0.005	38.793	-0.183	-0.183	0.000	0.000	0.000	0.000
75	A	85	GLU	-1	-0.942	-0.974	40.328	7.766	7.766	0.000	0.000	0.000	0.000
76	A	86	ALA	0	-0.014	-0.015	42.086	-0.200	-0.200	0.000	0.000	0.000	0.000
77	A	87	ALA	0	0.005	0.009	43.574	-0.164	-0.164	0.000	0.000	0.000	0.000
78	A	88	HIS	0	-0.020	-0.008	43.750	-0.268	-0.268	0.000	0.000	0.000	0.000
79	A	89	GLY	0	-0.027	-0.012	47.529	-0.148	-0.148	0.000	0.000	0.000	0.000
80	A	90	ASP	-1	-0.886	-0.945	48.440	6.363	6.363	0.000	0.000	0.000	0.000
81	A	91	LEU	0	-0.036	-0.037	44.922	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	92	GLY	0	0.030	0.028	48.133	-0.085	-0.085	0.000	0.000	0.000	0.000
83	A	93	MET	0	-0.071	-0.025	44.888	-0.082	-0.082	0.000	0.000	0.000	0.000
84	A	94	VAL	0	-0.051	-0.022	46.316	0.073	0.073	0.000	0.000	0.000	0.000
85	A	95	THR	0	-0.032	-0.037	49.141	-0.191	-0.191	0.000	0.000	0.000	0.000
86	A	96	PRO	0	0.064	0.007	51.203	0.086	0.086	0.000	0.000	0.000	0.000
87	A	97	GLN	0	-0.065	-0.017	52.721	-0.041	-0.041	0.000	0.000	0.000	0.000
88	A	98	ASP	-1	-0.763	-0.853	47.705	6.633	6.633	0.000	0.000	0.000	0.000
89	A	99	VAL	0	0.004	-0.009	44.069	-0.053	-0.053	0.000	0.000	0.000	0.000
90	A	100	VAL	0	0.017	0.021	42.462	0.134	0.134	0.000	0.000	0.000	0.000
91	A	101	ILE	0	-0.001	-0.009	37.451	0.020	0.020	0.000	0.000	0.000	0.000
92	A	102	ALA	0	0.013	0.009	38.408	0.164	0.164	0.000	0.000	0.000	0.000
93	A	103	ILE	0	-0.009	-0.009	31.834	0.122	0.122	0.000	0.000	0.000	0.000
94	A	104	SER	0	-0.006	-0.030	32.556	0.107	0.107	0.000	0.000	0.000	0.000
95	A	105	ASN	0	0.053	0.033	26.314	-0.400	-0.400	0.000	0.000	0.000	0.000
96	A	106	SER	0	0.006	-0.009	30.458	-0.060	-0.060	0.000	0.000	0.000	0.000
97	A	107	GLY	0	0.046	0.002	31.893	-0.169	-0.169	0.000	0.000	0.000	0.000
98	A	108	GLU	-1	-0.812	-0.919	34.832	7.970	7.970	0.000	0.000	0.000	0.000
99	A	109	SER	0	-0.050	0.001	33.887	0.000	0.000	0.000	0.000	0.000	0.000
100	A	110	SER	0	0.063	0.046	36.172	-0.178	-0.178	0.000	0.000	0.000	0.000
101	A	111	GLU	-1	-0.840	-0.945	35.890	8.728	8.728	0.000	0.000	0.000	0.000
102	A	112	ILE	0	0.009	-0.011	36.314	-0.181	-0.181	0.000	0.000	0.000	0.000
103	A	113	THR	0	0.009	-0.016	39.614	-0.216	-0.216	0.000	0.000	0.000	0.000
104	A	114	ALA	0	-0.031	-0.013	41.915	-0.203	-0.203	0.000	0.000	0.000	0.000
105	A	115	LEU	0	0.008	0.007	42.072	-0.172	-0.172	0.000	0.000	0.000	0.000
106	A	116	ILE	0	0.006	0.024	41.837	-0.148	-0.148	0.000	0.000	0.000	0.000
107	A	117	PRO	0	-0.007	-0.013	45.783	-0.146	-0.146	0.000	0.000	0.000	0.000
108	A	118	VAL	0	0.010	0.004	48.825	-0.138	-0.138	0.000	0.000	0.000	0.000
109	A	119	LEU	0	0.012	0.003	44.685	-0.078	-0.078	0.000	0.000	0.000	0.000
110	A	120	LYS	1	0.865	0.945	47.650	-6.728	-6.728	0.000	0.000	0.000	0.000
111	A	121	ARG	1	0.847	0.942	51.019	-6.017	-6.017	0.000	0.000	0.000	0.000
112	A	122	LEU	0	0.044	0.016	50.476	-0.105	-0.105	0.000	0.000	0.000	0.000
113	A	123	HIS	0	-0.077	-0.046	53.203	0.001	0.001	0.000	0.000	0.000	0.000
114	A	124	VAL	0	0.011	0.023	47.404	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	125	PRO	0	-0.049	-0.023	47.611	0.098	0.098	0.000	0.000	0.000	0.000
116	A	126	LEU	0	0.004	0.020	42.345	0.135	0.135	0.000	0.000	0.000	0.000
117	A	127	ILE	0	-0.006	-0.010	39.528	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	128	CYS	0	-0.019	0.001	38.477	0.105	0.105	0.000	0.000	0.000	0.000
119	A	129	ILE	0	0.014	0.020	32.720	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	130	THR	0	-0.004	-0.006	33.084	0.119	0.119	0.000	0.000	0.000	0.000
121	A	131	GLY	0	0.054	0.034	30.289	0.055	0.055	0.000	0.000	0.000	0.000
122	A	132	ARG	1	0.878	0.939	28.657	-10.156	-10.156	0.000	0.000	0.000	0.000
123	A	133	PRO	0	0.029	0.004	33.862	-0.154	-0.154	0.000	0.000	0.000	0.000
124	A	134	GLU	-1	-0.974	-0.992	36.463	8.242	8.242	0.000	0.000	0.000	0.000
125	A	135	SER	0	-0.001	0.014	36.183	-0.097	-0.097	0.000	0.000	0.000	0.000
126	A	136	SER	0	0.007	-0.004	38.226	-0.260	-0.260	0.000	0.000	0.000	0.000
127	A	137	MET	0	-0.014	-0.015	36.850	-0.116	-0.116	0.000	0.000	0.000	0.000
128	A	138	ALA	0	-0.023	-0.006	38.263	-0.143	-0.143	0.000	0.000	0.000	0.000
129	A	139	ARG	1	0.888	0.957	40.251	-7.617	-7.617	0.000	0.000	0.000	0.000
130	A	140	ALA	0	0.014	0.016	43.647	-0.164	-0.164	0.000	0.000	0.000	0.000
131	A	141	ALA	0	-0.026	-0.018	42.081	-0.150	-0.150	0.000	0.000	0.000	0.000
132	A	142	ASP	-1	-0.884	-0.942	44.154	6.535	6.535	0.000	0.000	0.000	0.000
133	A	143	VAL	0	-0.019	-0.021	41.555	-0.057	-0.057	0.000	0.000	0.000	0.000
134	A	144	HIS	0	0.020	0.016	35.871	0.274	0.274	0.000	0.000	0.000	0.000
135	A	145	LEU	0	-0.008	-0.009	35.146	-0.059	-0.059	0.000	0.000	0.000	0.000
136	A	146	CYS	0	-0.061	-0.012	32.588	0.210	0.210	0.000	0.000	0.000	0.000
137	A	147	VAL	0	0.049	0.005	29.124	0.057	0.057	0.000	0.000	0.000	0.000
138	A	148	LYS	1	0.919	0.959	28.201	-9.235	-9.235	0.000	0.000	0.000	0.000
139	A	149	VAL	0	0.000	0.010	23.333	0.056	0.056	0.000	0.000	0.000	0.000
140	A	150	ALA	0	0.000	-0.002	23.851	-0.100	-0.100	0.000	0.000	0.000	0.000
141	A	151	LYS	1	0.828	0.904	16.232	-16.076	-16.076	0.000	0.000	0.000	0.000
142	A	152	GLU	-1	-0.787	-0.893	18.964	14.410	14.410	0.000	0.000	0.000	0.000
143	A	153	ALA	0	0.020	0.016	14.671	0.529	0.529	0.000	0.000	0.000	0.000
144	A	154	CYS	0	-0.029	0.002	13.733	1.818	1.818	0.000	0.000	0.000	0.000
145	A	155	PRO	0	0.031	0.012	11.389	-1.170	-1.170	0.000	0.000	0.000	0.000
146	A	156	LEU	0	0.011	-0.002	14.374	-0.822	-0.822	0.000	0.000	0.000	0.000
147	A	157	GLY	0	-0.010	-0.004	17.486	-0.794	-0.794	0.000	0.000	0.000	0.000
148	A	158	LEU	0	-0.029	-0.020	16.639	-0.544	-0.544	0.000	0.000	0.000	0.000
149	A	159	ALA	0	-0.025	-0.016	18.399	-0.577	-0.577	0.000	0.000	0.000	0.000
150	A	160	PRO	0	-0.041	-0.009	19.168	0.478	0.478	0.000	0.000	0.000	0.000
151	A	161	THR	0	0.022	0.011	16.464	0.061	0.061	0.000	0.000	0.000	0.000
152	A	162	SER	0	0.060	0.006	19.372	-0.240	-0.240	0.000	0.000	0.000	0.000
153	A	163	SER	0	-0.033	-0.022	20.867	-0.564	-0.564	0.000	0.000	0.000	0.000
154	A	164	THR	0	-0.014	-0.013	22.205	-0.524	-0.524	0.000	0.000	0.000	0.000
155	A	165	THR	0	-0.023	-0.040	20.508	-0.654	-0.654	0.000	0.000	0.000	0.000
156	A	166	ALA	0	0.031	0.019	23.720	-0.346	-0.346	0.000	0.000	0.000	0.000
157	A	167	THR	0	-0.051	-0.033	26.176	-0.585	-0.585	0.000	0.000	0.000	0.000
158	A	168	LEU	0	-0.023	-0.013	24.625	-0.372	-0.372	0.000	0.000	0.000	0.000
159	A	169	VAL	0	0.031	0.018	25.604	-0.337	-0.337	0.000	0.000	0.000	0.000
160	A	170	MET	0	0.028	0.029	28.554	-0.441	-0.441	0.000	0.000	0.000	0.000
161	A	171	GLY	0	0.025	-0.004	31.356	-0.358	-0.358	0.000	0.000	0.000	0.000
162	A	172	ASP	-1	-0.819	-0.900	30.078	10.226	10.226	0.000	0.000	0.000	0.000
163	A	173	ALA	0	-0.020	-0.009	32.683	-0.264	-0.264	0.000	0.000	0.000	0.000
164	A	174	LEU	0	0.008	-0.002	34.289	-0.295	-0.295	0.000	0.000	0.000	0.000
165	A	175	ALA	0	-0.019	-0.007	35.829	-0.274	-0.274	0.000	0.000	0.000	0.000
166	A	176	VAL	0	0.006	-0.006	35.221	-0.261	-0.261	0.000	0.000	0.000	0.000
167	A	177	ALA	0	-0.004	0.013	37.943	-0.228	-0.228	0.000	0.000	0.000	0.000
168	A	178	LEU	0	0.013	0.001	39.803	-0.219	-0.219	0.000	0.000	0.000	0.000
169	A	179	LEU	0	-0.043	-0.008	39.711	-0.185	-0.185	0.000	0.000	0.000	0.000
170	A	180	LYS	1	0.919	0.943	37.866	-8.415	-8.415	0.000	0.000	0.000	0.000
171	A	181	ALA	0	-0.035	0.003	43.248	-0.146	-0.146	0.000	0.000	0.000	0.000
172	A	182	ARG	1	0.863	0.940	43.912	-7.309	-7.309	0.000	0.000	0.000	0.000
173	A	183	GLY	0	-0.009	0.003	44.843	-0.154	-0.154	0.000	0.000	0.000	0.000

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