FMO DATABASE

FMODB ID: ZVRQN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1603113.436731
FMO2-HF: Nuclear repulsion	1537264.860813
FMO2-HF: Total energy	-65848.575918
FMO2-MP2: Total energy	-66033.033144

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.
-63.395	-58.988	0.83	-2.407	-2.831	0.014

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 : -0.856 / q_NPA : -0.921

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	-0.026	-0.022	3.810	-14.443	-11.534	0.010	-1.450	-1.469	0.010
4	A	14	GLN	0	0.004	0.010	2.555	-9.561	-8.531	0.820	-0.738	-1.113	0.003
5	A	15	ALA	0	0.047	0.019	4.045	-6.950	-6.482	0.000	-0.219	-0.249	0.001
6	A	16	GLY	0	-0.031	-0.017	5.855	-4.440	-4.440	0.000	0.000	0.000	0.000
7	A	17	LYS	1	0.941	0.952	7.941	-33.007	-33.007	0.000	0.000	0.000	0.000
8	A	18	GLU	-1	-0.912	-0.933	8.451	23.949	23.949	0.000	0.000	0.000	0.000
9	A	19	VAL	0	0.024	0.011	10.104	-2.252	-2.252	0.000	0.000	0.000	0.000
10	A	20	LEU	0	-0.021	-0.005	12.158	-1.719	-1.719	0.000	0.000	0.000	0.000
11	A	21	ALA	0	-0.050	-0.035	13.075	-1.527	-1.527	0.000	0.000	0.000	0.000
12	A	22	ILE	0	0.033	0.009	13.269	-1.325	-1.325	0.000	0.000	0.000	0.000
13	A	23	GLU	-1	-0.827	-0.913	16.156	15.575	15.575	0.000	0.000	0.000	0.000
14	A	24	ARG	1	0.889	0.937	17.046	-16.658	-16.658	0.000	0.000	0.000	0.000
15	A	25	GLU	-1	-0.973	-0.975	18.731	14.029	14.029	0.000	0.000	0.000	0.000
16	A	26	CYS	0	-0.049	-0.023	20.036	-0.711	-0.711	0.000	0.000	0.000	0.000
17	A	27	LEU	0	-0.023	-0.017	22.389	-0.596	-0.596	0.000	0.000	0.000	0.000
18	A	28	ALA	0	-0.030	-0.001	23.792	-0.529	-0.529	0.000	0.000	0.000	0.000
19	A	29	GLU	-1	-0.891	-0.939	24.860	10.790	10.790	0.000	0.000	0.000	0.000
20	A	30	LEU	0	-0.086	-0.052	27.256	-0.414	-0.414	0.000	0.000	0.000	0.000
21	A	31	ASP	-1	-0.902	-0.965	29.008	9.253	9.253	0.000	0.000	0.000	0.000
22	A	32	GLN	0	0.008	0.014	31.078	-0.120	-0.120	0.000	0.000	0.000	0.000
23	A	33	TYR	0	-0.036	-0.026	29.601	-0.478	-0.478	0.000	0.000	0.000	0.000
24	A	34	ILE	0	-0.065	0.014	32.315	-0.204	-0.204	0.000	0.000	0.000	0.000
25	A	35	ASN	0	0.056	0.015	35.737	-0.215	-0.215	0.000	0.000	0.000	0.000
26	A	36	GLN	0	0.074	0.006	38.882	0.084	0.084	0.000	0.000	0.000	0.000
27	A	37	ASN	0	-0.021	0.000	39.558	-0.281	-0.281	0.000	0.000	0.000	0.000
28	A	38	PHE	0	0.037	0.011	35.810	-0.054	-0.054	0.000	0.000	0.000	0.000
29	A	39	THR	0	0.016	0.010	39.629	0.019	0.019	0.000	0.000	0.000	0.000
30	A	40	LEU	0	0.016	0.006	42.896	-0.114	-0.114	0.000	0.000	0.000	0.000
31	A	41	ALA	0	-0.014	-0.015	40.858	-0.120	-0.120	0.000	0.000	0.000	0.000
32	A	42	CYS	0	-0.063	-0.039	40.630	0.001	0.001	0.000	0.000	0.000	0.000
33	A	43	GLU	-1	-0.934	-0.961	43.169	6.479	6.479	0.000	0.000	0.000	0.000
34	A	44	LYS	1	0.919	0.947	45.871	-6.712	-6.712	0.000	0.000	0.000	0.000
35	A	45	MET	0	-0.044	-0.010	40.444	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	46	PHE	0	-0.034	-0.004	45.666	-0.046	-0.046	0.000	0.000	0.000	0.000
37	A	47	TRP	0	-0.003	0.001	47.368	-0.111	-0.111	0.000	0.000	0.000	0.000
38	A	48	CYS	0	-0.083	-0.001	47.922	-0.122	-0.122	0.000	0.000	0.000	0.000
39	A	49	LYS	1	0.959	0.967	49.894	-5.696	-5.696	0.000	0.000	0.000	0.000
40	A	50	GLY	0	-0.026	0.004	50.731	-0.062	-0.062	0.000	0.000	0.000	0.000
41	A	51	LYS	1	0.875	0.918	45.821	-6.676	-6.676	0.000	0.000	0.000	0.000
42	A	52	VAL	0	0.049	0.007	41.308	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	53	VAL	0	-0.013	0.000	42.294	0.194	0.194	0.000	0.000	0.000	0.000
44	A	54	VAL	0	0.012	0.020	36.165	0.048	0.048	0.000	0.000	0.000	0.000
45	A	55	MET	0	0.002	0.013	37.449	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	56	GLY	0	0.043	0.012	33.905	0.073	0.073	0.000	0.000	0.000	0.000
47	A	57	MET	0	0.016	0.014	32.500	-0.092	-0.092	0.000	0.000	0.000	0.000
48	A	58	GLY	0	0.014	0.003	28.796	0.275	0.275	0.000	0.000	0.000	0.000
49	A	59	ALA	0	0.034	0.014	25.003	-0.042	-0.042	0.000	0.000	0.000	0.000
50	A	60	SER	0	0.045	0.015	26.827	0.022	0.022	0.000	0.000	0.000	0.000
51	A	61	GLY	0	0.004	0.011	29.673	-0.212	-0.212	0.000	0.000	0.000	0.000
52	A	62	HIS	0	-0.006	-0.007	26.320	-0.369	-0.369	0.000	0.000	0.000	0.000
53	A	63	ILE	0	0.013	0.014	25.353	-0.120	-0.120	0.000	0.000	0.000	0.000
54	A	64	GLY	0	0.039	-0.003	29.297	-0.225	-0.225	0.000	0.000	0.000	0.000
55	A	65	ARG	1	0.917	0.967	32.186	-10.194	-10.194	0.000	0.000	0.000	0.000
56	A	66	LYS	1	0.822	0.900	29.105	-10.652	-10.652	0.000	0.000	0.000	0.000
57	A	67	MET	0	0.006	0.014	31.998	-0.130	-0.130	0.000	0.000	0.000	0.000
58	A	68	ALA	0	0.051	0.030	33.970	-0.194	-0.194	0.000	0.000	0.000	0.000
59	A	69	ALA	0	-0.005	0.003	34.494	-0.216	-0.216	0.000	0.000	0.000	0.000
60	A	70	THR	0	0.008	0.011	33.420	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	71	PHE	0	0.015	0.036	35.866	-0.155	-0.155	0.000	0.000	0.000	0.000
62	A	72	ALA	0	0.018	0.017	39.059	-0.200	-0.200	0.000	0.000	0.000	0.000
63	A	73	SER	0	-0.090	-0.041	37.578	-0.153	-0.153	0.000	0.000	0.000	0.000
64	A	74	THR	0	-0.029	-0.035	38.153	0.009	0.009	0.000	0.000	0.000	0.000
65	A	75	GLY	0	-0.005	-0.001	40.763	-0.135	-0.135	0.000	0.000	0.000	0.000
66	A	76	THR	0	-0.022	-0.013	41.817	-0.260	-0.260	0.000	0.000	0.000	0.000
67	A	77	PRO	0	-0.005	-0.007	42.597	0.186	0.186	0.000	0.000	0.000	0.000
68	A	78	SER	0	0.022	0.008	40.392	0.001	0.001	0.000	0.000	0.000	0.000
69	A	79	PHE	0	-0.029	-0.011	40.580	0.047	0.047	0.000	0.000	0.000	0.000
70	A	80	PHE	0	0.017	0.014	34.667	0.063	0.063	0.000	0.000	0.000	0.000
71	A	81	VAL	0	0.037	0.011	38.784	-0.122	-0.122	0.000	0.000	0.000	0.000
72	A	82	HIS	0	-0.003	0.003	34.055	0.215	0.215	0.000	0.000	0.000	0.000
73	A	83	PRO	0	0.022	-0.007	36.640	-0.221	-0.221	0.000	0.000	0.000	0.000
74	A	84	GLY	0	0.006	-0.002	38.563	-0.178	-0.178	0.000	0.000	0.000	0.000
75	A	85	GLU	-1	-0.944	-0.971	40.176	7.697	7.697	0.000	0.000	0.000	0.000
76	A	86	ALA	0	-0.018	-0.017	41.984	-0.196	-0.196	0.000	0.000	0.000	0.000
77	A	87	ALA	0	0.000	0.008	43.373	-0.162	-0.162	0.000	0.000	0.000	0.000
78	A	88	HIS	0	-0.014	-0.006	44.086	-0.268	-0.268	0.000	0.000	0.000	0.000
79	A	89	GLY	0	-0.024	-0.011	47.375	-0.145	-0.145	0.000	0.000	0.000	0.000
80	A	90	ASP	-1	-0.889	-0.945	48.225	6.300	6.300	0.000	0.000	0.000	0.000
81	A	91	LEU	0	-0.039	-0.041	44.726	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	92	GLY	0	0.030	0.028	47.910	-0.081	-0.081	0.000	0.000	0.000	0.000
83	A	93	MET	0	-0.080	-0.028	44.553	-0.077	-0.077	0.000	0.000	0.000	0.000
84	A	94	VAL	0	-0.038	-0.014	46.153	0.071	0.071	0.000	0.000	0.000	0.000
85	A	95	THR	0	-0.048	-0.042	48.960	-0.191	-0.191	0.000	0.000	0.000	0.000
86	A	96	PRO	0	0.055	0.003	51.152	0.087	0.087	0.000	0.000	0.000	0.000
87	A	97	GLN	0	-0.059	-0.016	52.591	-0.035	-0.035	0.000	0.000	0.000	0.000
88	A	98	ASP	-1	-0.757	-0.851	47.647	6.665	6.665	0.000	0.000	0.000	0.000
89	A	99	VAL	0	-0.003	-0.016	44.044	-0.057	-0.057	0.000	0.000	0.000	0.000
90	A	100	VAL	0	0.013	0.022	42.284	0.134	0.134	0.000	0.000	0.000	0.000
91	A	101	ILE	0	0.003	-0.012	37.309	0.022	0.022	0.000	0.000	0.000	0.000
92	A	102	ALA	0	0.014	0.002	38.235	0.156	0.156	0.000	0.000	0.000	0.000
93	A	103	ILE	0	-0.010	-0.005	31.677	0.107	0.107	0.000	0.000	0.000	0.000
94	A	104	SER	0	-0.013	-0.036	32.362	0.089	0.089	0.000	0.000	0.000	0.000
95	A	105	ASN	0	0.085	0.041	26.753	-0.320	-0.320	0.000	0.000	0.000	0.000
96	A	106	SER	0	-0.027	-0.026	30.337	-0.071	-0.071	0.000	0.000	0.000	0.000
97	A	107	GLY	0	0.030	0.000	31.740	-0.165	-0.165	0.000	0.000	0.000	0.000
98	A	108	GLU	-1	-0.777	-0.914	34.673	7.890	7.890	0.000	0.000	0.000	0.000
99	A	109	SER	0	-0.067	-0.007	33.697	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	110	SER	0	0.069	0.043	35.994	-0.177	-0.177	0.000	0.000	0.000	0.000
101	A	111	GLU	-1	-0.862	-0.954	36.008	8.649	8.649	0.000	0.000	0.000	0.000
102	A	112	ILE	0	0.014	-0.003	36.139	-0.173	-0.173	0.000	0.000	0.000	0.000
103	A	113	THR	0	0.015	-0.013	39.460	-0.218	-0.218	0.000	0.000	0.000	0.000
104	A	114	ALA	0	-0.017	-0.013	41.735	-0.202	-0.202	0.000	0.000	0.000	0.000
105	A	115	LEU	0	0.013	0.008	41.994	-0.173	-0.173	0.000	0.000	0.000	0.000
106	A	116	ILE	0	-0.007	0.025	41.915	-0.146	-0.146	0.000	0.000	0.000	0.000
107	A	117	PRO	0	-0.017	-0.018	45.597	-0.151	-0.151	0.000	0.000	0.000	0.000
108	A	118	VAL	0	0.032	0.013	48.536	-0.135	-0.135	0.000	0.000	0.000	0.000
109	A	119	LEU	0	0.009	0.000	44.341	-0.079	-0.079	0.000	0.000	0.000	0.000
110	A	120	LYS	1	0.911	0.973	47.745	-6.637	-6.637	0.000	0.000	0.000	0.000
111	A	121	ARG	1	0.829	0.930	50.836	-5.997	-5.997	0.000	0.000	0.000	0.000
112	A	122	LEU	0	0.045	0.020	50.249	-0.102	-0.102	0.000	0.000	0.000	0.000
113	A	123	HIS	0	-0.084	-0.045	53.230	0.010	0.010	0.000	0.000	0.000	0.000
114	A	124	VAL	0	0.015	0.018	47.670	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	125	PRO	0	-0.048	-0.018	47.526	0.092	0.092	0.000	0.000	0.000	0.000
116	A	126	LEU	0	0.016	0.023	42.535	0.149	0.149	0.000	0.000	0.000	0.000
117	A	127	ILE	0	-0.005	-0.006	39.444	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	128	CYS	0	-0.055	-0.002	38.425	0.066	0.066	0.000	0.000	0.000	0.000
119	A	129	ILE	0	0.012	0.018	32.597	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	130	THR	0	-0.013	0.020	33.119	0.235	0.235	0.000	0.000	0.000	0.000
121	A	131	GLY	0	0.065	0.029	30.270	0.059	0.059	0.000	0.000	0.000	0.000
122	A	132	ARG	1	0.881	0.924	29.117	-9.896	-9.896	0.000	0.000	0.000	0.000
123	A	133	PRO	0	0.052	0.033	33.815	-0.148	-0.148	0.000	0.000	0.000	0.000
124	A	134	GLU	-1	-0.965	-0.984	36.990	8.040	8.040	0.000	0.000	0.000	0.000
125	A	135	SER	0	-0.033	-0.015	36.076	-0.073	-0.073	0.000	0.000	0.000	0.000
126	A	136	SER	0	0.019	0.007	38.172	-0.255	-0.255	0.000	0.000	0.000	0.000
127	A	137	MET	0	-0.033	-0.038	37.281	-0.084	-0.084	0.000	0.000	0.000	0.000
128	A	138	ALA	0	-0.005	-0.005	38.258	-0.130	-0.130	0.000	0.000	0.000	0.000
129	A	139	ARG	1	0.886	0.959	40.235	-7.523	-7.523	0.000	0.000	0.000	0.000
130	A	140	ALA	0	-0.052	-0.023	43.630	-0.180	-0.180	0.000	0.000	0.000	0.000
131	A	141	ALA	0	0.013	-0.004	42.061	-0.135	-0.135	0.000	0.000	0.000	0.000
132	A	142	ASP	-1	-0.912	-0.941	44.139	6.554	6.554	0.000	0.000	0.000	0.000
133	A	143	VAL	0	-0.040	-0.029	41.380	-0.047	-0.047	0.000	0.000	0.000	0.000
134	A	144	HIS	0	0.025	0.023	35.532	0.239	0.239	0.000	0.000	0.000	0.000
135	A	145	LEU	0	-0.021	-0.020	35.563	-0.053	-0.053	0.000	0.000	0.000	0.000
136	A	146	CYS	0	-0.089	-0.035	32.508	0.181	0.181	0.000	0.000	0.000	0.000
137	A	147	VAL	0	0.053	0.010	29.107	0.044	0.044	0.000	0.000	0.000	0.000
138	A	148	LYS	1	0.917	0.959	28.189	-9.313	-9.313	0.000	0.000	0.000	0.000
139	A	149	VAL	0	-0.006	0.008	23.301	0.057	0.057	0.000	0.000	0.000	0.000
140	A	150	ALA	0	0.007	-0.001	23.872	-0.106	-0.106	0.000	0.000	0.000	0.000
141	A	151	LYS	1	0.972	0.989	15.192	-17.047	-17.047	0.000	0.000	0.000	0.000
142	A	152	GLU	-1	-0.903	-0.957	18.876	14.051	14.051	0.000	0.000	0.000	0.000
143	A	153	ALA	0	0.043	0.013	14.786	0.585	0.585	0.000	0.000	0.000	0.000
144	A	154	CYS	0	-0.051	-0.012	13.713	1.794	1.794	0.000	0.000	0.000	0.000
145	A	155	PRO	0	0.029	0.012	11.509	-1.115	-1.115	0.000	0.000	0.000	0.000
146	A	156	LEU	0	0.010	-0.003	14.273	-0.812	-0.812	0.000	0.000	0.000	0.000
147	A	157	GLY	0	-0.006	0.000	17.370	-0.758	-0.758	0.000	0.000	0.000	0.000
148	A	158	LEU	0	-0.035	-0.023	16.243	-0.533	-0.533	0.000	0.000	0.000	0.000
149	A	159	ALA	0	-0.013	-0.010	18.233	-0.565	-0.565	0.000	0.000	0.000	0.000
150	A	160	PRO	0	-0.048	-0.008	18.987	0.480	0.480	0.000	0.000	0.000	0.000
151	A	161	THR	0	0.040	0.025	16.323	0.243	0.243	0.000	0.000	0.000	0.000
152	A	162	SER	0	0.075	0.012	19.355	-0.271	-0.271	0.000	0.000	0.000	0.000
153	A	163	SER	0	0.001	0.009	20.855	-0.518	-0.518	0.000	0.000	0.000	0.000
154	A	164	THR	0	0.011	-0.005	22.338	-0.433	-0.433	0.000	0.000	0.000	0.000
155	A	165	THR	0	-0.014	-0.021	20.500	-0.604	-0.604	0.000	0.000	0.000	0.000
156	A	166	ALA	0	0.033	0.023	23.711	-0.328	-0.328	0.000	0.000	0.000	0.000
157	A	167	THR	0	-0.037	-0.024	26.168	-0.576	-0.576	0.000	0.000	0.000	0.000
158	A	168	LEU	0	-0.025	-0.016	24.963	-0.364	-0.364	0.000	0.000	0.000	0.000
159	A	169	VAL	0	0.044	0.028	25.692	-0.328	-0.328	0.000	0.000	0.000	0.000
160	A	170	MET	0	0.013	0.021	28.550	-0.468	-0.468	0.000	0.000	0.000	0.000
161	A	171	GLY	0	0.011	-0.015	31.342	-0.358	-0.358	0.000	0.000	0.000	0.000
162	A	172	ASP	-1	-0.840	-0.919	29.407	10.317	10.317	0.000	0.000	0.000	0.000
163	A	173	ALA	0	-0.013	-0.010	32.712	-0.262	-0.262	0.000	0.000	0.000	0.000
164	A	174	LEU	0	0.002	-0.006	34.287	-0.297	-0.297	0.000	0.000	0.000	0.000
165	A	175	ALA	0	-0.013	-0.007	35.832	-0.268	-0.268	0.000	0.000	0.000	0.000
166	A	176	VAL	0	-0.003	-0.004	34.964	-0.262	-0.262	0.000	0.000	0.000	0.000
167	A	177	ALA	0	-0.002	0.011	37.944	-0.226	-0.226	0.000	0.000	0.000	0.000
168	A	178	LEU	0	0.018	-0.005	39.803	-0.220	-0.220	0.000	0.000	0.000	0.000
169	A	179	LEU	0	-0.039	-0.008	39.644	-0.191	-0.191	0.000	0.000	0.000	0.000
170	A	180	LYS	1	0.925	0.948	38.193	-8.341	-8.341	0.000	0.000	0.000	0.000
171	A	181	ALA	0	-0.032	0.004	43.251	-0.144	-0.144	0.000	0.000	0.000	0.000
172	A	182	ARG	1	0.870	0.954	43.894	-7.263	-7.263	0.000	0.000	0.000	0.000
173	A	183	GLY	0	-0.012	0.003	44.916	-0.144	-0.144	0.000	0.000	0.000	0.000

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