FMO DATABASE

FMODB ID: 639QZ

Calculation Name: 2XZE-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XZE

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y3E7

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	143
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1219307.273377
FMO2-HF: Nuclear repulsion	1162119.599345
FMO2-HF: Total energy	-57187.674032
FMO2-MP2: Total energy	-57357.559782

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:1:ACE )

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

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.
-0.621	0.45	-0.006	-0.415	-0.65	-0.001

Interaction energy analysis for fragmet #1(A:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.005

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	3	ASP	-1	-0.860	-0.923	3.824	0.140	1.211	-0.006	-0.415	-0.650	-0.001
4	A	4	HIS	0	0.024	-0.001	6.368	0.044	0.044	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.019	0.035	9.316	0.078	0.078	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.807	-0.860	9.409	-0.669	-0.669	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.025	-0.026	11.361	-0.079	-0.079	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.063	-0.059	12.284	0.008	0.008	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.041	-0.015	6.626	-0.119	-0.119	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.011	0.003	9.877	0.153	0.153	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.043	0.015	11.058	-0.095	-0.095	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.912	-0.964	11.977	-0.315	-0.315	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.873	-0.939	6.965	-0.958	-0.958	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.778	0.887	6.988	0.330	0.330	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.008	-0.014	8.952	0.136	0.136	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.870	0.926	7.257	0.588	0.588	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.038	0.038	5.257	0.257	0.257	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.013	0.007	6.083	0.329	0.329	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.058	-0.029	9.614	0.069	0.069	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.031	-0.013	5.800	0.167	0.167	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.015	0.019	7.521	0.077	0.077	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.024	-0.015	9.500	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.070	-0.038	10.384	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.019	0.018	11.033	0.005	0.005	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.099	-0.060	12.972	-0.044	-0.044	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.798	-0.918	16.081	0.272	0.272	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.097	-0.043	19.228	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.012	-0.004	22.902	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.789	-0.939	25.551	0.102	0.102	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.880	-0.909	28.165	0.086	0.086	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.118	-0.046	27.230	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.020	0.000	30.433	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.113	0.054	29.485	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.830	0.894	30.138	-0.041	-0.041	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.928	0.963	30.346	-0.076	-0.076	0.000	0.000	0.000	0.000
36	A	36	TYR	0	0.134	0.065	23.889	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.002	-0.005	27.598	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.925	0.960	29.800	-0.050	-0.050	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.022	0.011	26.684	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.017	0.011	25.324	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.035	-0.028	26.044	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.896	-0.954	26.737	0.052	0.052	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.016	0.006	20.912	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.009	-0.007	23.273	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.899	0.949	24.942	-0.035	-0.035	0.000	0.000	0.000	0.000
46	A	46	MET	0	0.052	0.027	23.563	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.006	0.004	21.600	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.007	-0.010	22.716	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.000	0.014	25.938	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.022	0.009	21.306	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.025	-0.028	22.966	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-1.018	-1.002	23.818	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.946	-0.971	25.123	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.012	0.004	24.351	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.016	0.002	18.653	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.036	-0.012	18.347	0.010	0.010	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.800	-0.866	14.171	-0.177	-0.177	0.000	0.000	0.000	0.000
58	A	58	HIS	0	-0.018	-0.002	15.259	0.029	0.029	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.018	0.006	17.003	0.021	0.021	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.010	0.002	12.547	0.019	0.019	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.026	0.026	12.075	0.020	0.020	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.017	-0.009	14.720	0.027	0.027	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.022	-0.005	18.145	0.008	0.008	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.020	-0.013	14.500	0.012	0.012	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.995	1.032	16.455	-0.169	-0.169	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.044	-0.036	17.325	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.004	-0.010	19.019	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.013	0.013	15.686	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.028	-0.003	18.366	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.056	-0.042	21.016	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.037	-0.011	21.087	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.920	-0.958	16.316	0.181	0.181	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.851	0.932	15.282	-0.252	-0.252	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.019	-0.010	21.262	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.057	-0.042	23.849	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.925	0.965	19.822	-0.143	-0.143	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.031	0.015	25.523	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.937	0.965	27.355	-0.102	-0.102	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.898	-0.948	30.514	0.064	0.064	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.071	-0.037	29.179	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.936	0.963	31.455	-0.048	-0.048	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.007	-0.008	33.830	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.007	0.029	33.944	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.006	0.008	36.056	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.058	-0.047	32.147	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.009	-0.002	36.125	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.762	-0.873	33.390	0.038	0.038	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.963	0.996	31.484	-0.048	-0.048	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.966	0.986	32.570	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.902	-0.963	34.011	0.023	0.023	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.019	0.014	28.038	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.001	-0.001	29.141	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.964	0.986	30.088	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.964	0.987	28.682	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.013	0.006	24.033	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.914	0.971	26.030	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.882	-0.964	28.376	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.067	-0.017	26.473	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.032	-0.018	22.837	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.018	0.005	20.461	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.067	0.041	22.669	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.868	0.947	23.449	0.018	0.018	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.005	0.004	18.539	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.936	-0.980	19.137	-0.038	-0.038	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.863	-0.935	20.901	-0.055	-0.055	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.009	-0.016	18.792	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.958	0.995	14.868	0.098	0.098	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.006	0.003	17.583	-0.030	-0.030	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.949	-0.974	20.337	-0.093	-0.093	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.019	-0.016	14.434	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.031	0.018	14.519	-0.030	-0.030	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.955	0.993	17.314	0.088	0.088	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.874	0.935	18.221	0.126	0.126	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.001	-0.051	12.376	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.010	-0.016	16.710	-0.029	-0.029	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.906	0.957	18.712	0.131	0.131	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.799	-0.898	16.610	-0.259	-0.259	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.007	0.006	14.278	0.033	0.033	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.092	-0.050	17.616	0.014	0.014	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.840	-0.923	21.145	-0.142	-0.142	0.000	0.000	0.000	0.000
121	A	121	TYR	0	0.022	0.019	16.747	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.013	-0.025	17.543	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.990	-0.990	20.761	-0.132	-0.132	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.890	-0.939	22.750	-0.154	-0.154	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.790	0.896	19.583	0.208	0.208	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.919	0.971	23.022	0.167	0.167	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.986	0.988	25.484	0.112	0.112	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.832	-0.918	24.206	-0.144	-0.144	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.019	-0.011	25.403	0.009	0.009	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.969	-0.994	27.402	-0.101	-0.101	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.964	-0.976	30.648	-0.077	-0.077	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.019	-0.004	28.196	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.003	-0.007	31.231	0.007	0.007	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.934	0.972	32.781	0.071	0.071	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.033	-0.043	34.240	0.008	0.008	0.000	0.000	0.000	0.000
136	A	136	MET	0	-0.056	-0.013	32.045	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.026	-0.005	36.364	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.087	-0.034	38.850	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	GLN	0	0.016	0.000	41.472	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	GLN	0	0.016	-0.007	44.065	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.907	-0.940	45.674	-0.039	-0.039	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.059	-0.027	45.959	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	NME	0	-0.054	-0.010	49.417	0.001	0.001	0.000	0.000	0.000	0.000

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