FMO DATABASE

FMODB ID: 8N9VY

Calculation Name: 2QZ8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QZ8

Chain ID: A

ChEMBL ID:

UniProt ID: P96896

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptAll
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	146
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1168030.048837
FMO2-HF: Nuclear repulsion	1112060.213377
FMO2-HF: Total energy	-55969.83546
FMO2-MP2: Total energy	-56135.196154

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:5:LEU)

Summations of interaction energy for fragment #1(A:5:LEU)

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.
-9.963	-1.578	7.138	-4.543	-10.98	-0.009

Interaction energy analysis for fragmet #1(A:5:LEU)

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 : -0.006

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	7	ASP	-1	-0.872	-0.951	3.561	-3.877	-1.590	0.008	-1.183	-1.112	0.003
4	A	8	ILE	0	-0.005	0.000	5.939	0.444	0.444	0.000	0.000	0.000	0.000
5	A	9	ASP	-1	-0.712	-0.835	2.579	-0.823	1.375	0.756	-1.062	-1.892	-0.007
6	A	10	ARG	1	0.895	0.952	2.242	-0.887	0.968	2.820	-1.256	-3.419	0.001
7	A	11	ILE	0	0.000	0.018	4.107	0.260	0.444	0.003	-0.034	-0.152	0.000
8	A	12	LEU	0	-0.022	-0.011	6.172	0.189	0.189	0.000	0.000	0.000	0.000
9	A	13	VAL	0	0.023	-0.003	2.375	-0.453	-0.126	1.174	-0.276	-1.225	-0.001
10	A	14	ARG	1	0.861	0.931	5.191	0.382	0.409	-0.001	-0.001	-0.025	0.000
11	A	15	GLU	-1	-0.849	-0.917	7.553	-0.109	-0.109	0.000	0.000	0.000	0.000
12	A	16	LEU	0	-0.025	-0.020	8.009	0.031	0.031	0.000	0.000	0.000	0.000
13	A	17	ALA	0	-0.007	0.002	8.358	0.029	0.029	0.000	0.000	0.000	0.000
14	A	18	ALA	0	-0.068	-0.021	10.270	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	19	ASP	-1	-0.792	-0.883	13.062	0.046	0.046	0.000	0.000	0.000	0.000
16	A	20	GLY	0	0.048	0.034	13.059	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.791	0.854	14.045	-0.030	-0.030	0.000	0.000	0.000	0.000
18	A	22	VAL	0	-0.063	-0.001	12.400	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	23	THR	0	0.011	-0.021	15.331	0.009	0.009	0.000	0.000	0.000	0.000
20	A	24	LEU	0	0.021	-0.011	14.634	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	25	SER	0	0.022	-0.003	16.291	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.762	-0.834	16.373	-0.066	-0.066	0.000	0.000	0.000	0.000
23	A	27	LEU	0	0.028	0.021	10.390	-0.038	-0.038	0.000	0.000	0.000	0.000
24	A	28	ALA	0	-0.045	-0.022	13.283	-0.056	-0.056	0.000	0.000	0.000	0.000
25	A	29	THR	0	-0.026	-0.028	15.623	-0.038	-0.038	0.000	0.000	0.000	0.000
26	A	30	ARG	1	0.792	0.874	13.171	0.101	0.101	0.000	0.000	0.000	0.000
27	A	31	ALA	0	-0.041	-0.008	10.761	-0.057	-0.057	0.000	0.000	0.000	0.000
28	A	32	GLY	0	0.011	0.016	12.259	-0.065	-0.065	0.000	0.000	0.000	0.000
29	A	33	LEU	0	-0.065	-0.038	10.343	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	34	SER	0	0.046	0.019	15.068	0.032	0.032	0.000	0.000	0.000	0.000
31	A	35	VAL	0	0.075	0.015	15.695	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	36	SER	0	0.011	0.003	16.100	0.023	0.023	0.000	0.000	0.000	0.000
33	A	37	ALA	0	0.008	0.017	12.822	0.036	0.036	0.000	0.000	0.000	0.000
34	A	38	VAL	0	0.020	0.024	11.412	0.032	0.032	0.000	0.000	0.000	0.000
35	A	39	GLN	0	0.035	0.026	11.374	0.083	0.083	0.000	0.000	0.000	0.000
36	A	40	SER	0	-0.056	-0.031	12.343	0.057	0.057	0.000	0.000	0.000	0.000
37	A	41	ARG	1	0.794	0.847	4.861	1.008	1.008	0.000	0.000	0.000	0.000
38	A	42	VAL	0	0.040	0.021	7.508	0.203	0.203	0.000	0.000	0.000	0.000
39	A	43	ARG	1	0.856	0.912	9.248	-0.152	-0.152	0.000	0.000	0.000	0.000
40	A	44	ARG	1	0.822	0.896	3.624	-1.311	-1.125	0.000	-0.025	-0.161	0.000
41	A	45	LEU	0	-0.024	-0.020	2.575	-0.483	0.280	0.310	-0.196	-0.877	-0.002
42	A	46	GLU	-1	-0.763	-0.848	6.439	0.472	0.472	0.000	0.000	0.000	0.000
43	A	47	SER	0	-0.063	-0.033	9.383	0.033	0.033	0.000	0.000	0.000	0.000
44	A	48	ARG	1	0.898	0.949	3.644	-4.484	-4.219	0.000	-0.051	-0.214	0.000
45	A	49	GLY	0	0.042	0.029	6.708	0.211	0.211	0.000	0.000	0.000	0.000
46	A	50	VAL	0	-0.065	-0.034	2.233	-0.770	-0.533	2.069	-0.456	-1.851	-0.003
47	A	51	VAL	0	-0.023	-0.014	5.253	-0.234	-0.178	-0.001	-0.003	-0.052	0.000
48	A	52	GLN	0	-0.004	-0.012	7.689	-0.086	-0.086	0.000	0.000	0.000	0.000
49	A	53	GLY	0	0.016	0.014	10.820	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	54	TYR	0	-0.067	-0.051	11.822	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	55	SER	0	-0.030	-0.002	15.408	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	56	ALA	0	0.041	0.018	17.588	0.000	0.000	0.000	0.000	0.000	0.000
53	A	57	ARG	1	0.854	0.916	17.530	-0.160	-0.160	0.000	0.000	0.000	0.000
54	A	58	ILE	0	0.015	0.007	20.838	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	59	ASN	0	-0.031	-0.032	24.634	0.010	0.010	0.000	0.000	0.000	0.000
56	A	60	PRO	0	0.060	0.016	25.630	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.852	-0.906	28.418	0.050	0.050	0.000	0.000	0.000	0.000
58	A	62	ALA	0	-0.057	-0.028	30.086	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	63	VAL	0	-0.048	-0.020	28.682	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	64	GLY	0	0.017	0.015	31.782	0.002	0.002	0.000	0.000	0.000	0.000
61	A	65	HIS	0	0.004	-0.003	28.965	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	66	LEU	0	-0.030	-0.023	31.889	0.000	0.000	0.000	0.000	0.000	0.000
63	A	67	LEU	0	-0.044	0.002	33.667	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	68	SER	0	0.035	0.024	28.443	0.007	0.007	0.000	0.000	0.000	0.000
65	A	69	ALA	0	-0.015	-0.010	29.517	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	70	PHE	0	0.058	0.034	23.686	0.007	0.007	0.000	0.000	0.000	0.000
67	A	71	VAL	0	-0.030	-0.028	28.320	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.025	0.038	28.944	0.010	0.010	0.000	0.000	0.000	0.000
69	A	73	ILE	0	-0.001	-0.020	28.404	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	74	THR	0	0.025	0.015	30.622	0.006	0.006	0.000	0.000	0.000	0.000
71	A	75	PRO	0	0.061	0.036	31.485	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	76	LEU	0	-0.053	-0.029	34.422	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	77	ASP	-1	-0.785	-0.864	37.545	0.080	0.080	0.000	0.000	0.000	0.000
74	A	78	PRO	0	-0.051	-0.037	34.180	0.004	0.004	0.000	0.000	0.000	0.000
75	A	79	SER	0	-0.079	-0.049	34.404	0.003	0.003	0.000	0.000	0.000	0.000
76	A	80	GLN	0	-0.055	-0.023	35.269	0.004	0.004	0.000	0.000	0.000	0.000
77	A	81	PRO	0	-0.007	-0.013	30.240	0.004	0.004	0.000	0.000	0.000	0.000
78	A	82	ASP	-1	-0.778	-0.864	28.852	0.146	0.146	0.000	0.000	0.000	0.000
79	A	83	ASP	-1	-0.879	-0.925	27.428	0.150	0.150	0.000	0.000	0.000	0.000
80	A	84	ALA	0	-0.008	-0.006	27.747	0.004	0.004	0.000	0.000	0.000	0.000
81	A	85	PRO	0	0.005	-0.019	23.182	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	86	ALA	0	0.061	0.042	24.853	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	87	ARG	1	0.778	0.874	25.879	-0.137	-0.137	0.000	0.000	0.000	0.000
84	A	88	LEU	0	-0.026	-0.025	27.608	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	89	GLU	-1	-0.926	-0.954	22.482	0.232	0.232	0.000	0.000	0.000	0.000
86	A	90	HIS	0	-0.041	-0.012	25.922	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	91	ILE	0	-0.077	-0.039	28.432	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.906	-0.950	27.252	0.119	0.119	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.829	-0.917	27.433	0.105	0.105	0.000	0.000	0.000	0.000
90	A	94	VAL	0	-0.043	-0.034	24.648	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	95	GLU	-1	-0.810	-0.858	21.417	0.141	0.141	0.000	0.000	0.000	0.000
92	A	96	SER	0	-0.019	-0.017	19.709	0.017	0.017	0.000	0.000	0.000	0.000
93	A	97	CYS	0	0.018	0.001	20.925	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	98	TYR	0	-0.035	-0.007	17.171	0.032	0.032	0.000	0.000	0.000	0.000
95	A	99	SER	0	0.039	0.025	20.976	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	100	VAL	0	-0.069	-0.036	21.729	0.013	0.013	0.000	0.000	0.000	0.000
97	A	101	ALA	0	0.001	0.005	24.140	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	102	GLY	0	-0.012	-0.017	26.370	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	103	GLU	-1	-0.921	-0.962	30.010	0.076	0.076	0.000	0.000	0.000	0.000
100	A	104	GLU	-1	-0.860	-0.887	30.301	0.088	0.088	0.000	0.000	0.000	0.000
101	A	105	SER	0	0.023	0.009	28.503	0.003	0.003	0.000	0.000	0.000	0.000
102	A	106	TYR	0	-0.034	-0.057	24.173	0.020	0.020	0.000	0.000	0.000	0.000
103	A	107	VAL	0	-0.024	-0.007	24.943	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	108	MET	0	0.011	0.010	24.326	0.017	0.017	0.000	0.000	0.000	0.000
105	A	109	LEU	0	-0.060	-0.016	22.148	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	110	VAL	0	0.010	0.006	25.298	0.007	0.007	0.000	0.000	0.000	0.000
107	A	111	ARG	1	0.771	0.841	23.373	-0.116	-0.116	0.000	0.000	0.000	0.000
108	A	112	VAL	0	0.037	0.009	29.394	0.002	0.002	0.000	0.000	0.000	0.000
109	A	113	ALA	0	0.053	0.027	33.101	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	114	SER	0	-0.021	-0.015	36.042	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	115	ALA	0	0.063	0.016	37.742	0.003	0.003	0.000	0.000	0.000	0.000
112	A	116	ARG	1	0.814	0.901	39.511	-0.051	-0.051	0.000	0.000	0.000	0.000
113	A	117	ALA	0	0.061	0.033	36.876	0.002	0.002	0.000	0.000	0.000	0.000
114	A	118	LEU	0	0.004	0.009	33.415	0.004	0.004	0.000	0.000	0.000	0.000
115	A	119	GLU	-1	-0.842	-0.897	36.522	0.057	0.057	0.000	0.000	0.000	0.000
116	A	120	ASP	-1	-0.899	-0.964	39.017	0.064	0.064	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.008	0.005	31.447	0.002	0.002	0.000	0.000	0.000	0.000
118	A	122	LEU	0	-0.009	-0.018	34.097	0.004	0.004	0.000	0.000	0.000	0.000
119	A	123	GLN	0	0.005	0.017	36.338	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	124	ARG	1	0.848	0.929	32.380	-0.105	-0.105	0.000	0.000	0.000	0.000
121	A	125	ILE	0	0.033	0.021	31.383	0.003	0.003	0.000	0.000	0.000	0.000
122	A	126	ARG	1	0.857	0.923	34.092	-0.070	-0.070	0.000	0.000	0.000	0.000
123	A	127	THR	0	-0.023	-0.016	36.852	0.000	0.000	0.000	0.000	0.000	0.000
124	A	128	THR	0	-0.059	-0.038	32.943	0.000	0.000	0.000	0.000	0.000	0.000
125	A	129	ALA	0	0.010	0.003	31.655	0.005	0.005	0.000	0.000	0.000	0.000
126	A	130	ASN	0	-0.008	0.014	33.528	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	131	VAL	0	0.002	0.013	32.019	0.000	0.000	0.000	0.000	0.000	0.000
128	A	132	ARG	1	0.870	0.930	35.507	-0.086	-0.086	0.000	0.000	0.000	0.000
129	A	133	THR	0	-0.029	-0.026	33.534	0.004	0.004	0.000	0.000	0.000	0.000
130	A	134	ARG	1	0.813	0.875	31.684	-0.086	-0.086	0.000	0.000	0.000	0.000
131	A	135	SER	0	0.002	0.006	32.606	0.004	0.004	0.000	0.000	0.000	0.000
132	A	136	THR	0	-0.052	-0.051	31.121	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	137	ILE	0	0.030	0.019	31.314	0.004	0.004	0.000	0.000	0.000	0.000
134	A	138	ILE	0	-0.035	-0.012	26.844	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.015	-0.010	31.059	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	140	ASN	0	0.016	0.002	30.930	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	141	THR	0	-0.009	0.004	24.965	0.006	0.006	0.000	0.000	0.000	0.000
138	A	142	PHE	0	0.003	-0.002	27.044	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	143	TYR	0	-0.003	-0.013	21.662	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	144	SER	0	-0.014	-0.028	20.645	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	145	ASP	-1	-0.810	-0.885	16.521	0.137	0.137	0.000	0.000	0.000	0.000
142	A	146	ARG	1	0.915	0.978	15.358	-0.037	-0.037	0.000	0.000	0.000	0.000
143	A	147	GLN	0	0.022	0.005	10.268	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	148	HIS	0	0.021	0.020	11.362	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	149	ILE	0	0.018	0.016	5.735	0.074	0.074	0.000	0.000	0.000	0.000
146	A	150	PRO	0	-0.006	0.014	7.411	-0.140	-0.140	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LEU)