FMO DATABASE

FMODB ID: 2J6LR

Calculation Name: 1OZ7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OZ7

Chain ID: A

ChEMBL ID:

UniProt ID: Q7T248

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	128
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1169219.081342
FMO2-HF: Nuclear repulsion	1113576.322789
FMO2-HF: Total energy	-55642.758554
FMO2-MP2: Total energy	-55798.780708

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:MET)

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

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.
-5.635	-0.943	1.167	-2.461	-3.397	-0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.003

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	PRO	0	0.032	0.014	2.703	-5.013	-1.226	1.149	-2.247	-2.688	-0.007
4	A	4	PRO	0	0.044	0.011	4.308	-0.205	-0.115	-0.001	-0.003	-0.086	0.000
5	A	5	GLY	0	0.008	0.009	6.082	0.280	0.280	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.001	0.000	6.765	0.260	0.260	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.023	0.016	7.196	-0.197	-0.197	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.011	-0.024	3.265	-0.383	-0.188	0.004	-0.057	-0.142	0.000
9	A	9	ASN	0	-0.021	-0.023	5.676	0.536	0.536	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.009	0.016	8.313	-0.105	-0.105	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.054	-0.034	4.643	-0.103	-0.039	-0.001	-0.002	-0.061	0.000
12	A	12	TYR	0	0.035	0.025	6.360	-0.234	-0.234	0.000	0.000	0.000	0.000
13	A	14	TYR	0	-0.075	-0.077	6.941	0.379	0.379	0.000	0.000	0.000	0.000
14	A	15	MET	0	0.030	0.011	10.029	-0.157	-0.157	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.020	0.024	12.522	0.079	0.079	0.000	0.000	0.000	0.000
16	A	17	PHE	0	0.030	0.006	13.395	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.872	0.935	18.298	0.241	0.241	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.881	-0.945	20.384	-0.255	-0.255	0.000	0.000	0.000	0.000
19	A	20	PRO	0	-0.075	-0.043	22.959	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.848	0.931	21.959	0.238	0.238	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.038	0.030	26.670	0.003	0.003	0.000	0.000	0.000	0.000
22	A	23	TRP	0	0.023	0.019	24.368	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.821	-0.931	24.917	-0.148	-0.148	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.890	-0.938	25.531	-0.162	-0.162	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.004	0.001	21.925	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.744	-0.851	20.721	-0.279	-0.279	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.831	0.907	20.678	0.145	0.145	0.000	0.000	0.000	0.000
28	A	29	PHE	0	-0.034	-0.031	16.613	0.003	0.003	0.000	0.000	0.000	0.000
29	A	30	CYS	0	-0.015	0.029	14.056	0.020	0.020	0.000	0.000	0.000	0.000
30	A	31	ASN	0	-0.001	0.014	16.189	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.874	0.940	17.601	0.218	0.218	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.057	-0.018	12.636	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.041	0.025	11.986	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.859	0.932	12.901	0.150	0.150	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.859	-0.934	13.216	-0.247	-0.247	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.009	0.019	13.763	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	38	HIS	1	0.744	0.823	14.548	0.331	0.331	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.020	0.018	16.135	-0.059	-0.059	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.057	-0.014	15.741	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.004	-0.003	16.332	0.026	0.026	0.000	0.000	0.000	0.000
41	A	42	ILE	0	-0.011	-0.006	16.541	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.810	-0.899	16.748	-0.185	-0.185	0.000	0.000	0.000	0.000
43	A	44	SER	0	-0.010	-0.006	16.914	0.032	0.032	0.000	0.000	0.000	0.000
44	A	45	LYS	1	1.005	1.011	19.172	0.026	0.026	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.943	0.964	15.051	-0.049	-0.049	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.733	-0.816	13.751	-0.301	-0.301	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.833	-0.924	15.798	-0.178	-0.178	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.057	-0.033	17.549	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.060	-0.018	10.655	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.059	0.019	14.410	-0.055	-0.055	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.760	-0.865	15.978	-0.169	-0.169	0.000	0.000	0.000	0.000
52	A	53	ILE	0	0.017	0.025	15.413	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.030	0.020	12.063	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.023	-0.022	15.556	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.093	-0.081	18.754	0.013	0.013	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.971	-0.958	15.137	-0.355	-0.355	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.057	-0.028	15.061	-0.039	-0.039	0.000	0.000	0.000	0.000
58	A	59	ILE	0	-0.011	0.009	18.355	0.004	0.004	0.000	0.000	0.000	0.000
59	A	60	GLY	0	-0.019	0.003	21.315	0.023	0.023	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.945	0.951	24.707	0.166	0.166	0.000	0.000	0.000	0.000
61	A	62	MET	0	0.017	0.022	26.018	0.004	0.004	0.000	0.000	0.000	0.000
62	A	63	TYR	0	0.053	0.012	27.387	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.882	0.944	26.950	0.119	0.119	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.008	0.017	20.353	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	66	TRP	0	0.000	0.010	22.678	0.009	0.009	0.000	0.000	0.000	0.000
66	A	67	THR	0	0.033	-0.004	20.316	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.018	-0.009	20.304	0.012	0.012	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.091	-0.028	21.822	0.010	0.010	0.000	0.000	0.000	0.000
69	A	70	SER	0	0.006	-0.001	24.744	0.003	0.003	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.852	-0.908	27.502	-0.072	-0.072	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.868	0.913	27.245	0.081	0.081	0.000	0.000	0.000	0.000
72	A	73	SER	0	0.051	0.043	31.913	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.855	0.911	33.620	0.057	0.057	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.742	-0.862	36.994	-0.058	-0.058	0.000	0.000	0.000	0.000
75	A	76	GLN	0	-0.034	-0.010	39.380	0.003	0.003	0.000	0.000	0.000	0.000
76	A	77	HIS	0	-0.070	-0.045	38.630	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	CYS	0	-0.113	-0.058	36.989	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	SER	0	0.032	0.026	39.565	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	SER	0	0.007	0.007	41.216	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.857	0.905	43.290	0.027	0.027	0.000	0.000	0.000	0.000
81	A	82	TRP	0	0.040	0.033	46.140	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.046	-0.014	48.497	0.000	0.000	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.871	-0.954	49.710	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.025	0.023	50.912	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.028	-0.017	48.589	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	87	PHE	0	-0.031	-0.003	44.077	0.001	0.001	0.000	0.000	0.000	0.000
87	A	88	PHE	0	0.008	0.006	47.179	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.953	0.976	49.586	0.030	0.030	0.000	0.000	0.000	0.000
89	A	90	SER	0	0.021	0.003	46.682	0.001	0.001	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.096	-0.063	49.412	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.820	-0.892	44.113	-0.047	-0.047	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.016	-0.010	46.901	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.004	-0.004	42.953	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.036	-0.032	40.336	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.875	0.958	37.237	0.088	0.088	0.000	0.000	0.000	0.000
96	A	97	TYR	0	-0.013	-0.008	37.906	0.002	0.002	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.023	-0.019	34.236	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.865	-0.943	32.542	-0.084	-0.084	0.000	0.000	0.000	0.000
99	A	100	CYS	0	0.016	0.013	28.127	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	101	PHE	0	0.043	0.025	26.865	0.010	0.010	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.031	0.005	24.862	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.014	-0.020	20.159	0.010	0.010	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.854	-0.936	24.817	-0.102	-0.102	0.000	0.000	0.000	0.000
104	A	105	LYN	0	-0.033	-0.015	26.495	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	106	GLN	0	-0.015	-0.010	27.495	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.012	-0.022	28.234	0.004	0.004	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.011	-0.009	23.864	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	109	PHE	0	-0.006	-0.017	22.149	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.859	0.913	21.678	0.100	0.100	0.000	0.000	0.000	0.000
110	A	111	THR	0	0.004	0.033	24.018	0.003	0.003	0.000	0.000	0.000	0.000
111	A	112	TRP	0	-0.055	-0.055	22.637	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.030	-0.017	27.379	0.010	0.010	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.015	0.016	29.929	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.033	-0.034	29.252	0.004	0.004	0.000	0.000	0.000	0.000
115	A	116	PRO	0	0.016	-0.001	32.073	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.773	-0.888	30.252	-0.105	-0.105	0.000	0.000	0.000	0.000
117	A	119	ASN	0	-0.110	-0.048	31.341	0.002	0.002	0.000	0.000	0.000	0.000
118	A	120	THR	0	0.048	0.018	29.009	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	121	PHE	0	-0.019	-0.024	26.189	0.007	0.007	0.000	0.000	0.000	0.000
120	A	122	PRO	0	-0.038	-0.018	22.438	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	123	PHE	0	0.048	0.015	18.302	0.014	0.014	0.000	0.000	0.000	0.000
122	A	124	MET	0	0.012	0.027	12.508	-0.046	-0.046	0.000	0.000	0.000	0.000
123	A	126	LYS	1	0.835	0.888	11.441	0.269	0.269	0.000	0.000	0.000	0.000
124	A	127	TYR	0	0.038	0.033	7.170	-0.048	-0.048	0.000	0.000	0.000	0.000
125	A	128	PRO	0	0.018	0.026	8.155	-0.271	-0.271	0.000	0.000	0.000	0.000
126	A	129	VAL	0	0.103	0.034	3.271	-0.226	0.330	0.016	-0.152	-0.420	0.000
127	A	130	PRO	0	-0.077	-0.027	6.354	0.340	0.340	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.937	0.974	8.923	0.276	0.276	0.000	0.000	0.000	0.000

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