FMO DATABASE

FMODB ID: 767KK

Calculation Name: 3O7I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3O7I

Chain ID: A

ChEMBL ID:

UniProt ID: A6T925

Base Structure: X-ray

Registration Date: 2023-09-23

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	150
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1295809.700826
FMO2-HF: Nuclear repulsion	1237952.88598
FMO2-HF: Total energy	-57856.814846
FMO2-MP2: Total energy	-58026.046417

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.
-13.736	-7.516	11.063	-3.499	-13.782	-0.066

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 : -0.062 / q_NPA : -0.018

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	ALA	0	0.041	0.007	2.887	-1.932	0.660	0.292	-1.313	-1.571	-0.005
4	A	4	LEU	0	0.032	0.013	5.065	-0.274	-0.226	-0.001	-0.003	-0.044	0.000
5	A	5	SER	0	-0.010	-0.011	7.388	-0.107	-0.107	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.060	0.024	6.717	-0.275	-0.275	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.052	0.029	7.579	0.057	0.057	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.010	-0.018	9.340	0.030	0.030	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.070	-0.026	12.075	0.025	0.025	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.003	0.028	8.885	0.017	0.017	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.031	0.029	13.427	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.957	0.951	14.875	0.041	0.041	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.826	-0.914	15.843	-0.045	-0.045	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.918	-0.957	12.372	0.017	0.017	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.033	-0.017	10.778	0.021	0.021	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.048	0.015	11.084	-0.049	-0.049	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.000	0.001	12.482	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.058	-0.025	4.853	0.071	0.071	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.016	-0.018	8.053	-0.066	-0.066	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.019	0.026	10.142	-0.048	-0.048	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.013	-0.004	9.329	-0.033	-0.033	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.078	-0.031	9.416	-0.151	-0.151	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.023	-0.006	11.668	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.004	0.026	15.435	0.020	0.020	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.010	-0.018	17.436	0.017	0.017	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.031	0.009	17.857	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.096	0.054	18.441	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	TRP	0	-0.025	-0.001	11.395	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.033	0.003	14.477	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.906	-0.968	15.279	-0.090	-0.090	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.016	-0.003	18.045	0.014	0.014	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.005	0.012	12.102	0.008	0.008	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.017	-0.009	13.625	0.011	0.011	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.136	-0.078	15.711	0.024	0.024	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.010	0.004	17.378	0.015	0.015	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.757	0.909	13.282	0.141	0.141	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.035	-0.021	15.010	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.047	0.007	12.092	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.011	-0.005	13.083	0.027	0.027	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.015	-0.006	11.903	0.052	0.052	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.942	0.971	2.584	-0.066	0.700	0.219	-0.241	-0.744	0.002
42	A	42	HIS	0	0.020	0.007	9.467	-0.190	-0.190	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.005	-0.002	11.791	-0.077	-0.077	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.020	0.020	8.174	-0.033	-0.033	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.009	-0.012	7.359	-0.064	-0.064	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.023	-0.014	11.384	-0.038	-0.038	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.042	0.024	14.894	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.016	-0.005	12.325	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.960	0.960	12.669	0.296	0.296	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.952	-0.967	16.214	-0.085	-0.085	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.005	-0.004	17.122	0.010	0.010	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.056	-0.007	13.743	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.022	0.003	19.045	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.033	-0.024	21.475	0.010	0.010	0.000	0.000	0.000	0.000
55	A	55	TRP	0	-0.019	0.001	16.512	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.054	0.013	23.738	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.926	-0.982	26.166	-0.087	-0.087	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.887	-0.933	28.173	-0.077	-0.077	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.868	-0.941	23.069	-0.110	-0.110	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.025	-0.015	23.372	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.014	-0.019	24.775	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.004	0.001	24.485	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.000	0.003	20.356	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.044	-0.034	21.162	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.057	-0.015	23.594	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.004	0.003	22.269	0.008	0.008	0.000	0.000	0.000	0.000
67	A	67	HIS	0	-0.070	-0.028	19.420	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.051	-0.031	21.860	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.961	0.992	24.888	0.069	0.069	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.051	-0.031	27.496	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.077	-0.043	28.703	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.882	-0.938	27.669	-0.062	-0.062	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.904	0.946	21.558	0.080	0.080	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.011	0.013	27.351	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.011	0.007	27.232	0.002	0.002	0.000	0.000	0.000	0.000
76	A	92	ASP	-1	-0.808	-0.912	39.707	-0.047	-0.047	0.000	0.000	0.000	0.000
77	A	93	SER	0	-0.051	-0.034	36.249	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	94	GLU	-1	-0.904	-0.959	33.990	-0.060	-0.060	0.000	0.000	0.000	0.000
79	A	95	ASN	0	-0.039	-0.020	29.440	0.000	0.000	0.000	0.000	0.000	0.000
80	A	96	GLU	-1	-0.879	-0.935	32.304	-0.053	-0.053	0.000	0.000	0.000	0.000
81	A	97	ARG	1	0.935	0.961	34.848	0.049	0.049	0.000	0.000	0.000	0.000
82	A	98	LEU	0	-0.019	0.005	28.108	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	99	ALA	0	-0.010	-0.014	30.165	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	100	GLN	0	-0.012	-0.008	31.189	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	101	ALA	0	0.044	0.029	33.360	0.000	0.000	0.000	0.000	0.000	0.000
86	A	102	LEU	0	-0.047	-0.028	26.937	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	103	ARG	1	0.935	0.974	29.523	0.069	0.069	0.000	0.000	0.000	0.000
88	A	104	GLU	-1	-0.935	-0.969	31.647	-0.057	-0.057	0.000	0.000	0.000	0.000
89	A	105	GLY	0	-0.002	-0.007	32.833	0.002	0.002	0.000	0.000	0.000	0.000
90	A	106	ASN	0	0.018	-0.004	26.671	0.002	0.002	0.000	0.000	0.000	0.000
91	A	107	ALA	0	0.030	0.020	30.719	0.000	0.000	0.000	0.000	0.000	0.000
92	A	108	ARG	1	0.946	0.963	33.663	0.065	0.065	0.000	0.000	0.000	0.000
93	A	109	TYR	0	-0.051	-0.058	28.184	0.002	0.002	0.000	0.000	0.000	0.000
94	A	110	GLU	-1	-0.806	-0.904	29.319	-0.085	-0.085	0.000	0.000	0.000	0.000
95	A	111	ALA	0	-0.045	-0.015	32.471	0.002	0.002	0.000	0.000	0.000	0.000
96	A	112	ARG	1	0.817	0.923	35.076	0.069	0.069	0.000	0.000	0.000	0.000
97	A	113	PHE	0	-0.036	-0.040	31.684	0.002	0.002	0.000	0.000	0.000	0.000
98	A	114	GLY	0	0.006	0.030	32.949	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	115	ARG	1	0.902	0.957	26.983	0.099	0.099	0.000	0.000	0.000	0.000
100	A	116	VAL	0	0.039	0.017	24.024	0.004	0.004	0.000	0.000	0.000	0.000
101	A	117	PHE	0	0.033	0.010	25.345	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	118	LEU	0	-0.008	0.019	19.219	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	119	ILE	0	0.012	-0.012	21.108	0.008	0.008	0.000	0.000	0.000	0.000
104	A	120	ARG	1	0.835	0.919	15.075	0.277	0.277	0.000	0.000	0.000	0.000
105	A	121	ALA	0	0.015	0.001	17.354	0.016	0.016	0.000	0.000	0.000	0.000
106	A	122	LYS	1	0.995	0.991	9.268	0.788	0.788	0.000	0.000	0.000	0.000
107	A	123	GLY	0	-0.007	-0.010	15.585	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	124	ARG	1	0.914	0.983	17.312	0.212	0.212	0.000	0.000	0.000	0.000
109	A	125	SER	0	0.033	0.019	20.713	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	126	GLY	0	0.041	0.000	23.377	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	127	GLU	-1	-0.872	-0.947	25.557	-0.080	-0.080	0.000	0.000	0.000	0.000
112	A	128	GLU	-1	-0.871	-0.932	23.273	-0.138	-0.138	0.000	0.000	0.000	0.000
113	A	129	ILE	0	-0.022	-0.013	21.380	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	130	LEU	0	0.034	0.018	25.513	0.003	0.003	0.000	0.000	0.000	0.000
115	A	131	GLN	0	-0.025	0.000	28.707	0.003	0.003	0.000	0.000	0.000	0.000
116	A	132	ALA	0	-0.019	-0.011	26.136	0.005	0.005	0.000	0.000	0.000	0.000
117	A	133	LEU	0	-0.013	0.000	28.045	0.004	0.004	0.000	0.000	0.000	0.000
118	A	134	THR	0	-0.045	-0.039	29.376	0.007	0.007	0.000	0.000	0.000	0.000
119	A	135	ARG	1	0.797	0.870	26.957	0.112	0.112	0.000	0.000	0.000	0.000
120	A	136	ARG	1	0.789	0.875	23.844	0.143	0.143	0.000	0.000	0.000	0.000
121	A	137	LEU	0	-0.059	-0.024	31.149	0.004	0.004	0.000	0.000	0.000	0.000
122	A	138	GLN	0	-0.086	-0.043	33.947	0.007	0.007	0.000	0.000	0.000	0.000
123	A	139	HIS	0	-0.034	0.006	29.287	0.005	0.005	0.000	0.000	0.000	0.000
124	A	140	THR	0	0.000	-0.001	34.635	0.003	0.003	0.000	0.000	0.000	0.000
125	A	141	ALA	0	0.010	-0.018	34.010	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	142	ASP	-1	-0.849	-0.923	32.651	-0.071	-0.071	0.000	0.000	0.000	0.000
127	A	143	GLU	-1	-0.889	-0.947	31.458	-0.076	-0.076	0.000	0.000	0.000	0.000
128	A	144	GLU	-1	-0.753	-0.822	27.896	-0.125	-0.125	0.000	0.000	0.000	0.000
129	A	145	VAL	0	0.015	0.015	27.920	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	146	ALA	0	0.022	0.011	26.642	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	147	GLU	-1	-0.760	-0.855	24.756	-0.139	-0.139	0.000	0.000	0.000	0.000
132	A	148	ALA	0	-0.007	-0.014	23.507	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	149	LEU	0	0.017	0.007	22.153	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	150	ALA	0	-0.025	-0.004	20.674	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	151	GLN	0	0.005	0.003	19.085	-0.047	-0.047	0.000	0.000	0.000	0.000
136	A	152	LEU	0	0.020	0.016	17.583	-0.044	-0.044	0.000	0.000	0.000	0.000
137	A	153	ARG	1	0.897	0.955	16.359	0.122	0.122	0.000	0.000	0.000	0.000
138	A	154	GLU	-1	-0.868	-0.929	14.689	-0.331	-0.331	0.000	0.000	0.000	0.000
139	A	155	ILE	0	-0.053	-0.030	12.988	-0.099	-0.099	0.000	0.000	0.000	0.000
140	A	156	THR	0	0.000	-0.014	11.778	-0.111	-0.111	0.000	0.000	0.000	0.000
141	A	157	MET	0	-0.023	-0.014	10.512	-0.133	-0.133	0.000	0.000	0.000	0.000
142	A	158	LEU	0	-0.024	-0.008	8.522	-0.207	-0.207	0.000	0.000	0.000	0.000
143	A	159	ARG	1	0.841	0.933	7.018	0.034	0.034	0.000	0.000	0.000	0.000
144	A	160	LEU	0	0.048	0.020	6.437	-0.459	-0.459	0.000	0.000	0.000	0.000
145	A	161	GLU	-1	-0.964	-0.986	4.827	-1.727	-1.583	-0.001	-0.028	-0.115	0.000
146	A	162	GLY	0	-0.042	-0.014	2.504	-3.430	-2.496	2.069	-1.143	-1.860	-0.015
147	A	163	ALA	0	0.000	0.008	2.689	-5.180	-2.404	1.396	-1.277	-2.895	-0.019
148	A	164	ILE	0	-0.003	0.003	2.488	-4.450	-1.583	2.925	-2.538	-3.254	-0.027
149	A	165	GLY	0	0.033	0.016	2.667	2.480	2.735	4.024	-1.430	-2.848	-0.002
150	A	166	GLU	-1	-0.953	-0.987	3.561	1.909	-2.253	0.140	4.474	-0.451	0.000

Top

Graph

Manual

About

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