FMO DATABASE

FMODB ID: 6Y24Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1301472.512463
FMO2-HF: Nuclear repulsion	1243615.16051
FMO2-HF: Total energy	-57857.351953
FMO2-MP2: Total energy	-58026.64188

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.
-12.307	-10.715	15.428	-2.21	-14.81	-0.073

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 : -0.065 / q_NPA : -0.008

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	0.044	0.009	2.927	-2.032	0.277	0.305	-1.187	-1.426	-0.004
4	A	4	LEU	0	0.022	0.010	4.908	-0.265	-0.204	-0.001	-0.004	-0.056	0.000
5	A	5	SER	0	-0.006	-0.002	7.518	-0.069	-0.069	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.059	0.046	6.512	-0.355	-0.355	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.044	0.026	7.719	0.069	0.069	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.008	-0.013	9.459	0.036	0.036	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.069	-0.046	12.263	0.041	0.041	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.001	0.023	9.379	0.025	0.025	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.010	-0.029	13.805	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.954	0.952	15.037	0.088	0.088	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.840	-0.919	15.645	-0.107	-0.107	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.834	-0.880	12.484	-0.039	-0.039	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.030	-0.005	10.900	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.034	0.007	11.328	-0.073	-0.073	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.005	-0.006	12.819	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.059	-0.031	5.056	0.056	0.056	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.002	-0.001	8.213	-0.117	-0.117	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.023	0.026	10.296	-0.050	-0.050	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.018	-0.009	9.211	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.093	-0.033	9.459	-0.170	-0.170	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.028	-0.004	11.557	0.016	0.016	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.003	0.025	15.357	0.019	0.019	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.014	-0.013	17.520	0.024	0.024	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.016	0.009	17.650	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.106	0.059	18.062	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	28	TRP	0	-0.037	-0.008	11.024	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.034	0.008	14.448	-0.030	-0.030	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.908	-0.978	15.277	-0.152	-0.152	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.022	-0.014	18.155	0.018	0.018	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.013	0.014	12.268	0.011	0.011	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.020	-0.013	13.979	0.011	0.011	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.159	-0.095	15.949	0.034	0.034	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.009	0.005	17.211	0.020	0.020	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.751	0.899	13.317	0.229	0.229	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.046	-0.017	15.023	0.017	0.017	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.060	0.006	12.280	0.011	0.011	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.015	0.000	13.251	0.026	0.026	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.010	-0.007	11.997	0.050	0.050	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.869	0.922	3.078	0.168	0.758	0.104	-0.151	-0.542	0.000
42	A	42	HIS	0	0.021	0.011	9.236	-0.208	-0.208	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.016	0.013	11.638	-0.072	-0.072	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.011	0.028	8.222	-0.033	-0.033	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.010	-0.008	6.905	-0.053	-0.053	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.022	-0.013	10.907	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.036	0.007	14.652	0.012	0.012	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.021	-0.005	11.920	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.896	0.921	10.524	0.506	0.506	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.951	-0.970	15.646	-0.136	-0.136	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.009	-0.011	16.684	0.018	0.018	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.047	0.002	13.545	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.030	-0.001	18.840	0.016	0.016	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.028	-0.024	21.157	0.023	0.023	0.000	0.000	0.000	0.000
55	A	55	TRP	0	-0.029	0.007	16.467	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.068	0.022	23.763	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.809	-0.907	26.080	-0.117	-0.117	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.905	-0.943	28.089	-0.105	-0.105	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.811	-0.917	22.792	-0.160	-0.160	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.017	-0.005	23.544	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	61	ASN	0	0.004	-0.002	24.815	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.004	0.003	24.272	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.003	0.010	20.356	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.035	-0.030	21.084	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.065	-0.034	23.742	0.014	0.014	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.009	-0.004	22.538	0.012	0.012	0.000	0.000	0.000	0.000
67	A	67	HIS	0	-0.054	-0.016	19.514	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.057	-0.039	21.955	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.898	0.955	24.910	0.087	0.087	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.048	-0.024	27.301	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.016	-0.013	28.521	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.872	-0.932	27.717	-0.077	-0.077	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.895	0.942	21.806	0.089	0.089	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.020	0.034	27.399	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.027	-0.016	27.052	0.006	0.006	0.000	0.000	0.000	0.000
76	A	92	ASP	-1	-0.785	-0.873	39.719	-0.045	-0.045	0.000	0.000	0.000	0.000
77	A	93	SER	0	-0.042	-0.037	35.942	0.000	0.000	0.000	0.000	0.000	0.000
78	A	94	GLU	-1	-0.912	-0.955	33.993	-0.054	-0.054	0.000	0.000	0.000	0.000
79	A	95	ASN	0	-0.039	-0.022	28.850	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	96	GLU	-1	-0.882	-0.936	31.871	-0.053	-0.053	0.000	0.000	0.000	0.000
81	A	97	ARG	1	0.893	0.916	34.352	0.046	0.046	0.000	0.000	0.000	0.000
82	A	98	LEU	0	-0.012	0.007	28.118	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	99	ALA	0	0.005	-0.005	30.006	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	100	GLN	0	-0.016	-0.011	31.013	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	101	ALA	0	0.031	0.019	33.301	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	102	LEU	0	-0.028	-0.012	26.874	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	103	ARG	1	0.858	0.932	29.293	0.074	0.074	0.000	0.000	0.000	0.000
88	A	104	GLU	-1	-0.833	-0.903	31.419	-0.062	-0.062	0.000	0.000	0.000	0.000
89	A	105	GLY	0	-0.002	0.000	32.404	0.001	0.001	0.000	0.000	0.000	0.000
90	A	106	ASN	0	0.052	0.006	26.538	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	107	ALA	0	0.009	0.014	30.411	0.000	0.000	0.000	0.000	0.000	0.000
92	A	108	ARG	1	0.840	0.892	33.361	0.071	0.071	0.000	0.000	0.000	0.000
93	A	109	TYR	0	-0.045	-0.049	28.016	0.002	0.002	0.000	0.000	0.000	0.000
94	A	110	GLU	-1	-0.801	-0.917	28.636	-0.102	-0.102	0.000	0.000	0.000	0.000
95	A	111	ALA	0	-0.056	-0.018	32.190	0.002	0.002	0.000	0.000	0.000	0.000
96	A	112	ARG	1	0.776	0.893	34.722	0.083	0.083	0.000	0.000	0.000	0.000
97	A	113	PHE	0	-0.019	-0.020	31.499	0.001	0.001	0.000	0.000	0.000	0.000
98	A	114	GLY	0	0.043	0.041	32.410	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	115	ARG	1	0.774	0.871	27.171	0.120	0.120	0.000	0.000	0.000	0.000
100	A	116	VAL	0	0.045	0.017	23.779	0.004	0.004	0.000	0.000	0.000	0.000
101	A	117	PHE	0	0.026	0.009	25.368	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	118	LEU	0	-0.024	0.016	19.070	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	119	ILE	0	0.021	-0.004	21.011	0.008	0.008	0.000	0.000	0.000	0.000
104	A	120	ARG	1	0.788	0.879	14.623	0.310	0.310	0.000	0.000	0.000	0.000
105	A	121	ALA	0	0.015	0.002	17.716	0.013	0.013	0.000	0.000	0.000	0.000
106	A	122	LYS	1	0.959	0.981	8.553	0.942	0.942	0.000	0.000	0.000	0.000
107	A	123	GLY	0	0.012	0.005	15.068	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	124	ARG	1	0.863	0.937	16.770	0.215	0.215	0.000	0.000	0.000	0.000
109	A	125	SER	0	0.019	-0.009	20.315	0.000	0.000	0.000	0.000	0.000	0.000
110	A	126	GLY	0	0.036	-0.003	23.273	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	127	GLU	-1	-0.876	-0.944	25.312	-0.081	-0.081	0.000	0.000	0.000	0.000
112	A	128	GLU	-1	-0.794	-0.864	22.878	-0.155	-0.155	0.000	0.000	0.000	0.000
113	A	129	ILE	0	-0.017	-0.004	21.174	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	130	LEU	0	0.049	0.023	25.288	0.002	0.002	0.000	0.000	0.000	0.000
115	A	131	GLN	0	-0.033	-0.004	28.640	0.005	0.005	0.000	0.000	0.000	0.000
116	A	132	ALA	0	-0.019	-0.008	26.035	0.004	0.004	0.000	0.000	0.000	0.000
117	A	133	LEU	0	-0.015	-0.001	28.016	0.004	0.004	0.000	0.000	0.000	0.000
118	A	134	THR	0	-0.033	-0.035	29.434	0.007	0.007	0.000	0.000	0.000	0.000
119	A	135	ARG	1	0.801	0.890	26.899	0.131	0.131	0.000	0.000	0.000	0.000
120	A	136	ARG	1	0.795	0.871	23.728	0.168	0.168	0.000	0.000	0.000	0.000
121	A	137	LEU	0	-0.051	-0.025	31.131	0.003	0.003	0.000	0.000	0.000	0.000
122	A	138	GLN	0	-0.090	-0.056	33.990	0.009	0.009	0.000	0.000	0.000	0.000
123	A	139	HIS	0	-0.051	0.002	29.136	0.006	0.006	0.000	0.000	0.000	0.000
124	A	140	THR	0	0.022	-0.027	34.587	0.002	0.002	0.000	0.000	0.000	0.000
125	A	141	ALA	0	0.000	-0.011	33.783	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	142	ASP	-1	-0.856	-0.929	32.073	-0.090	-0.090	0.000	0.000	0.000	0.000
127	A	143	GLU	-1	-0.829	-0.888	31.025	-0.094	-0.094	0.000	0.000	0.000	0.000
128	A	144	GLU	-1	-0.752	-0.809	27.803	-0.150	-0.150	0.000	0.000	0.000	0.000
129	A	145	VAL	0	-0.004	0.003	27.558	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	146	ALA	0	0.011	0.010	26.266	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	147	GLU	-1	-0.783	-0.878	24.287	-0.170	-0.170	0.000	0.000	0.000	0.000
132	A	148	ALA	0	-0.003	-0.007	23.102	-0.024	-0.024	0.000	0.000	0.000	0.000
133	A	149	LEU	0	0.024	0.009	21.954	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	150	ALA	0	-0.028	-0.008	20.356	-0.030	-0.030	0.000	0.000	0.000	0.000
135	A	151	GLN	0	-0.021	-0.017	18.712	-0.043	-0.043	0.000	0.000	0.000	0.000
136	A	152	LEU	0	0.025	0.016	17.403	-0.049	-0.049	0.000	0.000	0.000	0.000
137	A	153	ARG	1	0.852	0.933	16.083	0.160	0.160	0.000	0.000	0.000	0.000
138	A	154	GLU	-1	-0.815	-0.886	14.345	-0.399	-0.399	0.000	0.000	0.000	0.000
139	A	155	ILE	0	-0.045	-0.028	12.694	-0.124	-0.124	0.000	0.000	0.000	0.000
140	A	156	THR	0	-0.010	-0.015	11.791	-0.117	-0.117	0.000	0.000	0.000	0.000
141	A	157	MET	0	-0.030	-0.009	9.781	-0.165	-0.165	0.000	0.000	0.000	0.000
142	A	158	LEU	0	-0.021	-0.016	8.231	-0.299	-0.299	0.000	0.000	0.000	0.000
143	A	159	ARG	1	0.839	0.943	7.276	0.200	0.200	0.000	0.000	0.000	0.000
144	A	160	LEU	0	0.062	0.025	6.116	-0.694	-0.694	0.000	0.000	0.000	0.000
145	A	161	GLU	-1	-0.866	-0.938	4.625	-1.942	-1.803	-0.001	-0.022	-0.116	0.000
146	A	162	GLY	0	-0.033	-0.017	2.418	-1.872	-1.313	2.295	-1.202	-1.653	-0.008
147	A	163	ALA	0	0.003	-0.003	2.595	-5.669	-3.847	3.105	-1.246	-3.682	-0.030
148	A	164	ILE	0	0.000	0.005	2.490	-4.037	-1.267	2.493	-2.326	-2.937	-0.025
149	A	165	GLY	0	0.053	0.018	2.859	0.849	0.664	7.103	-3.041	-3.877	-0.005
150	A	166	GLU	-1	-0.896	-0.946	3.461	3.725	-2.748	0.025	6.969	-0.521	-0.001

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