FMO DATABASE

FMODB ID: 22ZQR

Calculation Name: 2O8I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O8I

Chain ID: A

ChEMBL ID:

UniProt ID: A9CI02

Base Structure: X-ray

Registration Date: 2023-06-21

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	155
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1377857.881458
FMO2-HF: Nuclear repulsion	1319396.25717
FMO2-HF: Total energy	-58461.624289
FMO2-MP2: Total energy	-58634.590023

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.
1.563	2.923	-0.011	-0.408	-0.939	0.002

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 : -0.022 / q_NPA : -0.028

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	THR	0	0.071	0.056	3.870	-0.661	0.387	-0.009	-0.386	-0.652	0.002
4	A	4	ARG	1	0.806	0.857	6.174	0.817	0.817	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.955	-0.972	9.227	-0.178	-0.178	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.829	-0.933	6.392	0.698	0.698	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.045	-0.027	8.446	0.226	0.226	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.013	-0.005	10.114	0.109	0.109	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.006	0.005	12.835	0.048	0.048	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.835	0.942	8.320	-1.030	-1.030	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.040	0.004	9.904	0.047	0.047	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.003	0.004	15.189	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.020	0.014	17.519	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.050	-0.018	17.290	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.018	-0.013	20.242	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.792	-0.894	22.503	0.111	0.111	0.000	0.000	0.000	0.000
17	A	17	HIS	0	0.005	0.020	24.297	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.031	-0.029	23.033	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.052	0.032	19.045	0.015	0.015	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.031	0.003	18.230	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.009	0.006	18.604	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.007	0.003	14.599	0.022	0.022	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.837	-0.929	14.141	-0.138	-0.138	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.854	0.918	14.338	-0.041	-0.041	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.019	-0.009	14.201	0.011	0.011	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.070	-0.051	5.260	0.154	0.154	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.800	-0.881	10.513	-0.174	-0.174	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.081	-0.025	12.964	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.004	0.003	9.781	0.042	0.042	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.007	0.002	9.534	0.217	0.217	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.042	-0.024	4.158	0.104	0.197	-0.001	-0.012	-0.080	0.000
32	A	32	GLY	0	-0.010	0.004	4.927	0.929	1.148	-0.001	-0.010	-0.207	0.000
33	A	33	LEU	0	-0.102	-0.045	7.405	-0.172	-0.172	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.874	-0.934	7.952	1.517	1.517	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.040	-0.030	6.755	-0.239	-0.239	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.012	0.006	10.508	-0.115	-0.115	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.034	0.012	14.258	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.940	0.959	17.044	-0.437	-0.437	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.047	-0.003	13.226	-0.052	-0.052	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.048	0.020	11.706	-0.051	-0.051	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.018	-0.026	14.339	-0.065	-0.065	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.011	0.016	17.862	-0.047	-0.047	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.023	-0.008	14.568	-0.045	-0.045	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.003	-0.010	14.939	-0.055	-0.055	0.000	0.000	0.000	0.000
45	A	45	CYS	0	0.005	-0.009	17.958	-0.047	-0.047	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.038	-0.004	19.090	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.042	0.010	17.413	-0.056	-0.056	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.038	-0.012	20.839	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.758	0.832	23.617	-0.180	-0.180	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.026	0.006	22.572	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.035	0.008	24.535	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.013	0.000	25.930	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.788	-0.922	29.425	0.069	0.069	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.027	-0.010	31.960	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.801	-0.886	26.138	0.027	0.027	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.893	0.948	27.598	-0.086	-0.086	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.006	-0.003	29.344	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.004	-0.008	30.182	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.013	0.001	25.687	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.059	-0.034	28.333	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.871	0.910	31.349	-0.036	-0.036	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.016	0.032	28.314	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	HIS	0	0.025	0.018	27.526	0.008	0.008	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.035	0.029	28.859	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.856	-0.939	31.829	0.071	0.071	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.025	-0.004	34.504	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.003	-0.007	35.854	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.070	0.047	34.538	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.828	0.904	29.331	-0.119	-0.119	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.049	-0.026	32.784	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.003	0.001	35.573	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.045	0.036	28.922	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.030	-0.018	31.872	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.036	-0.019	32.806	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.953	-0.969	31.733	0.086	0.086	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.084	-0.043	27.904	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.068	-0.020	32.176	0.001	0.001	0.000	0.000	0.000	0.000
78	A	88	GLY	0	0.003	-0.005	39.692	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	89	LEU	0	-0.028	-0.034	36.415	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	90	ASP	-1	-0.864	-0.922	37.348	0.100	0.100	0.000	0.000	0.000	0.000
81	A	91	ARG	1	0.892	0.946	39.079	-0.088	-0.088	0.000	0.000	0.000	0.000
82	A	92	LEU	0	-0.007	0.011	40.619	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	93	SER	0	0.024	0.006	43.954	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	94	PRO	0	0.017	0.007	45.801	0.001	0.001	0.000	0.000	0.000	0.000
85	A	95	GLN	0	0.046	0.009	47.172	0.000	0.000	0.000	0.000	0.000	0.000
86	A	96	GLU	-1	-0.889	-0.945	45.449	0.063	0.063	0.000	0.000	0.000	0.000
87	A	97	HIS	0	0.029	0.011	40.830	0.003	0.003	0.000	0.000	0.000	0.000
88	A	98	ALA	0	-0.004	0.002	43.696	0.000	0.000	0.000	0.000	0.000	0.000
89	A	99	ARG	1	0.981	0.990	46.263	-0.055	-0.055	0.000	0.000	0.000	0.000
90	A	100	PHE	0	0.010	0.000	40.563	0.000	0.000	0.000	0.000	0.000	0.000
91	A	101	THR	0	0.045	0.029	42.153	0.000	0.000	0.000	0.000	0.000	0.000
92	A	102	GLN	0	-0.016	-0.008	43.155	0.000	0.000	0.000	0.000	0.000	0.000
93	A	103	LEU	0	-0.037	-0.017	43.885	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	104	ASN	0	0.052	0.017	38.779	0.004	0.004	0.000	0.000	0.000	0.000
95	A	105	SER	0	-0.031	-0.021	41.815	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	106	ALA	0	0.009	0.006	44.043	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	107	TYR	0	-0.018	-0.049	38.290	0.000	0.000	0.000	0.000	0.000	0.000
98	A	108	THR	0	-0.055	-0.018	39.610	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	109	GLU	-1	-0.975	-0.971	41.505	0.029	0.029	0.000	0.000	0.000	0.000
100	A	110	LYS	1	0.873	0.964	44.743	-0.048	-0.048	0.000	0.000	0.000	0.000
101	A	111	PHE	0	-0.075	-0.053	40.071	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	112	GLY	0	0.014	0.021	40.314	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	113	PHE	0	-0.033	-0.027	35.157	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	114	PRO	0	0.043	0.029	34.299	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	115	PHE	0	0.011	0.010	36.324	0.004	0.004	0.000	0.000	0.000	0.000
106	A	116	ILE	0	-0.031	0.000	31.123	0.005	0.005	0.000	0.000	0.000	0.000
107	A	117	ILE	0	-0.001	-0.019	33.513	0.000	0.000	0.000	0.000	0.000	0.000
108	A	118	ALA	0	-0.032	-0.018	30.190	0.005	0.005	0.000	0.000	0.000	0.000
109	A	119	VAL	0	0.073	0.029	31.584	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	120	LYS	1	0.926	0.961	27.744	-0.194	-0.194	0.000	0.000	0.000	0.000
111	A	121	GLY	0	-0.011	-0.016	32.009	0.000	0.000	0.000	0.000	0.000	0.000
112	A	122	LEU	0	-0.016	0.025	35.086	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	123	ASN	0	-0.006	-0.004	37.512	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	124	ARG	1	1.005	0.979	40.679	-0.067	-0.067	0.000	0.000	0.000	0.000
115	A	125	HIS	0	-0.009	-0.014	42.762	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	126	ASP	-1	-0.803	-0.890	40.105	0.094	0.094	0.000	0.000	0.000	0.000
117	A	127	ILE	0	-0.016	-0.004	37.530	0.000	0.000	0.000	0.000	0.000	0.000
118	A	128	LEU	0	-0.035	-0.025	41.005	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	129	SER	0	-0.006	0.019	43.774	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	130	ALA	0	0.033	0.006	39.884	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	131	PHE	0	-0.028	-0.019	41.963	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	132	ASP	-1	-0.940	-0.987	43.261	0.054	0.054	0.000	0.000	0.000	0.000
123	A	133	THR	0	-0.008	0.016	43.348	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	134	ARG	1	0.767	0.870	36.036	-0.085	-0.085	0.000	0.000	0.000	0.000
125	A	135	ILE	0	-0.051	-0.010	43.019	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	136	ASP	-1	-0.866	-0.939	45.221	0.045	0.045	0.000	0.000	0.000	0.000
127	A	137	ASN	0	-0.102	-0.032	41.675	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	138	ASN	0	-0.021	-0.030	43.670	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	139	ALA	0	0.060	-0.001	41.619	0.003	0.003	0.000	0.000	0.000	0.000
130	A	140	ALA	0	0.005	0.010	39.732	0.003	0.003	0.000	0.000	0.000	0.000
131	A	141	GLN	0	0.035	0.019	38.844	0.003	0.003	0.000	0.000	0.000	0.000
132	A	142	GLU	-1	-0.683	-0.813	38.446	0.079	0.079	0.000	0.000	0.000	0.000
133	A	143	PHE	0	-0.004	0.022	32.861	0.005	0.005	0.000	0.000	0.000	0.000
134	A	144	ALA	0	0.006	0.008	34.275	0.006	0.006	0.000	0.000	0.000	0.000
135	A	145	THR	0	-0.005	-0.009	33.747	0.010	0.010	0.000	0.000	0.000	0.000
136	A	146	ALA	0	-0.022	-0.007	33.567	0.009	0.009	0.000	0.000	0.000	0.000
137	A	147	THR	0	-0.010	-0.018	29.901	0.010	0.010	0.000	0.000	0.000	0.000
138	A	148	GLY	0	0.053	0.028	28.964	0.012	0.012	0.000	0.000	0.000	0.000
139	A	149	GLN	0	-0.031	-0.021	29.323	0.017	0.017	0.000	0.000	0.000	0.000
140	A	150	VAL	0	0.024	0.018	26.168	0.012	0.012	0.000	0.000	0.000	0.000
141	A	151	GLU	-1	-0.767	-0.855	24.854	0.177	0.177	0.000	0.000	0.000	0.000
142	A	152	LYS	1	0.968	1.001	24.325	-0.134	-0.134	0.000	0.000	0.000	0.000
143	A	153	ILE	0	-0.040	-0.014	25.517	0.014	0.014	0.000	0.000	0.000	0.000
144	A	154	ALA	0	0.028	0.028	21.205	0.015	0.015	0.000	0.000	0.000	0.000
145	A	155	TRP	0	-0.010	-0.013	20.076	0.034	0.034	0.000	0.000	0.000	0.000
146	A	156	LEU	0	-0.027	-0.030	21.907	0.021	0.021	0.000	0.000	0.000	0.000
147	A	157	ARG	1	0.787	0.886	21.258	-0.159	-0.159	0.000	0.000	0.000	0.000
148	A	158	LEU	0	0.023	0.018	15.682	0.018	0.018	0.000	0.000	0.000	0.000
149	A	159	ALA	0	0.006	-0.006	18.230	0.048	0.048	0.000	0.000	0.000	0.000
150	A	160	SER	0	-0.112	-0.053	20.681	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	161	MET	0	-0.031	-0.015	16.376	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	162	LEU	0	-0.056	-0.014	12.514	0.099	0.099	0.000	0.000	0.000	0.000
153	A	163	PRO	0	0.040	0.035	14.382	-0.085	-0.085	0.000	0.000	0.000	0.000
154	A	164	GLU	-1	-0.870	-0.949	16.720	0.367	0.367	0.000	0.000	0.000	0.000
155	A	165	GLY	0	-0.021	-0.005	17.661	-0.013	-0.013	0.000	0.000	0.000	0.000

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