FMO DATABASE

FMODB ID: R52L8

Calculation Name: 2OEB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OEB

Chain ID: A

ChEMBL ID:

UniProt ID: O28417

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	152
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1490890.166615
FMO2-HF: Nuclear repulsion	1432018.435715
FMO2-HF: Total energy	-58871.7309
FMO2-MP2: Total energy	-59046.695648

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:2:ASP)

Summations of interaction energy for fragment #1(A:2:ASP)

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.
19.869	26.646	8.277	-7.45	-7.604	0.005

Interaction energy analysis for fragmet #1(A:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.894 / q_NPA : -0.959

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	4	ARG	1	0.954	0.967	3.035	-45.555	-41.807	0.356	-1.900	-2.204	0.017
4	A	5	GLU	-1	-0.912	-0.938	1.926	52.030	53.950	7.918	-5.080	-4.758	-0.014
5	A	6	ILE	0	0.055	0.027	3.708	-8.358	-7.249	0.003	-0.470	-0.642	0.002
6	A	7	GLU	-1	-0.861	-0.941	5.691	22.209	22.209	0.000	0.000	0.000	0.000
7	A	8	GLN	0	-0.062	-0.021	7.359	-2.370	-2.370	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.817	-0.924	7.579	25.390	25.390	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.764	0.853	8.091	-37.493	-37.493	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.036	-0.012	11.651	-2.466	-2.466	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.002	0.005	12.814	-2.213	-2.213	0.000	0.000	0.000	0.000
12	A	13	PHE	0	0.023	0.018	13.963	-1.684	-1.684	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.005	-0.005	15.676	-1.356	-1.356	0.000	0.000	0.000	0.000
14	A	15	PHE	0	-0.004	-0.001	17.344	-1.225	-1.225	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.996	1.012	17.804	-17.904	-17.904	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.026	-0.018	19.609	-0.864	-0.864	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.009	-0.004	21.601	-0.739	-0.739	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.025	-0.036	22.650	-0.834	-0.834	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.880	-0.920	24.526	11.150	11.150	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.023	0.005	26.176	-0.571	-0.571	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.853	0.909	27.660	-11.134	-11.134	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.967	-0.978	28.930	9.822	9.822	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.868	0.939	29.136	-11.236	-11.236	0.000	0.000	0.000	0.000
24	A	25	TYR	0	-0.027	-0.025	31.606	-0.407	-0.407	0.000	0.000	0.000	0.000
25	A	26	SER	0	0.037	0.047	33.781	-0.193	-0.193	0.000	0.000	0.000	0.000
26	A	27	GLN	0	-0.028	-0.020	34.608	-0.234	-0.234	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.031	-0.018	36.226	-0.252	-0.252	0.000	0.000	0.000	0.000
28	A	29	LYS	1	1.041	1.005	35.344	-8.016	-8.016	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.928	0.979	35.389	-7.756	-7.756	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.017	0.014	32.042	0.124	0.124	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.006	0.003	30.874	0.463	0.463	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.071	0.041	30.589	0.337	0.337	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.886	0.941	31.942	-8.764	-8.764	0.000	0.000	0.000	0.000
34	A	35	TYR	0	0.007	-0.023	23.286	0.282	0.282	0.000	0.000	0.000	0.000
35	A	36	SER	0	0.047	0.025	27.139	0.645	0.645	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.047	-0.018	27.525	0.213	0.213	0.000	0.000	0.000	0.000
37	A	38	TYR	0	-0.044	-0.041	28.308	0.010	0.010	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.062	0.034	23.425	0.301	0.301	0.000	0.000	0.000	0.000
39	A	40	GLH	0	-0.116	-0.069	23.764	0.649	0.649	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.915	0.954	25.672	-10.045	-10.045	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.033	0.030	23.306	-0.094	-0.094	0.000	0.000	0.000	0.000
42	A	43	PRO	0	0.021	0.004	20.904	0.059	0.059	0.000	0.000	0.000	0.000
43	A	44	THR	0	0.019	0.005	22.498	0.219	0.219	0.000	0.000	0.000	0.000
44	A	45	ILE	0	0.004	0.011	25.655	-0.230	-0.230	0.000	0.000	0.000	0.000
45	A	46	ILE	0	0.013	0.013	20.009	-0.082	-0.082	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.043	-0.019	20.417	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.077	-0.038	23.561	-0.394	-0.394	0.000	0.000	0.000	0.000
48	A	49	ASN	0	-0.051	-0.023	26.197	-0.327	-0.327	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.056	0.042	23.084	-0.119	-0.119	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.032	0.012	17.801	-0.481	-0.481	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.050	0.024	21.968	-0.244	-0.244	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.047	0.016	24.239	-0.361	-0.361	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.002	-0.010	24.007	-0.471	-0.471	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.003	-0.001	21.210	-0.344	-0.344	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.033	0.013	25.581	-0.374	-0.374	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.016	-0.002	28.729	-0.527	-0.527	0.000	0.000	0.000	0.000
57	A	58	PHE	0	0.017	0.010	23.871	-0.369	-0.369	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.047	0.028	28.709	-0.381	-0.381	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.130	-0.078	31.274	-0.485	-0.485	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.888	0.952	32.931	-9.644	-9.644	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.090	-0.017	30.969	-0.215	-0.215	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.896	-0.934	35.469	7.714	7.714	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.808	0.915	35.292	-8.855	-8.855	0.000	0.000	0.000	0.000
64	A	65	PRO	0	-0.013	-0.019	39.570	-0.187	-0.187	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.012	-0.027	33.196	0.046	0.046	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.914	-0.948	34.829	8.849	8.849	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.821	-0.930	31.119	10.518	10.518	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.039	-0.017	29.984	0.092	0.092	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.812	-0.866	25.943	13.197	13.197	0.000	0.000	0.000	0.000
70	A	71	TYR	0	-0.070	-0.079	20.280	-0.281	-0.281	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.860	0.912	22.808	-13.304	-13.304	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.025	-0.009	25.781	-0.162	-0.162	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.022	0.019	27.871	-0.385	-0.385	0.000	0.000	0.000	0.000
74	A	75	ASN	0	0.080	0.029	29.052	0.503	0.503	0.000	0.000	0.000	0.000
75	A	76	PRO	0	-0.028	-0.023	28.021	-0.320	-0.320	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.842	-0.941	30.922	10.013	10.013	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.097	-0.034	33.809	-0.340	-0.340	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.020	0.015	32.596	-0.179	-0.179	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.070	0.030	36.984	-0.040	-0.040	0.000	0.000	0.000	0.000
80	A	81	ASN	0	-0.021	-0.026	38.167	0.010	0.010	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.017	0.000	36.294	0.185	0.185	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.915	-0.957	34.512	9.182	9.182	0.000	0.000	0.000	0.000
83	A	84	ASN	0	0.038	-0.002	33.503	0.219	0.219	0.000	0.000	0.000	0.000
84	A	85	ILE	0	0.030	0.039	32.266	0.282	0.282	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.007	0.001	30.188	0.397	0.397	0.000	0.000	0.000	0.000
86	A	87	TYR	0	-0.027	-0.030	28.770	0.537	0.537	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.025	0.041	28.297	0.431	0.431	0.000	0.000	0.000	0.000
88	A	89	PHE	0	0.002	-0.012	26.470	0.440	0.440	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.037	-0.004	22.936	0.610	0.610	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.019	-0.045	23.354	0.813	0.813	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.887	0.953	23.277	-11.679	-11.679	0.000	0.000	0.000	0.000
92	A	93	HIS	0	0.022	0.027	20.702	0.818	0.818	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.006	0.006	17.742	0.917	0.917	0.000	0.000	0.000	0.000
94	A	95	SER	0	0.022	-0.002	18.210	1.017	1.017	0.000	0.000	0.000	0.000
95	A	96	THR	0	-0.011	-0.014	17.866	0.309	0.309	0.000	0.000	0.000	0.000
96	A	97	TRP	0	-0.055	-0.040	10.074	0.014	0.014	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.026	-0.001	13.944	1.438	1.438	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.018	0.013	14.749	1.055	1.055	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.904	-0.924	15.297	16.092	16.092	0.000	0.000	0.000	0.000
100	A	101	GLY	0	-0.006	0.021	11.791	0.833	0.833	0.000	0.000	0.000	0.000
101	A	102	ASN	0	-0.085	-0.070	11.741	-3.487	-3.487	0.000	0.000	0.000	0.000
102	A	103	GLY	0	-0.002	0.007	13.447	-1.128	-1.128	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.913	0.934	12.840	-15.501	-15.501	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.922	-0.960	13.368	19.279	19.279	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.075	-0.011	10.729	1.225	1.225	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.026	0.011	5.507	-0.025	-0.025	0.000	0.000	0.000	0.000
107	A	108	PHE	0	-0.005	-0.003	5.757	5.845	5.845	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.023	-0.004	7.827	-2.754	-2.754	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.049	0.034	10.342	-2.529	-2.529	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.052	-0.035	9.132	1.965	1.965	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.054	-0.034	12.562	-0.540	-0.540	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.023	-0.016	15.107	-0.738	-0.738	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.017	0.013	16.578	-1.011	-1.011	0.000	0.000	0.000	0.000
114	A	115	GLH	0	-0.142	-0.098	19.122	-0.658	-0.658	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.787	-0.910	20.374	13.766	13.766	0.000	0.000	0.000	0.000
116	A	117	PRO	0	0.014	-0.005	18.917	-0.107	-0.107	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.009	0.021	20.733	0.078	0.078	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.873	0.925	23.865	-12.418	-12.418	0.000	0.000	0.000	0.000
119	A	120	TYR	0	0.010	0.005	15.143	-0.207	-0.207	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.017	-0.030	19.738	0.119	0.119	0.000	0.000	0.000	0.000
121	A	122	MET	0	-0.066	-0.029	21.576	-0.317	-0.317	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.815	-0.850	23.008	12.692	12.692	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.895	0.977	18.185	-15.544	-15.544	0.000	0.000	0.000	0.000
124	A	125	THR	0	0.053	0.024	18.370	-0.334	-0.334	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.042	0.013	19.374	0.554	0.554	0.000	0.000	0.000	0.000
126	A	127	ILE	0	0.014	0.003	15.076	0.271	0.271	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.833	-0.913	14.773	21.317	21.317	0.000	0.000	0.000	0.000
128	A	129	VAL	0	-0.046	-0.022	15.374	0.843	0.843	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.009	-0.002	16.489	0.300	0.300	0.000	0.000	0.000	0.000
130	A	131	ILE	0	0.050	0.027	10.292	0.421	0.421	0.000	0.000	0.000	0.000
131	A	132	SER	0	0.022	0.000	12.340	1.327	1.327	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.089	-0.053	14.273	-0.620	-0.620	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.944	-0.965	10.535	28.159	28.159	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.728	-0.824	9.066	33.503	33.503	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.012	-0.016	12.144	-0.570	-0.570	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.011	-0.011	15.680	-0.957	-0.957	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.014	0.010	11.768	-0.342	-0.342	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.012	-0.001	13.461	-0.776	-0.776	0.000	0.000	0.000	0.000
139	A	140	LEU	0	0.015	0.003	15.135	-1.325	-1.325	0.000	0.000	0.000	0.000
140	A	141	ASN	0	-0.040	-0.012	16.082	-2.023	-2.023	0.000	0.000	0.000	0.000
141	A	142	TRP	0	-0.031	-0.036	11.647	-2.675	-2.675	0.000	0.000	0.000	0.000
142	A	143	ILE	0	0.032	0.018	16.785	-0.933	-0.933	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.979	0.999	19.909	-14.837	-14.837	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.796	0.904	14.978	-20.211	-20.211	0.000	0.000	0.000	0.000
145	A	146	PHE	0	0.050	0.018	16.411	-0.597	-0.597	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.028	0.016	21.715	-0.562	-0.562	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.929	0.967	21.873	-14.381	-14.381	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.056	-0.018	23.413	-0.389	-0.389	0.000	0.000	0.000	0.000
149	A	150	MET	0	-0.067	-0.016	23.688	-0.235	-0.235	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.031	-0.015	26.786	-0.392	-0.392	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.917	-0.961	29.253	8.908	8.908	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.884	-0.948	30.689	10.539	10.539	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASP)