FMO DATABASE

FMODB ID: G56Q1

Calculation Name: 2O3A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O3A

Chain ID: A

ChEMBL ID:

UniProt ID: O29507

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	167
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1690552.491383
FMO2-HF: Nuclear repulsion	1625801.938685
FMO2-HF: Total energy	-64750.552698
FMO2-MP2: Total energy	-64944.113103

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:LEU)

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

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.
-21.941	-9.75	10.603	-8.207	-14.588	-0.057

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / 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	VAL	0	-0.001	-0.009	2.736	-2.484	0.495	0.452	-1.173	-2.258	0.000
4	A	4	TYR	0	-0.042	-0.036	5.156	0.148	0.228	-0.001	-0.006	-0.073	0.000
5	A	5	VAL	0	0.031	0.018	8.558	0.016	0.016	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.014	-0.005	11.159	-0.025	-0.025	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.821	0.900	13.964	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.018	-0.014	17.103	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.026	-0.008	19.568	0.012	0.012	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.052	-0.012	22.732	0.011	0.011	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.918	0.921	24.294	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.034	0.026	28.127	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.781	-0.891	30.430	0.032	0.032	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.743	0.837	30.550	-0.031	-0.031	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.737	-0.852	25.406	0.028	0.028	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.776	0.879	25.433	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.929	0.970	25.748	-0.075	-0.075	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.052	0.028	22.010	0.012	0.012	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.044	0.009	21.061	0.011	0.011	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.013	0.005	20.202	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.031	-0.022	20.109	0.010	0.010	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.051	0.046	15.909	0.025	0.025	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.027	0.014	15.703	0.025	0.025	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.007	-0.011	15.687	0.022	0.022	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.026	-0.012	14.066	0.034	0.034	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.017	-0.017	11.804	0.055	0.055	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.878	0.930	11.259	-0.176	-0.176	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.048	-0.028	12.798	0.061	0.061	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.017	-0.004	10.541	0.031	0.031	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.022	0.018	8.058	0.164	0.164	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.071	-0.035	7.280	0.085	0.085	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.925	0.966	5.711	-0.613	-0.613	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.035	0.005	9.765	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.106	-0.039	11.638	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.002	-0.012	11.395	0.012	0.012	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.032	0.000	15.958	0.015	0.015	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.841	-0.911	19.157	-0.052	-0.052	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.013	-0.014	21.391	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.873	-0.891	23.881	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.829	-0.917	25.756	0.019	0.019	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.960	0.937	26.142	0.009	0.009	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.059	0.049	27.987	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.021	0.006	22.348	0.007	0.007	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.021	-0.011	21.772	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.930	-0.948	23.736	0.037	0.037	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.017	-0.019	24.787	0.009	0.009	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.020	-0.017	18.869	0.012	0.012	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.901	0.945	21.187	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.849	-0.907	23.009	0.093	0.093	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.045	-0.026	20.269	0.009	0.009	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.014	-0.005	18.048	0.017	0.017	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.825	-0.887	20.621	0.103	0.103	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.811	0.907	23.990	-0.095	-0.095	0.000	0.000	0.000	0.000
54	A	54	TRP	0	-0.024	-0.037	21.025	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.007	0.011	20.171	0.029	0.029	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.040	0.026	16.330	0.020	0.020	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.913	-0.952	13.638	0.133	0.133	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.034	0.001	12.245	-0.043	-0.043	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.012	0.008	12.293	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.006	-0.006	15.801	0.008	0.008	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.919	0.971	17.046	0.122	0.122	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.026	0.023	18.862	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.021	-0.016	17.126	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.019	0.012	20.558	0.008	0.008	0.000	0.000	0.000	0.000
65	A	65	TRP	0	0.088	0.023	18.427	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.888	0.935	17.920	0.090	0.090	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.781	0.870	19.213	0.175	0.175	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.026	0.011	12.936	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.008	-0.017	13.197	-0.041	-0.041	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.925	0.962	15.163	0.167	0.167	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.827	-0.885	15.972	-0.230	-0.230	0.000	0.000	0.000	0.000
72	A	72	PHE	0	-0.029	0.016	6.368	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.845	-0.905	10.724	-0.656	-0.656	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.021	-0.008	7.010	-0.188	-0.188	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.031	0.005	5.568	0.186	0.186	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.811	0.896	6.904	0.499	0.499	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.007	-0.017	6.954	0.032	0.032	0.000	0.000	0.000	0.000
78	A	78	HIS	0	0.010	-0.001	9.698	0.048	0.048	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.066	-0.025	10.886	0.013	0.013	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.028	0.010	14.110	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	MET	0	0.039	0.023	17.624	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.028	-0.020	20.135	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.024	0.026	17.045	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.007	-0.003	15.189	0.016	0.016	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.008	0.011	14.666	0.010	0.010	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.063	0.028	7.970	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.051	-0.039	11.057	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	88	GLN	0	0.004	0.006	12.818	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.858	0.918	10.320	0.235	0.235	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.022	-0.002	6.237	-0.082	-0.082	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.831	-0.899	6.631	-0.269	-0.269	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.804	-0.901	7.012	-0.555	-0.555	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.019	-0.011	3.601	-0.467	-0.235	0.004	-0.040	-0.196	0.000
94	A	94	LYS	1	0.834	0.918	2.285	-2.524	-1.500	1.438	-0.947	-1.515	0.001
95	A	95	ARG	1	0.835	0.902	2.939	-1.977	-0.972	0.223	-0.236	-0.992	-0.009
96	A	96	ALA	0	-0.027	0.016	2.546	-0.267	0.294	0.383	-0.196	-0.749	0.001
97	A	97	ASP	-1	-0.856	-0.919	2.611	-7.735	-4.981	1.329	-1.775	-2.309	-0.022
98	A	98	LYS	1	0.801	0.872	2.342	-3.130	-0.995	3.661	-3.006	-2.790	-0.030
99	A	99	VAL	0	0.016	0.006	2.313	0.073	-0.110	2.197	-0.333	-1.680	0.001
100	A	100	LEU	0	-0.028	-0.007	4.372	0.083	0.105	0.000	-0.016	-0.007	0.000
101	A	101	VAL	0	-0.008	-0.010	7.568	0.024	0.024	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.003	-0.011	9.095	0.015	0.015	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.013	-0.020	12.848	0.023	0.023	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.066	0.050	15.547	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.051	-0.032	18.778	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.910	-0.964	19.839	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	LYN	0	-0.012	0.013	22.455	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.032	0.008	22.071	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	PRO	0	-0.014	-0.016	22.022	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.063	0.038	22.054	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.789	-0.884	21.777	-0.095	-0.095	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.033	-0.023	16.657	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.035	-0.028	17.048	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.937	-0.958	18.430	-0.137	-0.137	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.072	-0.040	17.045	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	116	CYS	0	-0.083	-0.022	12.908	-0.034	-0.034	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.741	-0.843	10.640	-0.487	-0.487	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.038	-0.015	9.198	0.034	0.034	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.012	0.004	12.604	0.029	0.029	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.015	-0.004	10.369	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.012	0.015	13.703	0.018	0.018	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.039	-0.026	11.928	0.018	0.018	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.002	0.003	15.924	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.023	0.004	19.272	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.031	-0.011	22.091	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.077	0.034	22.650	0.005	0.005	0.000	0.000	0.000	0.000
127	A	127	HIS	0	-0.027	-0.035	17.836	0.011	0.011	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.014	0.008	20.869	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.734	-0.883	17.741	0.075	0.075	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.039	-0.021	16.489	0.016	0.016	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.002	-0.002	16.532	0.032	0.032	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.019	-0.008	15.259	0.028	0.028	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.038	0.003	10.800	0.028	0.028	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.002	0.009	11.481	0.067	0.067	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.004	0.000	12.270	0.066	0.066	0.000	0.000	0.000	0.000
136	A	136	PHE	0	0.009	-0.001	6.120	0.091	0.091	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.018	-0.003	7.077	0.114	0.114	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.914	-0.948	7.744	0.763	0.763	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.954	0.978	8.804	-0.240	-0.240	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.054	-0.030	2.560	-0.467	-0.102	0.581	-0.150	-0.795	0.002
141	A	141	LEU	0	-0.017	-0.012	2.791	-0.705	0.465	0.337	-0.328	-1.179	-0.001
142	A	142	GLY	0	-0.018	0.011	5.002	0.083	0.130	-0.001	-0.001	-0.045	0.000
143	A	143	LYS	1	0.968	0.974	5.710	-2.708	-2.708	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.004	0.006	10.131	-0.095	-0.095	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.041	-0.025	13.093	-0.074	-0.074	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.897	-0.935	12.673	0.684	0.684	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.101	-0.032	10.358	0.016	0.016	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.043	-0.023	14.396	-0.098	-0.098	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.040	0.016	13.943	0.042	0.042	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.878	-0.946	17.745	0.286	0.286	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.914	-0.949	18.027	0.193	0.193	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.112	-0.044	21.037	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.881	0.927	22.777	-0.124	-0.124	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.047	-0.013	25.327	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.916	0.955	21.499	-0.227	-0.227	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.002	0.004	23.904	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.002	0.007	24.602	0.017	0.017	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.038	0.006	23.830	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.072	-0.043	26.760	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.890	-0.944	29.931	0.126	0.126	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.942	0.963	31.892	-0.111	-0.111	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.015	0.030	32.905	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.919	0.946	30.978	-0.112	-0.112	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.973	0.997	30.493	-0.149	-0.149	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.017	0.007	28.049	0.012	0.012	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.001	0.004	27.369	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.034	0.021	28.525	0.002	0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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