FMO DATABASE

FMODB ID: R8G68

Calculation Name: 2OA2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OA2

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K9C9

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	132
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1213923.800619
FMO2-HF: Nuclear repulsion	1161340.432915
FMO2-HF: Total energy	-52583.367704
FMO2-MP2: Total energy	-52738.679753

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:158:VAL)

Summations of interaction energy for fragment #1(A:158:VAL)

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.
-11.067	-7.392	13.893	-5.406	-12.164	-0.031

Interaction energy analysis for fragmet #1(A:158:VAL)

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 : -0.006

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	160	ASP	-1	-0.665	-0.805	3.021	-2.672	0.141	0.200	-1.387	-1.625	0.000
4	A	161	HIS	1	0.835	0.905	3.215	-2.253	-1.873	0.017	-0.109	-0.288	0.001
5	A	162	GLY	0	0.024	0.044	6.952	-0.003	-0.003	0.000	0.000	0.000	0.000
6	A	163	PRO	0	-0.006	-0.010	9.679	0.053	0.053	0.000	0.000	0.000	0.000
7	A	164	ARG	1	0.912	0.957	10.633	-0.346	-0.346	0.000	0.000	0.000	0.000
8	A	165	PRO	0	0.054	0.018	11.734	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	166	PHE	0	-0.022	-0.015	4.659	0.032	0.115	-0.001	-0.003	-0.079	0.000
10	A	167	VAL	0	0.026	0.018	10.178	-0.097	-0.097	0.000	0.000	0.000	0.000
11	A	168	VAL	0	0.000	0.001	4.112	0.050	0.155	-0.001	-0.011	-0.093	0.000
12	A	169	ASN	0	0.025	0.018	7.106	-0.116	-0.116	0.000	0.000	0.000	0.000
13	A	170	ILE	0	0.064	0.021	6.229	-0.268	-0.268	0.000	0.000	0.000	0.000
14	A	171	GLU	-1	-0.780	-0.848	7.434	-0.765	-0.765	0.000	0.000	0.000	0.000
15	A	172	ASP	-1	-0.803	-0.897	7.587	-0.998	-0.998	0.000	0.000	0.000	0.000
16	A	173	GLU	-1	-0.846	-0.929	2.301	-5.645	-6.420	6.750	-2.174	-3.801	-0.029
17	A	174	THR	0	-0.061	-0.036	4.199	-0.585	-0.485	-0.001	-0.019	-0.081	0.000
18	A	175	LYS	1	0.850	0.907	6.457	0.598	0.598	0.000	0.000	0.000	0.000
19	A	176	ARG	1	0.762	0.859	3.152	2.210	2.625	0.017	-0.123	-0.309	0.000
20	A	177	ASN	0	-0.009	0.000	4.266	-0.149	-0.058	-0.001	-0.011	-0.079	0.000
21	A	178	ARG	1	0.838	0.912	5.847	1.165	1.165	0.000	0.000	0.000	0.000
22	A	179	ALA	0	0.026	0.037	7.202	0.182	0.182	0.000	0.000	0.000	0.000
23	A	180	PHE	0	0.016	0.011	8.922	-0.068	-0.068	0.000	0.000	0.000	0.000
24	A	181	ARG	1	0.929	0.957	8.793	0.425	0.425	0.000	0.000	0.000	0.000
25	A	182	ARG	1	0.899	0.960	2.245	1.049	1.352	2.475	-0.632	-2.146	0.001
26	A	183	ALA	0	0.026	0.018	4.927	-0.257	-0.129	-0.001	-0.010	-0.117	0.000
27	A	184	LEU	0	-0.038	-0.019	2.323	-0.129	-0.881	3.905	-0.737	-2.417	-0.002
28	A	185	TRP	0	-0.070	-0.048	3.883	0.135	0.202	0.001	0.042	-0.110	0.000
29	A	186	THR	0	0.013	0.007	7.121	-0.084	-0.084	0.000	0.000	0.000	0.000
30	A	187	GLY	0	-0.017	-0.016	10.299	0.069	0.069	0.000	0.000	0.000	0.000
31	A	188	ASP	-1	-0.910	-0.949	13.408	0.016	0.016	0.000	0.000	0.000	0.000
32	A	189	HIS	0	-0.040	-0.028	16.489	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	190	LEU	0	0.016	0.007	12.199	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	191	GLN	0	-0.021	-0.032	9.983	0.014	0.014	0.000	0.000	0.000	0.000
35	A	192	VAL	0	0.001	0.015	6.954	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	193	THR	0	-0.037	-0.022	6.332	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	194	LEU	0	-0.009	-0.008	2.665	-0.990	-0.273	0.533	-0.232	-1.019	-0.002
38	A	195	MET	0	-0.007	-0.007	6.295	0.088	0.088	0.000	0.000	0.000	0.000
39	A	196	SER	0	-0.014	-0.002	9.379	-0.034	-0.034	0.000	0.000	0.000	0.000
40	A	197	ILE	0	0.006	0.016	11.329	0.046	0.046	0.000	0.000	0.000	0.000
41	A	198	GLN	0	-0.001	-0.013	14.671	-0.053	-0.053	0.000	0.000	0.000	0.000
42	A	199	VAL	0	0.017	0.001	17.491	0.017	0.017	0.000	0.000	0.000	0.000
43	A	200	GLY	0	-0.013	0.000	20.571	0.010	0.010	0.000	0.000	0.000	0.000
44	A	201	GLU	-1	-0.902	-0.937	16.609	-0.365	-0.365	0.000	0.000	0.000	0.000
45	A	202	ASP	-1	-0.822	-0.913	19.816	-0.232	-0.232	0.000	0.000	0.000	0.000
46	A	203	ILE	0	0.000	-0.009	15.453	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	204	GLY	0	-0.043	-0.026	17.959	0.003	0.003	0.000	0.000	0.000	0.000
48	A	205	LEU	0	-0.074	-0.032	20.924	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	206	GLU	-1	-0.859	-0.908	20.180	-0.162	-0.162	0.000	0.000	0.000	0.000
50	A	207	ILE	0	-0.058	-0.048	22.869	0.004	0.004	0.000	0.000	0.000	0.000
51	A	208	HIS	0	0.057	0.023	18.556	0.012	0.012	0.000	0.000	0.000	0.000
52	A	209	PRO	0	-0.009	-0.012	22.852	0.002	0.002	0.000	0.000	0.000	0.000
53	A	210	HIS	0	-0.023	-0.013	23.343	0.008	0.008	0.000	0.000	0.000	0.000
54	A	211	LEU	0	-0.030	-0.007	17.888	0.002	0.002	0.000	0.000	0.000	0.000
55	A	212	ASP	-1	-0.831	-0.895	20.638	-0.129	-0.129	0.000	0.000	0.000	0.000
56	A	213	GLN	0	-0.002	-0.007	15.005	-0.061	-0.061	0.000	0.000	0.000	0.000
57	A	214	PHE	0	-0.005	-0.001	14.393	0.019	0.019	0.000	0.000	0.000	0.000
58	A	215	LEU	0	-0.010	-0.005	14.048	-0.042	-0.042	0.000	0.000	0.000	0.000
59	A	216	ARG	1	0.896	0.972	13.353	0.419	0.419	0.000	0.000	0.000	0.000
60	A	217	VAL	0	0.010	0.006	13.135	-0.095	-0.095	0.000	0.000	0.000	0.000
61	A	218	GLU	-1	-0.891	-0.974	10.312	-0.507	-0.507	0.000	0.000	0.000	0.000
62	A	219	GLU	-1	-0.970	-0.991	13.277	-0.486	-0.486	0.000	0.000	0.000	0.000
63	A	220	GLY	0	-0.024	-0.005	14.938	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	221	ARG	1	0.872	0.927	17.792	0.227	0.227	0.000	0.000	0.000	0.000
65	A	222	GLY	0	0.020	0.006	20.519	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	223	LEU	0	-0.047	-0.007	21.413	0.017	0.017	0.000	0.000	0.000	0.000
67	A	224	VAL	0	0.008	0.006	20.904	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	225	GLN	0	-0.016	-0.002	23.389	0.009	0.009	0.000	0.000	0.000	0.000
69	A	226	MET	0	0.005	-0.005	24.012	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	227	GLY	0	-0.007	-0.001	26.876	0.008	0.008	0.000	0.000	0.000	0.000
71	A	228	HIS	0	0.052	0.037	29.089	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	229	ARG	1	0.857	0.922	31.738	0.082	0.082	0.000	0.000	0.000	0.000
73	A	230	GLN	0	0.007	0.009	29.290	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	231	ASP	-1	-0.872	-0.934	31.045	-0.090	-0.090	0.000	0.000	0.000	0.000
75	A	232	ASN	0	-0.011	-0.006	32.988	0.000	0.000	0.000	0.000	0.000	0.000
76	A	233	LEU	0	-0.004	0.005	27.299	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	234	HIS	0	0.026	0.009	30.787	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	235	PHE	0	-0.032	0.009	25.638	0.003	0.003	0.000	0.000	0.000	0.000
79	A	236	GLN	0	0.003	-0.037	28.029	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	237	GLU	-1	-0.879	-0.925	25.998	-0.133	-0.133	0.000	0.000	0.000	0.000
81	A	238	GLU	-1	-0.897	-0.948	25.073	-0.189	-0.189	0.000	0.000	0.000	0.000
82	A	239	VAL	0	-0.061	-0.017	19.813	0.000	0.000	0.000	0.000	0.000	0.000
83	A	240	PHE	0	-0.003	-0.010	20.436	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	241	ASP	-1	-0.806	-0.922	17.271	-0.340	-0.340	0.000	0.000	0.000	0.000
85	A	242	ASP	-1	-0.913	-0.973	17.101	-0.241	-0.241	0.000	0.000	0.000	0.000
86	A	243	TYR	0	-0.070	-0.026	18.586	0.028	0.028	0.000	0.000	0.000	0.000
87	A	244	ALA	0	-0.008	-0.010	17.776	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	245	ILE	0	-0.035	-0.012	17.854	0.025	0.025	0.000	0.000	0.000	0.000
89	A	246	LEU	0	-0.002	-0.009	18.841	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	247	ILE	0	-0.024	-0.021	18.696	0.009	0.009	0.000	0.000	0.000	0.000
91	A	248	PRO	0	-0.025	0.007	21.634	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	249	ALA	0	0.073	0.024	23.947	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	250	GLY	0	-0.072	-0.041	24.745	0.008	0.008	0.000	0.000	0.000	0.000
94	A	251	THR	0	-0.040	0.001	25.450	0.007	0.007	0.000	0.000	0.000	0.000
95	A	252	TRP	0	0.017	0.001	24.799	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	253	HIS	0	-0.037	-0.044	19.916	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	254	ASN	0	0.013	-0.009	21.409	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	255	VAL	0	0.026	0.019	17.898	0.005	0.005	0.000	0.000	0.000	0.000
99	A	256	ARG	1	0.892	0.928	19.710	0.174	0.174	0.000	0.000	0.000	0.000
100	A	257	ASN	0	-0.011	-0.004	18.113	0.021	0.021	0.000	0.000	0.000	0.000
101	A	258	THR	0	-0.011	-0.006	20.526	0.013	0.013	0.000	0.000	0.000	0.000
102	A	259	GLY	0	-0.003	0.002	21.652	0.021	0.021	0.000	0.000	0.000	0.000
103	A	260	ASN	0	-0.024	-0.017	22.046	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	261	ARG	1	0.968	0.981	16.773	0.331	0.331	0.000	0.000	0.000	0.000
105	A	262	PRO	0	-0.045	-0.033	14.023	0.011	0.011	0.000	0.000	0.000	0.000
106	A	263	LEU	0	0.020	0.037	15.289	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	264	LYS	1	0.841	0.939	9.516	0.890	0.890	0.000	0.000	0.000	0.000
108	A	265	LEU	0	0.045	0.019	10.889	0.077	0.077	0.000	0.000	0.000	0.000
109	A	266	TYR	0	-0.028	-0.012	8.249	-0.132	-0.132	0.000	0.000	0.000	0.000
110	A	267	SER	0	-0.043	-0.030	9.481	0.112	0.112	0.000	0.000	0.000	0.000
111	A	268	ILE	0	0.000	-0.012	10.326	-0.044	-0.044	0.000	0.000	0.000	0.000
112	A	269	TYR	0	0.026	0.018	11.752	0.005	0.005	0.000	0.000	0.000	0.000
113	A	270	ALA	0	0.009	0.021	15.029	0.011	0.011	0.000	0.000	0.000	0.000
114	A	271	PRO	0	0.055	0.005	17.890	0.003	0.003	0.000	0.000	0.000	0.000
115	A	272	PRO	0	-0.055	-0.033	14.008	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	273	GLN	0	0.046	0.040	14.437	0.027	0.027	0.000	0.000	0.000	0.000
117	A	274	HIS	0	-0.071	-0.039	11.385	0.018	0.018	0.000	0.000	0.000	0.000
118	A	275	PRO	0	0.025	0.021	12.736	0.019	0.019	0.000	0.000	0.000	0.000
119	A	276	HIS	0	0.014	0.011	9.194	-0.104	-0.104	0.000	0.000	0.000	0.000
120	A	277	GLY	0	-0.027	-0.026	6.834	0.026	0.026	0.000	0.000	0.000	0.000
121	A	278	THR	0	-0.047	-0.027	7.789	-0.047	-0.047	0.000	0.000	0.000	0.000
122	A	279	VAL	0	-0.014	-0.019	5.646	-0.177	-0.177	0.000	0.000	0.000	0.000
123	A	280	HIS	0	0.012	0.018	8.163	0.079	0.079	0.000	0.000	0.000	0.000
124	A	281	GLU	-1	-0.884	-0.948	9.400	-0.851	-0.851	0.000	0.000	0.000	0.000
125	A	282	THR	0	0.032	0.007	11.296	-0.028	-0.028	0.000	0.000	0.000	0.000
126	A	283	LYS	1	0.949	0.978	14.488	0.263	0.263	0.000	0.000	0.000	0.000
127	A	284	ALA	0	-0.017	-0.009	16.601	0.022	0.022	0.000	0.000	0.000	0.000
128	A	285	ILE	0	-0.005	-0.008	13.985	0.019	0.019	0.000	0.000	0.000	0.000
129	A	286	ALA	0	0.002	0.001	14.211	0.016	0.016	0.000	0.000	0.000	0.000
130	A	287	MET	0	-0.054	-0.033	15.755	0.025	0.025	0.000	0.000	0.000	0.000
131	A	288	ALA	0	-0.035	0.004	19.091	0.021	0.021	0.000	0.000	0.000	0.000
132	A	289	ALA	0	-0.051	-0.012	16.240	0.025	0.025	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:158:VAL)