FMO DATABASE

FMODB ID: KGLJ3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1215714.840583
FMO2-HF: Nuclear repulsion	1163130.803018
FMO2-HF: Total energy	-52584.037564
FMO2-MP2: Total energy	-52739.3668

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.
-13.011	-5.968	9.347	-4.861	-11.527	-0.027

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 : -0.016 / 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	160	ASP	-1	-0.703	-0.812	2.904	-2.872	-0.169	0.399	-1.299	-1.802	-0.001
4	A	161	HIS	1	0.835	0.905	3.727	-1.304	-1.046	0.001	-0.041	-0.218	0.000
5	A	162	GLY	0	0.036	0.043	6.859	0.030	0.030	0.000	0.000	0.000	0.000
6	A	163	PRO	0	-0.001	0.002	9.623	0.051	0.051	0.000	0.000	0.000	0.000
7	A	164	ARG	1	0.905	0.947	10.819	-0.163	-0.163	0.000	0.000	0.000	0.000
8	A	165	PRO	0	0.042	0.015	11.838	-0.040	-0.040	0.000	0.000	0.000	0.000
9	A	166	PHE	0	-0.018	-0.015	4.910	0.094	0.094	0.000	0.000	0.000	0.000
10	A	167	VAL	0	0.026	0.011	10.002	-0.069	-0.069	0.000	0.000	0.000	0.000
11	A	168	VAL	0	0.000	0.003	4.248	0.021	0.111	-0.001	-0.008	-0.082	0.000
12	A	169	ASN	0	0.018	0.008	7.586	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	170	ILE	0	0.016	-0.001	6.058	-0.213	-0.213	0.000	0.000	0.000	0.000
14	A	171	GLU	-1	-0.767	-0.842	7.087	-0.688	-0.688	0.000	0.000	0.000	0.000
15	A	172	ASP	-1	-0.807	-0.894	8.069	-0.769	-0.769	0.000	0.000	0.000	0.000
16	A	173	GLU	-1	-0.852	-0.920	2.448	-6.075	-4.504	2.671	-1.583	-2.659	-0.019
17	A	174	THR	0	-0.059	-0.046	4.317	-0.565	-0.447	-0.001	-0.020	-0.097	0.000
18	A	175	LYS	1	0.800	0.902	6.249	0.577	0.577	0.000	0.000	0.000	0.000
19	A	176	ARG	1	0.765	0.849	3.917	1.441	1.620	0.000	-0.033	-0.146	0.000
20	A	177	ASN	0	0.011	0.011	4.149	-0.194	-0.080	-0.001	-0.016	-0.096	0.000
21	A	178	ARG	1	0.821	0.889	5.875	0.958	0.958	0.000	0.000	0.000	0.000
22	A	179	ALA	0	0.003	0.030	6.974	0.175	0.175	0.000	0.000	0.000	0.000
23	A	180	PHE	0	-0.026	-0.011	8.676	-0.061	-0.061	0.000	0.000	0.000	0.000
24	A	181	ARG	1	0.948	0.961	8.581	0.498	0.498	0.000	0.000	0.000	0.000
25	A	182	ARG	1	0.761	0.867	2.230	0.919	1.375	1.901	-0.534	-1.823	0.001
26	A	183	ALA	0	0.017	0.017	4.786	-0.281	-0.116	-0.001	-0.021	-0.142	0.000
27	A	184	LEU	0	-0.017	-0.008	2.309	-1.899	-1.100	3.323	-1.130	-2.993	-0.006
28	A	185	TRP	0	-0.047	-0.038	3.712	0.213	0.207	0.006	0.134	-0.134	0.000
29	A	186	THR	0	0.003	-0.014	7.107	-0.044	-0.044	0.000	0.000	0.000	0.000
30	A	187	GLY	0	-0.040	-0.029	10.080	0.066	0.066	0.000	0.000	0.000	0.000
31	A	188	ASP	-1	-0.938	-0.971	13.334	-0.054	-0.054	0.000	0.000	0.000	0.000
32	A	189	HIS	0	-0.002	0.003	16.476	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	190	LEU	0	-0.012	-0.003	12.330	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	191	GLN	0	-0.017	-0.031	9.852	0.026	0.026	0.000	0.000	0.000	0.000
35	A	192	VAL	0	0.000	0.014	6.737	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	193	THR	0	-0.041	-0.032	5.809	-0.050	-0.050	0.000	0.000	0.000	0.000
37	A	194	LEU	0	0.008	0.003	2.442	-0.919	-0.323	1.050	-0.310	-1.335	-0.002
38	A	195	MET	0	-0.018	-0.013	6.095	0.093	0.093	0.000	0.000	0.000	0.000
39	A	196	SER	0	-0.016	-0.003	9.219	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	197	ILE	0	0.019	0.038	11.105	0.048	0.048	0.000	0.000	0.000	0.000
41	A	198	GLN	0	0.100	0.037	14.730	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	199	VAL	0	0.005	0.001	17.073	0.010	0.010	0.000	0.000	0.000	0.000
43	A	200	GLY	0	0.004	0.006	20.352	0.013	0.013	0.000	0.000	0.000	0.000
44	A	201	GLU	-1	-0.902	-0.938	16.344	-0.354	-0.354	0.000	0.000	0.000	0.000
45	A	202	ASP	-1	-0.772	-0.883	19.466	-0.226	-0.226	0.000	0.000	0.000	0.000
46	A	203	ILE	0	0.022	0.018	15.350	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	204	GLY	0	-0.033	-0.032	17.729	0.002	0.002	0.000	0.000	0.000	0.000
48	A	205	LEU	0	-0.098	-0.035	21.039	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	206	GLU	-1	-0.837	-0.912	19.497	-0.191	-0.191	0.000	0.000	0.000	0.000
50	A	207	ILE	0	-0.061	-0.042	22.771	0.006	0.006	0.000	0.000	0.000	0.000
51	A	208	HIS	0	0.064	0.033	18.395	0.012	0.012	0.000	0.000	0.000	0.000
52	A	209	PRO	0	-0.021	-0.012	22.498	0.002	0.002	0.000	0.000	0.000	0.000
53	A	210	HIS	0	-0.015	-0.009	23.097	0.009	0.009	0.000	0.000	0.000	0.000
54	A	211	LEU	0	-0.044	-0.018	17.779	0.002	0.002	0.000	0.000	0.000	0.000
55	A	212	ASP	-1	-0.818	-0.888	20.376	-0.151	-0.151	0.000	0.000	0.000	0.000
56	A	213	GLN	0	0.005	-0.013	15.112	-0.054	-0.054	0.000	0.000	0.000	0.000
57	A	214	PHE	0	0.013	0.009	14.062	0.018	0.018	0.000	0.000	0.000	0.000
58	A	215	LEU	0	-0.033	-0.021	13.751	-0.047	-0.047	0.000	0.000	0.000	0.000
59	A	216	ARG	1	0.799	0.891	12.949	0.421	0.421	0.000	0.000	0.000	0.000
60	A	217	VAL	0	0.023	0.018	12.780	-0.089	-0.089	0.000	0.000	0.000	0.000
61	A	218	GLU	-1	-0.863	-0.956	10.014	-0.490	-0.490	0.000	0.000	0.000	0.000
62	A	219	GLU	-1	-0.860	-0.923	12.990	-0.402	-0.402	0.000	0.000	0.000	0.000
63	A	220	GLY	0	-0.023	-0.003	14.825	-0.029	-0.029	0.000	0.000	0.000	0.000
64	A	221	ARG	1	0.752	0.830	17.790	0.202	0.202	0.000	0.000	0.000	0.000
65	A	222	GLY	0	0.047	0.018	20.030	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	223	LEU	0	-0.037	0.001	21.136	0.016	0.016	0.000	0.000	0.000	0.000
67	A	224	VAL	0	-0.001	0.001	20.799	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	225	GLN	0	-0.025	-0.022	23.196	0.012	0.012	0.000	0.000	0.000	0.000
69	A	226	MET	0	0.007	-0.004	23.580	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	227	GLY	0	-0.009	0.002	26.589	0.009	0.009	0.000	0.000	0.000	0.000
71	A	228	HIS	0	0.027	0.014	29.070	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	229	ARG	1	0.784	0.849	31.747	0.087	0.087	0.000	0.000	0.000	0.000
73	A	230	GLN	0	-0.004	0.003	28.843	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	231	ASP	-1	-0.820	-0.873	30.622	-0.093	-0.093	0.000	0.000	0.000	0.000
75	A	232	ASN	0	-0.020	-0.014	32.771	0.001	0.001	0.000	0.000	0.000	0.000
76	A	233	LEU	0	-0.003	0.012	26.879	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	234	HIS	0	0.049	0.018	30.449	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	235	PHE	0	-0.045	-0.003	24.983	0.004	0.004	0.000	0.000	0.000	0.000
79	A	236	GLN	0	0.008	-0.018	28.133	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	237	GLU	-1	-0.871	-0.919	26.018	-0.133	-0.133	0.000	0.000	0.000	0.000
81	A	238	GLU	-1	-0.796	-0.871	24.651	-0.191	-0.191	0.000	0.000	0.000	0.000
82	A	239	VAL	0	-0.055	-0.014	19.659	0.001	0.001	0.000	0.000	0.000	0.000
83	A	240	PHE	0	-0.013	-0.018	20.327	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	241	ASP	-1	-0.781	-0.907	17.294	-0.315	-0.315	0.000	0.000	0.000	0.000
85	A	242	ASP	-1	-0.855	-0.922	16.910	-0.254	-0.254	0.000	0.000	0.000	0.000
86	A	243	TYR	0	-0.040	-0.003	18.261	0.020	0.020	0.000	0.000	0.000	0.000
87	A	244	ALA	0	-0.022	-0.017	17.402	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	245	ILE	0	-0.028	-0.010	17.522	0.025	0.025	0.000	0.000	0.000	0.000
89	A	246	LEU	0	-0.006	-0.006	18.512	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	247	ILE	0	-0.009	-0.013	18.836	0.011	0.011	0.000	0.000	0.000	0.000
91	A	248	PRO	0	0.011	0.017	21.174	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	249	ALA	0	0.056	0.032	23.741	0.000	0.000	0.000	0.000	0.000	0.000
93	A	250	GLY	0	-0.062	-0.034	24.572	0.010	0.010	0.000	0.000	0.000	0.000
94	A	251	THR	0	-0.062	-0.033	24.424	0.008	0.008	0.000	0.000	0.000	0.000
95	A	252	TRP	0	0.029	0.023	24.575	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	253	HIS	0	-0.027	-0.038	19.687	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	254	ASN	0	0.020	-0.001	21.045	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	255	VAL	0	0.014	0.008	18.068	0.006	0.006	0.000	0.000	0.000	0.000
99	A	256	ARG	1	0.865	0.923	19.468	0.173	0.173	0.000	0.000	0.000	0.000
100	A	257	ASN	0	-0.036	-0.017	17.751	0.018	0.018	0.000	0.000	0.000	0.000
101	A	258	THR	0	-0.048	-0.032	20.260	0.015	0.015	0.000	0.000	0.000	0.000
102	A	259	GLY	0	0.029	0.023	21.265	0.018	0.018	0.000	0.000	0.000	0.000
103	A	260	ASN	0	-0.031	-0.028	21.901	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	261	ARG	1	0.884	0.927	16.909	0.302	0.302	0.000	0.000	0.000	0.000
105	A	262	PRO	0	-0.039	-0.021	13.765	0.011	0.011	0.000	0.000	0.000	0.000
106	A	263	LEU	0	-0.007	0.023	14.802	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	264	LYS	1	0.823	0.931	9.484	0.780	0.780	0.000	0.000	0.000	0.000
108	A	265	LEU	0	0.041	0.014	10.537	0.080	0.080	0.000	0.000	0.000	0.000
109	A	266	TYR	0	-0.003	-0.004	8.022	-0.134	-0.134	0.000	0.000	0.000	0.000
110	A	267	SER	0	-0.022	-0.015	9.221	0.128	0.128	0.000	0.000	0.000	0.000
111	A	268	ILE	0	-0.003	-0.013	9.931	-0.072	-0.072	0.000	0.000	0.000	0.000
112	A	269	TYR	0	-0.017	0.001	11.361	0.022	0.022	0.000	0.000	0.000	0.000
113	A	270	ALA	0	0.033	0.014	14.629	0.001	0.001	0.000	0.000	0.000	0.000
114	A	271	PRO	0	0.041	0.013	17.432	0.010	0.010	0.000	0.000	0.000	0.000
115	A	272	PRO	0	-0.040	-0.024	13.822	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	273	GLN	0	0.034	0.030	14.095	0.033	0.033	0.000	0.000	0.000	0.000
117	A	274	HIS	0	-0.042	-0.018	11.167	0.008	0.008	0.000	0.000	0.000	0.000
118	A	275	PRO	0	0.025	0.020	12.086	0.014	0.014	0.000	0.000	0.000	0.000
119	A	276	HIS	0	0.008	0.007	8.785	-0.118	-0.118	0.000	0.000	0.000	0.000
120	A	277	GLY	0	-0.023	-0.019	6.235	0.036	0.036	0.000	0.000	0.000	0.000
121	A	278	THR	0	-0.047	-0.030	7.264	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	279	VAL	0	-0.017	-0.018	5.819	-0.230	-0.230	0.000	0.000	0.000	0.000
123	A	280	HIS	0	0.019	0.015	8.187	0.101	0.101	0.000	0.000	0.000	0.000
124	A	281	GLU	-1	-0.748	-0.861	8.011	-1.022	-1.022	0.000	0.000	0.000	0.000
125	A	282	THR	0	0.022	-0.001	10.724	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	283	LYS	1	0.919	0.951	14.120	0.263	0.263	0.000	0.000	0.000	0.000
127	A	284	ALA	0	-0.004	-0.004	16.647	0.019	0.019	0.000	0.000	0.000	0.000
128	A	285	ILE	0	-0.012	-0.001	13.466	0.017	0.017	0.000	0.000	0.000	0.000
129	A	286	ALA	0	0.016	0.011	14.236	0.009	0.009	0.000	0.000	0.000	0.000
130	A	287	MET	0	-0.053	-0.024	15.630	0.025	0.025	0.000	0.000	0.000	0.000
131	A	288	ALA	0	-0.025	0.005	18.742	0.019	0.019	0.000	0.000	0.000	0.000
132	A	289	ALA	0	-0.080	-0.037	15.704	0.030	0.030	0.000	0.000	0.000	0.000

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