FMO DATABASE

FMODB ID: 98YQ2

Calculation Name: 3OG5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OG5

Chain ID: A

ChEMBL ID:

UniProt ID: P0A940

Base Structure: X-ray

Registration Date: 2023-09-20

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	160
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1468123.454544
FMO2-HF: Nuclear repulsion	1404104.118696
FMO2-HF: Total energy	-64019.335847
FMO2-MP2: Total energy	-64205.696409

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:262:ALA)

Summations of interaction energy for fragment #1(A:262:ALA)

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.
-2.774	1.007	0.014	-1.953	-1.843	0.002

Interaction energy analysis for fragmet #1(A:262:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.004

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	264	ASP	-1	-0.920	-0.951	3.149	-3.517	0.093	0.013	-1.873	-1.751	0.002
4	A	265	GLN	0	0.001	-0.011	3.522	-0.080	0.091	0.001	-0.080	-0.092	0.000
5	A	266	TYR	0	-0.062	-0.011	5.735	0.201	0.201	0.000	0.000	0.000	0.000
6	A	267	LYS	1	0.948	0.979	9.070	0.913	0.913	0.000	0.000	0.000	0.000
7	A	268	LEU	0	0.009	0.006	11.878	-0.035	-0.035	0.000	0.000	0.000	0.000
8	A	269	SER	0	-0.015	-0.009	13.660	0.064	0.064	0.000	0.000	0.000	0.000
9	A	270	GLY	0	0.041	-0.011	16.029	0.053	0.053	0.000	0.000	0.000	0.000
10	A	271	VAL	0	-0.024	0.001	16.385	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	272	GLU	-1	-0.922	-0.957	18.420	-0.179	-0.179	0.000	0.000	0.000	0.000
12	A	273	VAL	0	0.003	0.005	20.440	0.014	0.014	0.000	0.000	0.000	0.000
13	A	274	SER	0	-0.050	-0.022	22.651	0.008	0.008	0.000	0.000	0.000	0.000
14	A	275	GLY	0	0.033	0.015	24.676	0.005	0.005	0.000	0.000	0.000	0.000
15	A	276	ASN	0	-0.007	0.001	27.099	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	277	LEU	0	0.062	0.015	26.704	0.003	0.003	0.000	0.000	0.000	0.000
17	A	278	ALA	0	0.001	0.006	29.773	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	279	GLY	0	-0.015	-0.003	33.211	0.001	0.001	0.000	0.000	0.000	0.000
19	A	280	HIS	1	0.823	0.893	30.706	0.043	0.043	0.000	0.000	0.000	0.000
20	A	281	SER	0	0.077	0.016	28.921	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	282	ALA	0	0.008	0.022	28.596	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	283	GLU	-1	-0.789	-0.874	29.202	-0.064	-0.064	0.000	0.000	0.000	0.000
23	A	284	ILE	0	0.012	-0.007	24.160	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	285	GLU	-1	-0.878	-0.940	24.408	-0.166	-0.166	0.000	0.000	0.000	0.000
25	A	286	GLN	0	-0.025	-0.025	24.680	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	287	LEU	0	-0.065	-0.031	22.699	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	288	THR	0	-0.011	-0.005	20.413	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	289	LYS	1	0.843	0.949	19.965	0.125	0.125	0.000	0.000	0.000	0.000
29	A	290	ILE	0	-0.037	0.016	16.952	0.001	0.001	0.000	0.000	0.000	0.000
30	A	291	GLU	-1	-0.937	-0.958	18.332	-0.203	-0.203	0.000	0.000	0.000	0.000
31	A	292	PRO	0	-0.035	-0.043	18.953	-0.038	-0.038	0.000	0.000	0.000	0.000
32	A	293	GLY	0	-0.051	-0.023	17.187	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	294	GLU	-1	-0.819	-0.909	13.991	-0.411	-0.411	0.000	0.000	0.000	0.000
34	A	295	LEU	0	-0.010	-0.011	9.518	-0.025	-0.025	0.000	0.000	0.000	0.000
35	A	296	TYR	0	0.018	0.006	5.540	0.193	0.193	0.000	0.000	0.000	0.000
36	A	297	ASN	0	0.087	0.035	7.350	-0.059	-0.059	0.000	0.000	0.000	0.000
37	A	298	GLY	0	0.060	0.035	7.119	0.082	0.082	0.000	0.000	0.000	0.000
38	A	299	THR	0	0.034	0.011	8.645	0.051	0.051	0.000	0.000	0.000	0.000
39	A	300	LYS	1	0.915	0.958	11.616	0.274	0.274	0.000	0.000	0.000	0.000
40	A	301	VAL	0	0.037	0.019	10.877	0.008	0.008	0.000	0.000	0.000	0.000
41	A	302	THR	0	-0.017	0.000	12.680	0.027	0.027	0.000	0.000	0.000	0.000
42	A	303	LYS	1	0.916	0.955	15.015	0.121	0.121	0.000	0.000	0.000	0.000
43	A	304	MET	0	-0.025	-0.002	15.690	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	305	GLU	-1	-0.893	-0.951	15.905	0.004	0.004	0.000	0.000	0.000	0.000
45	A	306	ASP	-1	-0.921	-0.970	18.903	0.011	0.011	0.000	0.000	0.000	0.000
46	A	307	ASP	-1	-0.917	-0.951	20.728	-0.082	-0.082	0.000	0.000	0.000	0.000
47	A	308	ILE	0	-0.023	-0.007	20.994	0.006	0.006	0.000	0.000	0.000	0.000
48	A	309	LYS	1	0.940	0.967	20.601	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	310	LYS	1	0.970	0.990	24.988	0.053	0.053	0.000	0.000	0.000	0.000
50	A	311	LEU	0	-0.013	-0.006	26.659	0.003	0.003	0.000	0.000	0.000	0.000
51	A	312	LEU	0	0.013	0.002	26.708	0.003	0.003	0.000	0.000	0.000	0.000
52	A	313	GLY	0	0.064	0.039	29.253	0.004	0.004	0.000	0.000	0.000	0.000
53	A	314	ARG	1	0.825	0.920	31.087	0.032	0.032	0.000	0.000	0.000	0.000
54	A	315	TYR	0	-0.079	-0.056	32.321	0.003	0.003	0.000	0.000	0.000	0.000
55	A	316	GLY	0	0.065	0.048	34.612	0.001	0.001	0.000	0.000	0.000	0.000
56	A	317	TYR	0	-0.047	-0.031	31.172	0.002	0.002	0.000	0.000	0.000	0.000
57	A	318	ALA	0	0.000	-0.002	30.749	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	319	TYR	0	-0.044	-0.018	28.860	0.003	0.003	0.000	0.000	0.000	0.000
59	A	320	PRO	0	-0.003	0.029	26.395	0.003	0.003	0.000	0.000	0.000	0.000
60	A	321	ARG	1	0.874	0.922	23.366	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	322	VAL	0	0.031	0.000	18.986	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	323	GLN	0	-0.018	0.009	17.860	0.004	0.004	0.000	0.000	0.000	0.000
63	A	324	SER	0	-0.010	-0.019	14.589	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	325	MET	0	-0.010	-0.007	12.964	0.048	0.048	0.000	0.000	0.000	0.000
65	A	326	PRO	0	0.007	0.010	8.573	-0.046	-0.046	0.000	0.000	0.000	0.000
66	A	327	GLU	-1	-0.809	-0.860	10.837	-0.178	-0.178	0.000	0.000	0.000	0.000
67	A	328	ILE	0	0.006	-0.008	5.486	-0.061	-0.061	0.000	0.000	0.000	0.000
68	A	329	ASN	0	-0.022	-0.002	10.031	0.149	0.149	0.000	0.000	0.000	0.000
69	A	330	ASP	-1	-0.858	-0.961	9.456	-1.242	-1.242	0.000	0.000	0.000	0.000
70	A	331	ALA	0	-0.028	-0.003	11.413	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	332	ASP	-1	-0.895	-0.952	14.621	-0.479	-0.479	0.000	0.000	0.000	0.000
72	A	333	LYS	1	0.824	0.936	8.965	1.219	1.219	0.000	0.000	0.000	0.000
73	A	334	THR	0	-0.015	-0.009	11.411	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	335	VAL	0	-0.019	-0.015	8.790	-0.075	-0.075	0.000	0.000	0.000	0.000
75	A	336	LYS	1	0.961	0.998	11.147	0.377	0.377	0.000	0.000	0.000	0.000
76	A	337	LEU	0	0.012	0.004	11.429	0.004	0.004	0.000	0.000	0.000	0.000
77	A	338	ARG	1	0.825	0.870	14.634	0.217	0.217	0.000	0.000	0.000	0.000
78	A	339	VAL	0	0.025	0.002	16.681	0.027	0.027	0.000	0.000	0.000	0.000
79	A	340	ASN	0	-0.056	-0.029	18.889	0.011	0.011	0.000	0.000	0.000	0.000
80	A	341	VAL	0	0.021	0.002	21.676	0.008	0.008	0.000	0.000	0.000	0.000
81	A	342	ASP	-1	-0.939	-0.985	24.207	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	343	ALA	0	0.017	0.020	27.084	0.006	0.006	0.000	0.000	0.000	0.000
83	A	344	GLY	0	0.034	0.021	29.458	0.004	0.004	0.000	0.000	0.000	0.000
84	A	345	ASN	0	-0.030	-0.018	31.380	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	346	ARG	1	0.860	0.920	34.256	0.017	0.017	0.000	0.000	0.000	0.000
86	A	347	PHE	0	-0.005	-0.010	34.007	0.002	0.002	0.000	0.000	0.000	0.000
87	A	348	TYR	0	-0.023	-0.008	38.294	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	349	VAL	0	-0.005	-0.002	40.604	0.003	0.003	0.000	0.000	0.000	0.000
89	A	350	ARG	1	0.858	0.941	42.725	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	351	LYS	1	0.903	0.937	44.720	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	352	ILE	0	0.006	0.021	43.650	0.001	0.001	0.000	0.000	0.000	0.000
92	A	353	ARG	1	0.883	0.939	44.141	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	354	PHE	0	0.025	0.004	44.286	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	355	GLU	-1	-0.829	-0.908	42.654	0.027	0.027	0.000	0.000	0.000	0.000
95	A	356	GLY	0	0.034	0.030	44.779	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	357	ASN	0	-0.097	-0.063	46.083	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	358	ASP	-1	-0.888	-0.931	48.818	0.018	0.018	0.000	0.000	0.000	0.000
98	A	359	THR	0	-0.093	-0.053	51.651	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	360	SER	0	-0.048	-0.025	51.717	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	361	LYS	1	0.998	0.986	52.867	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	362	ASP	-1	-0.794	-0.902	50.908	0.010	0.010	0.000	0.000	0.000	0.000
102	A	363	ALA	0	-0.086	-0.039	51.206	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	364	VAL	0	-0.015	-0.014	51.206	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	365	LEU	0	0.071	0.037	46.292	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	366	ARG	1	0.892	0.940	48.196	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	367	ARG	1	0.907	0.959	49.288	0.003	0.003	0.000	0.000	0.000	0.000
107	A	368	GLU	-1	-0.879	-0.934	46.935	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	369	MET	0	-0.063	-0.026	43.855	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	370	ARG	1	0.910	0.954	42.896	0.015	0.015	0.000	0.000	0.000	0.000
110	A	371	GLN	0	0.016	0.011	40.226	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	372	MET	0	0.002	-0.006	43.253	0.002	0.002	0.000	0.000	0.000	0.000
112	A	373	GLU	-1	-0.822	-0.925	44.937	0.005	0.005	0.000	0.000	0.000	0.000
113	A	374	GLY	0	-0.011	-0.012	46.311	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	375	ALA	0	-0.029	0.006	44.451	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	376	TRP	0	-0.013	-0.028	39.959	0.001	0.001	0.000	0.000	0.000	0.000
116	A	377	LEU	0	-0.016	-0.008	35.259	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	378	GLY	0	0.039	0.027	36.553	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	379	SER	0	0.029	0.013	31.861	0.000	0.000	0.000	0.000	0.000	0.000
119	A	380	ASP	-1	-0.858	-0.925	34.778	-0.025	-0.025	0.000	0.000	0.000	0.000
120	A	381	LEU	0	-0.043	-0.013	36.062	0.001	0.001	0.000	0.000	0.000	0.000
121	A	382	VAL	0	-0.006	-0.015	36.661	0.002	0.002	0.000	0.000	0.000	0.000
122	A	383	ASP	-1	-0.854	-0.926	33.647	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	384	GLN	0	0.024	-0.007	37.141	0.003	0.003	0.000	0.000	0.000	0.000
124	A	385	GLY	0	-0.038	-0.010	40.276	0.001	0.001	0.000	0.000	0.000	0.000
125	A	386	LYS	1	0.983	0.993	34.681	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	387	GLU	-1	-0.979	-0.984	37.391	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	388	ARG	1	0.822	0.909	40.841	0.010	0.010	0.000	0.000	0.000	0.000
128	A	389	LEU	0	-0.004	0.011	42.686	0.001	0.001	0.000	0.000	0.000	0.000
129	A	390	ASN	0	0.022	-0.010	38.521	0.002	0.002	0.000	0.000	0.000	0.000
130	A	391	ARG	1	0.897	0.964	41.927	0.013	0.013	0.000	0.000	0.000	0.000
131	A	392	LEU	0	-0.020	0.001	45.252	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	393	GLY	0	-0.050	-0.021	46.875	0.001	0.001	0.000	0.000	0.000	0.000
133	A	394	PHE	0	-0.011	-0.019	47.904	0.001	0.001	0.000	0.000	0.000	0.000
134	A	395	PHE	0	0.004	-0.002	43.946	0.001	0.001	0.000	0.000	0.000	0.000
135	A	396	GLU	-1	-0.892	-0.944	42.034	0.016	0.016	0.000	0.000	0.000	0.000
136	A	397	THR	0	-0.032	-0.010	38.166	0.000	0.000	0.000	0.000	0.000	0.000
137	A	398	VAL	0	0.019	-0.002	38.614	0.000	0.000	0.000	0.000	0.000	0.000
138	A	399	ASP	-1	-0.915	-0.951	34.650	0.019	0.019	0.000	0.000	0.000	0.000
139	A	400	THR	0	-0.076	-0.045	35.531	0.000	0.000	0.000	0.000	0.000	0.000
140	A	401	ASP	-1	-0.831	-0.905	34.426	0.034	0.034	0.000	0.000	0.000	0.000
141	A	402	THR	0	-0.030	-0.016	34.283	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	403	GLN	0	-0.039	-0.026	35.060	0.002	0.002	0.000	0.000	0.000	0.000
143	A	404	ARG	1	0.950	0.978	35.486	-0.032	-0.032	0.000	0.000	0.000	0.000
144	A	405	VAL	0	-0.026	0.003	38.078	0.002	0.002	0.000	0.000	0.000	0.000
145	A	406	PRO	0	0.019	0.000	41.005	0.000	0.000	0.000	0.000	0.000	0.000
146	A	407	GLY	0	-0.006	-0.001	41.593	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	408	SER	0	-0.029	-0.017	41.967	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	409	PRO	0	-0.030	-0.010	38.662	0.003	0.003	0.000	0.000	0.000	0.000
149	A	410	ASP	-1	-0.815	-0.924	38.020	0.006	0.006	0.000	0.000	0.000	0.000
150	A	411	GLN	0	0.001	0.022	39.985	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	412	VAL	0	-0.026	-0.018	36.592	0.003	0.003	0.000	0.000	0.000	0.000
152	A	413	ASP	-1	-0.799	-0.897	39.924	0.013	0.013	0.000	0.000	0.000	0.000
153	A	414	VAL	0	0.001	-0.002	38.619	0.001	0.001	0.000	0.000	0.000	0.000
154	A	415	VAL	0	-0.033	-0.018	39.487	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	416	TYR	0	-0.028	-0.038	39.503	0.000	0.000	0.000	0.000	0.000	0.000
156	A	417	LYS	1	0.860	0.925	37.954	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	418	VAL	0	0.006	0.003	40.372	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	419	LYS	1	0.878	0.939	42.011	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	420	GLU	-1	-0.762	-0.869	43.885	0.010	0.010	0.000	0.000	0.000	0.000
160	A	421	ARG	1	0.923	0.988	44.998	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:262:ALA)