FMO DATABASE

FMODB ID: 76J4K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1468586.179635
FMO2-HF: Nuclear repulsion	1404565.126497
FMO2-HF: Total energy	-64021.053137
FMO2-MP2: Total energy	-64207.448499

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.
-3.294	1.449	0.109	-2.495	-2.355	-0.003

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 : 0.018 / q_NPA : 0.005

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	-0.845	-0.919	3.041	-4.028	0.055	0.072	-2.188	-1.966	-0.002
4	A	265	GLN	0	-0.002	-0.007	3.046	0.186	0.846	0.037	-0.307	-0.389	-0.001
5	A	266	TYR	0	-0.074	-0.036	5.769	0.245	0.245	0.000	0.000	0.000	0.000
6	A	267	LYS	1	0.856	0.919	8.976	0.827	0.827	0.000	0.000	0.000	0.000
7	A	268	LEU	0	0.004	0.009	11.460	-0.048	-0.048	0.000	0.000	0.000	0.000
8	A	269	SER	0	0.014	0.003	13.789	0.063	0.063	0.000	0.000	0.000	0.000
9	A	270	GLY	0	-0.003	-0.017	16.155	0.064	0.064	0.000	0.000	0.000	0.000
10	A	271	VAL	0	-0.009	0.001	16.305	-0.048	-0.048	0.000	0.000	0.000	0.000
11	A	272	GLU	-1	-0.791	-0.864	18.332	-0.237	-0.237	0.000	0.000	0.000	0.000
12	A	273	VAL	0	0.005	0.010	20.378	0.007	0.007	0.000	0.000	0.000	0.000
13	A	274	SER	0	-0.027	-0.007	22.508	0.010	0.010	0.000	0.000	0.000	0.000
14	A	275	GLY	0	0.041	0.011	24.666	0.006	0.006	0.000	0.000	0.000	0.000
15	A	276	ASN	0	-0.025	-0.006	27.342	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	277	LEU	0	0.031	0.013	26.128	0.005	0.005	0.000	0.000	0.000	0.000
17	A	278	ALA	0	0.007	0.003	29.526	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	279	GLY	0	-0.008	0.000	33.095	0.002	0.002	0.000	0.000	0.000	0.000
19	A	280	HIS	1	0.831	0.900	31.146	0.052	0.052	0.000	0.000	0.000	0.000
20	A	281	SER	0	0.041	0.013	29.118	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	282	ALA	0	0.038	0.031	28.892	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	283	GLU	-1	-0.774	-0.863	29.438	-0.070	-0.070	0.000	0.000	0.000	0.000
23	A	284	ILE	0	0.016	0.004	24.509	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	285	GLU	-1	-0.834	-0.897	24.671	-0.160	-0.160	0.000	0.000	0.000	0.000
25	A	286	GLN	0	0.018	0.014	24.885	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	287	LEU	0	-0.048	-0.027	22.931	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	288	THR	0	-0.057	-0.038	20.631	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	289	LYS	1	0.768	0.874	20.061	0.125	0.125	0.000	0.000	0.000	0.000
29	A	290	ILE	0	-0.052	-0.009	16.589	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	291	GLU	-1	-0.904	-0.953	17.660	-0.189	-0.189	0.000	0.000	0.000	0.000
31	A	292	PRO	0	-0.026	-0.035	18.531	-0.041	-0.041	0.000	0.000	0.000	0.000
32	A	293	GLY	0	0.013	0.022	17.434	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	294	GLU	-1	-0.790	-0.869	13.659	-0.415	-0.415	0.000	0.000	0.000	0.000
34	A	295	LEU	0	-0.020	-0.012	9.170	-0.029	-0.029	0.000	0.000	0.000	0.000
35	A	296	TYR	0	0.038	0.012	5.535	0.174	0.174	0.000	0.000	0.000	0.000
36	A	297	ASN	0	0.024	-0.015	7.037	0.014	0.014	0.000	0.000	0.000	0.000
37	A	298	GLY	0	0.024	0.026	7.165	0.077	0.077	0.000	0.000	0.000	0.000
38	A	299	THR	0	0.011	0.004	8.874	0.043	0.043	0.000	0.000	0.000	0.000
39	A	300	LYS	1	0.850	0.920	11.421	0.311	0.311	0.000	0.000	0.000	0.000
40	A	301	VAL	0	0.010	0.004	10.770	0.014	0.014	0.000	0.000	0.000	0.000
41	A	302	THR	0	0.041	0.014	13.034	0.021	0.021	0.000	0.000	0.000	0.000
42	A	303	LYS	1	0.893	0.939	15.198	0.103	0.103	0.000	0.000	0.000	0.000
43	A	304	MET	0	0.003	0.013	16.082	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	305	GLU	-1	-0.826	-0.901	16.674	-0.034	-0.034	0.000	0.000	0.000	0.000
45	A	306	ASP	-1	-0.839	-0.921	19.196	0.016	0.016	0.000	0.000	0.000	0.000
46	A	307	ASP	-1	-0.843	-0.907	20.970	-0.070	-0.070	0.000	0.000	0.000	0.000
47	A	308	ILE	0	0.003	0.006	21.123	0.006	0.006	0.000	0.000	0.000	0.000
48	A	309	LYS	1	0.798	0.889	19.229	0.011	0.011	0.000	0.000	0.000	0.000
49	A	310	LYS	1	0.907	0.946	24.713	0.054	0.054	0.000	0.000	0.000	0.000
50	A	311	LEU	0	-0.013	-0.002	26.734	0.004	0.004	0.000	0.000	0.000	0.000
51	A	312	LEU	0	-0.002	-0.013	26.920	0.004	0.004	0.000	0.000	0.000	0.000
52	A	313	GLY	0	0.087	0.047	29.376	0.004	0.004	0.000	0.000	0.000	0.000
53	A	314	ARG	1	0.699	0.843	31.021	0.024	0.024	0.000	0.000	0.000	0.000
54	A	315	TYR	0	-0.037	-0.033	32.547	0.004	0.004	0.000	0.000	0.000	0.000
55	A	316	GLY	0	0.056	0.037	34.486	0.001	0.001	0.000	0.000	0.000	0.000
56	A	317	TYR	0	-0.053	-0.034	31.640	0.002	0.002	0.000	0.000	0.000	0.000
57	A	318	ALA	0	-0.003	0.000	31.370	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	319	TYR	0	-0.055	-0.032	29.369	0.003	0.003	0.000	0.000	0.000	0.000
59	A	320	PRO	0	-0.040	0.018	26.734	0.001	0.001	0.000	0.000	0.000	0.000
60	A	321	ARG	1	0.847	0.900	23.539	0.017	0.017	0.000	0.000	0.000	0.000
61	A	322	VAL	0	-0.012	-0.022	19.594	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	323	GLN	0	-0.010	0.006	18.032	0.016	0.016	0.000	0.000	0.000	0.000
63	A	324	SER	0	-0.021	-0.024	14.793	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	325	MET	0	-0.012	-0.014	12.408	0.043	0.043	0.000	0.000	0.000	0.000
65	A	326	PRO	0	-0.012	0.004	8.130	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	327	GLU	-1	-0.791	-0.869	10.655	-0.333	-0.333	0.000	0.000	0.000	0.000
67	A	328	ILE	0	-0.021	-0.021	6.296	-0.041	-0.041	0.000	0.000	0.000	0.000
68	A	329	ASN	0	-0.048	-0.041	10.588	0.153	0.153	0.000	0.000	0.000	0.000
69	A	330	ASP	-1	-0.784	-0.876	9.335	-1.408	-1.408	0.000	0.000	0.000	0.000
70	A	331	ALA	0	-0.015	0.006	11.599	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	332	ASP	-1	-0.872	-0.919	15.196	-0.498	-0.498	0.000	0.000	0.000	0.000
72	A	333	LYS	1	0.781	0.886	9.829	1.200	1.200	0.000	0.000	0.000	0.000
73	A	334	THR	0	-0.009	-0.008	11.576	-0.041	-0.041	0.000	0.000	0.000	0.000
74	A	335	VAL	0	0.001	-0.007	8.871	-0.130	-0.130	0.000	0.000	0.000	0.000
75	A	336	LYS	1	0.850	0.936	11.586	0.416	0.416	0.000	0.000	0.000	0.000
76	A	337	LEU	0	-0.001	-0.001	11.397	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	338	ARG	1	0.783	0.855	14.528	0.302	0.302	0.000	0.000	0.000	0.000
78	A	339	VAL	0	0.008	-0.017	16.383	0.014	0.014	0.000	0.000	0.000	0.000
79	A	340	ASN	0	-0.040	-0.009	18.982	0.018	0.018	0.000	0.000	0.000	0.000
80	A	341	VAL	0	0.025	-0.004	21.629	0.006	0.006	0.000	0.000	0.000	0.000
81	A	342	ASP	-1	-0.816	-0.914	24.318	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	343	ALA	0	0.016	0.014	27.336	0.008	0.008	0.000	0.000	0.000	0.000
83	A	344	GLY	0	0.020	0.021	29.657	0.006	0.006	0.000	0.000	0.000	0.000
84	A	345	ASN	0	-0.052	-0.042	31.591	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	346	ARG	1	0.834	0.928	34.562	0.022	0.022	0.000	0.000	0.000	0.000
86	A	347	PHE	0	0.011	-0.008	34.134	0.003	0.003	0.000	0.000	0.000	0.000
87	A	348	TYR	0	-0.038	-0.024	38.675	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	349	VAL	0	0.005	0.004	40.726	0.003	0.003	0.000	0.000	0.000	0.000
89	A	350	ARG	1	0.842	0.923	43.001	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	351	LYS	1	0.907	0.948	44.944	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	352	ILE	0	0.004	0.009	43.782	0.001	0.001	0.000	0.000	0.000	0.000
92	A	353	ARG	1	0.899	0.952	44.291	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	354	PHE	0	0.041	0.011	44.243	0.000	0.000	0.000	0.000	0.000	0.000
94	A	355	GLU	-1	-0.859	-0.921	42.252	0.032	0.032	0.000	0.000	0.000	0.000
95	A	356	GLY	0	0.071	0.041	44.670	0.000	0.000	0.000	0.000	0.000	0.000
96	A	357	ASN	0	-0.058	-0.035	46.197	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	358	ASP	-1	-0.900	-0.948	48.748	0.024	0.024	0.000	0.000	0.000	0.000
98	A	359	THR	0	-0.070	-0.046	51.564	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	360	SER	0	-0.063	-0.041	51.039	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	361	LYS	1	0.973	0.976	52.406	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	362	ASP	-1	-0.778	-0.902	50.302	0.011	0.011	0.000	0.000	0.000	0.000
102	A	363	ALA	0	-0.017	-0.006	51.435	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	364	VAL	0	-0.030	-0.015	51.677	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	365	LEU	0	0.026	0.023	46.511	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	366	ARG	1	0.762	0.853	48.256	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	367	ARG	1	0.920	0.966	49.785	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	368	GLU	-1	-0.846	-0.896	46.943	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	369	MET	0	-0.054	-0.008	44.006	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	370	ARG	1	0.859	0.915	42.890	0.011	0.011	0.000	0.000	0.000	0.000
110	A	371	GLN	0	0.015	0.000	40.431	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	372	MET	0	-0.003	-0.003	43.026	0.002	0.002	0.000	0.000	0.000	0.000
112	A	373	GLU	-1	-0.764	-0.883	45.127	0.006	0.006	0.000	0.000	0.000	0.000
113	A	374	GLY	0	-0.014	-0.007	46.966	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	375	ALA	0	-0.022	-0.001	44.987	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	376	TRP	0	0.005	-0.021	40.496	0.001	0.001	0.000	0.000	0.000	0.000
116	A	377	LEU	0	-0.027	0.004	35.388	0.000	0.000	0.000	0.000	0.000	0.000
117	A	378	GLY	0	0.054	0.026	36.757	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	379	SER	0	-0.045	-0.044	32.889	0.001	0.001	0.000	0.000	0.000	0.000
119	A	380	ASP	-1	-0.801	-0.875	34.940	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	381	LEU	0	-0.014	-0.004	36.218	0.001	0.001	0.000	0.000	0.000	0.000
121	A	382	VAL	0	-0.007	-0.004	36.737	0.002	0.002	0.000	0.000	0.000	0.000
122	A	383	ASP	-1	-0.766	-0.871	33.623	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	384	GLN	0	0.016	-0.002	36.998	0.003	0.003	0.000	0.000	0.000	0.000
124	A	385	GLY	0	0.002	0.013	40.239	0.001	0.001	0.000	0.000	0.000	0.000
125	A	386	LYS	1	0.858	0.905	34.246	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	387	GLU	-1	-0.852	-0.898	38.439	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	388	ARG	1	0.819	0.892	40.465	0.006	0.006	0.000	0.000	0.000	0.000
128	A	389	LEU	0	0.004	0.010	42.846	0.001	0.001	0.000	0.000	0.000	0.000
129	A	390	ASN	0	-0.019	-0.021	38.692	0.003	0.003	0.000	0.000	0.000	0.000
130	A	391	ARG	1	0.779	0.871	40.682	0.007	0.007	0.000	0.000	0.000	0.000
131	A	392	LEU	0	-0.022	0.005	44.909	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	393	GLY	0	-0.022	-0.009	46.263	0.001	0.001	0.000	0.000	0.000	0.000
133	A	394	PHE	0	-0.006	-0.015	47.237	0.001	0.001	0.000	0.000	0.000	0.000
134	A	395	PHE	0	0.019	0.015	43.636	0.001	0.001	0.000	0.000	0.000	0.000
135	A	396	GLU	-1	-0.880	-0.916	41.795	0.027	0.027	0.000	0.000	0.000	0.000
136	A	397	THR	0	0.004	0.005	37.578	0.000	0.000	0.000	0.000	0.000	0.000
137	A	398	VAL	0	0.016	0.007	38.659	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	399	ASP	-1	-0.874	-0.918	34.655	0.027	0.027	0.000	0.000	0.000	0.000
139	A	400	THR	0	-0.028	-0.024	34.695	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	401	ASP	-1	-0.822	-0.889	34.765	0.035	0.035	0.000	0.000	0.000	0.000
141	A	402	THR	0	-0.054	-0.050	34.866	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	403	GLN	0	-0.012	0.005	35.681	0.001	0.001	0.000	0.000	0.000	0.000
143	A	404	ARG	1	0.911	0.953	36.094	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	405	VAL	0	-0.022	-0.012	38.452	0.003	0.003	0.000	0.000	0.000	0.000
145	A	406	PRO	0	0.008	-0.003	41.422	0.000	0.000	0.000	0.000	0.000	0.000
146	A	407	GLY	0	0.000	0.010	42.068	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	408	SER	0	-0.004	-0.024	42.389	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	409	PRO	0	-0.035	-0.001	39.048	0.003	0.003	0.000	0.000	0.000	0.000
149	A	410	ASP	-1	-0.770	-0.868	38.207	0.002	0.002	0.000	0.000	0.000	0.000
150	A	411	GLN	0	-0.002	0.003	40.427	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	412	VAL	0	-0.011	-0.011	37.010	0.003	0.003	0.000	0.000	0.000	0.000
152	A	413	ASP	-1	-0.788	-0.883	40.352	0.012	0.012	0.000	0.000	0.000	0.000
153	A	414	VAL	0	-0.029	-0.010	38.871	0.002	0.002	0.000	0.000	0.000	0.000
154	A	415	VAL	0	-0.031	-0.026	39.593	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	416	TYR	0	0.003	-0.024	39.576	0.001	0.001	0.000	0.000	0.000	0.000
156	A	417	LYS	1	0.827	0.916	37.861	-0.033	-0.033	0.000	0.000	0.000	0.000
157	A	418	VAL	0	-0.012	-0.002	40.127	0.000	0.000	0.000	0.000	0.000	0.000
158	A	419	LYS	1	0.876	0.928	42.250	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	420	GLU	-1	-0.737	-0.837	43.935	0.016	0.016	0.000	0.000	0.000	0.000
160	A	421	ARG	1	0.863	0.930	43.917	-0.013	-0.013	0.000	0.000	0.000	0.000

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