FMO DATABASE

FMODB ID: MNMZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1467833.44538
FMO2-HF: Nuclear repulsion	1403812.853053
FMO2-HF: Total energy	-64020.592327
FMO2-MP2: Total energy	-64206.952745

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.
-2.547	1.649	0.013	-2.162	-2.047	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 : 0.019 / 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	-0.883	-0.933	3.288	-3.488	0.335	0.003	-1.983	-1.843	0.003
4	A	265	GLN	0	0.006	-0.001	3.148	0.254	0.627	0.010	-0.179	-0.204	0.000
5	A	266	TYR	0	-0.077	-0.029	5.630	0.226	0.226	0.000	0.000	0.000	0.000
6	A	267	LYS	1	0.862	0.938	9.070	0.872	0.872	0.000	0.000	0.000	0.000
7	A	268	LEU	0	-0.003	0.009	11.290	-0.037	-0.037	0.000	0.000	0.000	0.000
8	A	269	SER	0	0.012	0.001	13.754	0.060	0.060	0.000	0.000	0.000	0.000
9	A	270	GLY	0	0.008	-0.027	16.133	0.056	0.056	0.000	0.000	0.000	0.000
10	A	271	VAL	0	-0.009	0.002	16.414	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	272	GLU	-1	-0.758	-0.852	18.533	-0.202	-0.202	0.000	0.000	0.000	0.000
12	A	273	VAL	0	-0.015	-0.001	20.463	0.012	0.012	0.000	0.000	0.000	0.000
13	A	274	SER	0	-0.038	-0.011	22.766	0.008	0.008	0.000	0.000	0.000	0.000
14	A	275	GLY	0	0.039	0.014	24.788	0.004	0.004	0.000	0.000	0.000	0.000
15	A	276	ASN	0	-0.012	-0.002	27.191	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	277	LEU	0	0.057	0.014	26.494	0.003	0.003	0.000	0.000	0.000	0.000
17	A	278	ALA	0	-0.011	-0.002	29.880	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	279	GLY	0	-0.011	0.000	33.315	0.002	0.002	0.000	0.000	0.000	0.000
19	A	280	HIS	1	0.823	0.894	30.895	0.045	0.045	0.000	0.000	0.000	0.000
20	A	281	SER	0	0.057	0.016	29.027	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	282	ALA	0	0.029	0.023	28.702	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	283	GLU	-1	-0.773	-0.858	29.303	-0.064	-0.064	0.000	0.000	0.000	0.000
23	A	284	ILE	0	0.020	-0.001	24.276	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	285	GLU	-1	-0.838	-0.905	24.510	-0.153	-0.153	0.000	0.000	0.000	0.000
25	A	286	GLN	0	0.015	0.012	24.780	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	287	LEU	0	-0.064	-0.026	23.013	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	288	THR	0	-0.037	-0.028	20.611	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	289	LYS	1	0.776	0.888	20.064	0.118	0.118	0.000	0.000	0.000	0.000
29	A	290	ILE	0	-0.028	0.020	16.758	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	291	GLU	-1	-0.934	-0.958	18.312	-0.193	-0.193	0.000	0.000	0.000	0.000
31	A	292	PRO	0	0.005	-0.021	19.024	-0.037	-0.037	0.000	0.000	0.000	0.000
32	A	293	GLY	0	-0.033	-0.012	17.345	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	294	GLU	-1	-0.770	-0.877	14.263	-0.408	-0.408	0.000	0.000	0.000	0.000
34	A	295	LEU	0	0.002	-0.005	9.760	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	296	TYR	0	0.031	0.010	5.261	0.195	0.195	0.000	0.000	0.000	0.000
36	A	297	ASN	0	0.022	-0.009	7.414	-0.035	-0.035	0.000	0.000	0.000	0.000
37	A	298	GLY	0	0.039	0.028	7.195	0.077	0.077	0.000	0.000	0.000	0.000
38	A	299	THR	0	0.020	0.005	8.713	0.035	0.035	0.000	0.000	0.000	0.000
39	A	300	LYS	1	0.879	0.937	11.622	0.293	0.293	0.000	0.000	0.000	0.000
40	A	301	VAL	0	0.024	0.013	10.993	0.007	0.007	0.000	0.000	0.000	0.000
41	A	302	THR	0	0.059	0.027	12.828	0.020	0.020	0.000	0.000	0.000	0.000
42	A	303	LYS	1	0.866	0.936	15.085	0.113	0.113	0.000	0.000	0.000	0.000
43	A	304	MET	0	-0.002	0.007	15.816	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	305	GLU	-1	-0.886	-0.930	16.267	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	306	ASP	-1	-0.862	-0.937	18.982	0.013	0.013	0.000	0.000	0.000	0.000
46	A	307	ASP	-1	-0.865	-0.919	20.799	-0.076	-0.076	0.000	0.000	0.000	0.000
47	A	308	ILE	0	-0.008	0.000	20.691	0.006	0.006	0.000	0.000	0.000	0.000
48	A	309	LYS	1	0.866	0.922	19.357	0.000	0.000	0.000	0.000	0.000	0.000
49	A	310	LYS	1	0.905	0.953	24.729	0.057	0.057	0.000	0.000	0.000	0.000
50	A	311	LEU	0	-0.004	-0.001	26.740	0.003	0.003	0.000	0.000	0.000	0.000
51	A	312	LEU	0	0.015	0.004	26.707	0.003	0.003	0.000	0.000	0.000	0.000
52	A	313	GLY	0	0.064	0.037	29.337	0.004	0.004	0.000	0.000	0.000	0.000
53	A	314	ARG	1	0.701	0.829	31.166	0.028	0.028	0.000	0.000	0.000	0.000
54	A	315	TYR	0	-0.072	-0.064	32.477	0.003	0.003	0.000	0.000	0.000	0.000
55	A	316	GLY	0	0.060	0.043	34.681	0.001	0.001	0.000	0.000	0.000	0.000
56	A	317	TYR	0	-0.044	-0.033	31.217	0.002	0.002	0.000	0.000	0.000	0.000
57	A	318	ALA	0	-0.010	-0.006	30.831	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	319	TYR	0	-0.053	-0.026	28.929	0.003	0.003	0.000	0.000	0.000	0.000
59	A	320	PRO	0	-0.021	0.026	26.255	0.003	0.003	0.000	0.000	0.000	0.000
60	A	321	ARG	1	0.829	0.889	23.682	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	322	VAL	0	0.010	-0.015	19.369	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	323	GLN	0	-0.014	0.019	17.953	0.007	0.007	0.000	0.000	0.000	0.000
63	A	324	SER	0	-0.010	-0.033	14.736	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	325	MET	0	-0.019	-0.014	12.887	0.044	0.044	0.000	0.000	0.000	0.000
65	A	326	PRO	0	-0.012	0.007	8.534	-0.034	-0.034	0.000	0.000	0.000	0.000
66	A	327	GLU	-1	-0.790	-0.863	10.850	-0.194	-0.194	0.000	0.000	0.000	0.000
67	A	328	ILE	0	-0.012	-0.021	5.631	-0.052	-0.052	0.000	0.000	0.000	0.000
68	A	329	ASN	0	-0.026	-0.022	10.037	0.146	0.146	0.000	0.000	0.000	0.000
69	A	330	ASP	-1	-0.787	-0.894	9.041	-1.341	-1.341	0.000	0.000	0.000	0.000
70	A	331	ALA	0	-0.019	0.003	11.429	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	332	ASP	-1	-0.868	-0.928	14.676	-0.465	-0.465	0.000	0.000	0.000	0.000
72	A	333	LYS	1	0.771	0.889	9.267	1.146	1.146	0.000	0.000	0.000	0.000
73	A	334	THR	0	-0.020	-0.011	11.444	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	335	VAL	0	-0.024	-0.022	8.712	-0.075	-0.075	0.000	0.000	0.000	0.000
75	A	336	LYS	1	0.866	0.942	11.159	0.357	0.357	0.000	0.000	0.000	0.000
76	A	337	LEU	0	-0.005	-0.003	11.353	0.005	0.005	0.000	0.000	0.000	0.000
77	A	338	ARG	1	0.772	0.846	14.691	0.231	0.231	0.000	0.000	0.000	0.000
78	A	339	VAL	0	0.020	-0.004	16.696	0.025	0.025	0.000	0.000	0.000	0.000
79	A	340	ASN	0	-0.056	-0.030	19.003	0.013	0.013	0.000	0.000	0.000	0.000
80	A	341	VAL	0	0.020	-0.003	21.781	0.008	0.008	0.000	0.000	0.000	0.000
81	A	342	ASP	-1	-0.852	-0.929	24.313	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	343	ALA	0	0.022	0.023	27.185	0.006	0.006	0.000	0.000	0.000	0.000
83	A	344	GLY	0	0.039	0.024	29.555	0.004	0.004	0.000	0.000	0.000	0.000
84	A	345	ASN	0	-0.028	-0.021	31.473	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	346	ARG	1	0.848	0.928	34.344	0.017	0.017	0.000	0.000	0.000	0.000
86	A	347	PHE	0	-0.004	-0.016	33.914	0.002	0.002	0.000	0.000	0.000	0.000
87	A	348	TYR	0	-0.027	-0.012	38.376	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	349	VAL	0	0.001	-0.002	40.659	0.003	0.003	0.000	0.000	0.000	0.000
89	A	350	ARG	1	0.839	0.924	42.797	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	351	LYS	1	0.903	0.944	44.792	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	352	ILE	0	-0.003	0.009	43.574	0.001	0.001	0.000	0.000	0.000	0.000
92	A	353	ARG	1	0.900	0.951	44.194	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	354	PHE	0	0.024	0.004	44.331	0.000	0.000	0.000	0.000	0.000	0.000
94	A	355	GLU	-1	-0.807	-0.894	42.575	0.025	0.025	0.000	0.000	0.000	0.000
95	A	356	GLY	0	0.033	0.027	44.807	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	357	ASN	0	-0.082	-0.060	46.105	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	358	ASP	-1	-0.896	-0.940	48.844	0.018	0.018	0.000	0.000	0.000	0.000
98	A	359	THR	0	-0.083	-0.051	51.671	0.000	0.000	0.000	0.000	0.000	0.000
99	A	360	SER	0	-0.051	-0.018	51.723	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	361	LYS	1	0.999	0.982	52.898	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	362	ASP	-1	-0.782	-0.899	50.559	0.009	0.009	0.000	0.000	0.000	0.000
102	A	363	ALA	0	-0.085	-0.036	51.250	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	364	VAL	0	-0.020	-0.017	51.468	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	365	LEU	0	0.052	0.034	46.565	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	366	ARG	1	0.840	0.897	48.242	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	367	ARG	1	0.911	0.965	49.341	0.003	0.003	0.000	0.000	0.000	0.000
107	A	368	GLU	-1	-0.835	-0.895	46.867	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	369	MET	0	-0.065	-0.021	43.906	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	370	ARG	1	0.872	0.928	42.945	0.015	0.015	0.000	0.000	0.000	0.000
110	A	371	GLN	0	-0.003	0.002	40.335	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	372	MET	0	0.013	0.000	43.318	0.002	0.002	0.000	0.000	0.000	0.000
112	A	373	GLU	-1	-0.780	-0.894	45.023	0.004	0.004	0.000	0.000	0.000	0.000
113	A	374	GLY	0	-0.004	-0.009	46.359	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	375	ALA	0	-0.033	0.004	44.587	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	376	TRP	0	-0.009	-0.026	40.079	0.001	0.001	0.000	0.000	0.000	0.000
116	A	377	LEU	0	-0.011	-0.002	35.423	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	378	GLY	0	0.048	0.031	36.633	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	379	SER	0	0.012	0.013	31.926	0.000	0.000	0.000	0.000	0.000	0.000
119	A	380	ASP	-1	-0.796	-0.872	34.844	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	381	LEU	0	-0.025	-0.010	36.127	0.001	0.001	0.000	0.000	0.000	0.000
121	A	382	VAL	0	-0.012	-0.014	36.696	0.002	0.002	0.000	0.000	0.000	0.000
122	A	383	ASP	-1	-0.794	-0.882	33.820	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	384	GLN	0	0.020	-0.006	37.193	0.003	0.003	0.000	0.000	0.000	0.000
124	A	385	GLY	0	-0.019	0.002	40.328	0.001	0.001	0.000	0.000	0.000	0.000
125	A	386	LYS	1	0.900	0.929	34.762	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	387	GLU	-1	-0.894	-0.923	38.169	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	388	ARG	1	0.808	0.874	40.880	0.009	0.009	0.000	0.000	0.000	0.000
128	A	389	LEU	0	-0.017	0.009	42.825	0.001	0.001	0.000	0.000	0.000	0.000
129	A	390	ASN	0	0.003	-0.019	38.463	0.002	0.002	0.000	0.000	0.000	0.000
130	A	391	ARG	1	0.802	0.906	41.410	0.014	0.014	0.000	0.000	0.000	0.000
131	A	392	LEU	0	-0.010	0.005	45.281	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	393	GLY	0	-0.040	-0.014	46.896	0.001	0.001	0.000	0.000	0.000	0.000
133	A	394	PHE	0	-0.006	-0.017	47.919	0.001	0.001	0.000	0.000	0.000	0.000
134	A	395	PHE	0	0.030	0.011	43.883	0.001	0.001	0.000	0.000	0.000	0.000
135	A	396	GLU	-1	-0.878	-0.933	42.074	0.016	0.016	0.000	0.000	0.000	0.000
136	A	397	THR	0	-0.013	-0.003	37.947	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	398	VAL	0	0.029	0.011	38.664	0.000	0.000	0.000	0.000	0.000	0.000
138	A	399	ASP	-1	-0.868	-0.914	34.696	0.016	0.016	0.000	0.000	0.000	0.000
139	A	400	THR	0	-0.038	-0.022	34.949	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	401	ASP	-1	-0.866	-0.917	34.839	0.031	0.031	0.000	0.000	0.000	0.000
141	A	402	THR	0	-0.034	-0.014	34.358	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	403	GLN	0	-0.019	-0.023	35.117	0.002	0.002	0.000	0.000	0.000	0.000
143	A	404	ARG	1	0.921	0.955	35.488	-0.027	-0.027	0.000	0.000	0.000	0.000
144	A	405	VAL	0	-0.014	0.008	38.143	0.002	0.002	0.000	0.000	0.000	0.000
145	A	406	PRO	0	0.022	0.002	41.066	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	407	GLY	0	-0.010	-0.002	41.660	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	408	SER	0	0.011	0.005	41.928	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	409	PRO	0	-0.051	-0.008	38.745	0.003	0.003	0.000	0.000	0.000	0.000
149	A	410	ASP	-1	-0.790	-0.908	38.103	0.005	0.005	0.000	0.000	0.000	0.000
150	A	411	GLN	0	-0.017	0.000	40.068	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	412	VAL	0	-0.019	-0.016	36.686	0.003	0.003	0.000	0.000	0.000	0.000
152	A	413	ASP	-1	-0.786	-0.883	39.992	0.011	0.011	0.000	0.000	0.000	0.000
153	A	414	VAL	0	-0.002	-0.003	38.679	0.001	0.001	0.000	0.000	0.000	0.000
154	A	415	VAL	0	-0.029	-0.017	39.538	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	416	TYR	0	-0.022	-0.041	39.546	0.000	0.000	0.000	0.000	0.000	0.000
156	A	417	LYS	1	0.825	0.905	38.087	-0.026	-0.026	0.000	0.000	0.000	0.000
157	A	418	VAL	0	0.002	0.001	40.400	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	419	LYS	1	0.874	0.928	42.148	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	420	GLU	-1	-0.762	-0.861	43.900	0.010	0.010	0.000	0.000	0.000	0.000
160	A	421	ARG	1	0.890	0.965	44.509	-0.004	-0.004	0.000	0.000	0.000	0.000

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