FMO DATABASE

FMODB ID: 5J3LZ

Calculation Name: 2GWF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GWF

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H4P4

Base Structure: X-ray

Registration Date: 2023-09-21

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	136
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1276003.409432
FMO2-HF: Nuclear repulsion	1221183.255783
FMO2-HF: Total energy	-54820.153649
FMO2-MP2: Total energy	-54978.439965

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:180:SER)

Summations of interaction energy for fragment #1(A:180:SER)

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.
3.115	5.648	0.019	-1.177	-1.374	0.003

Interaction energy analysis for fragmet #1(A:180:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : 0.003

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	182	ALA	0	-0.053	-0.024	3.395	-1.213	0.959	0.012	-1.075	-1.109	0.003
4	A	183	ILE	0	0.033	0.027	5.032	0.266	0.415	-0.001	-0.006	-0.141	0.000
5	A	184	THR	0	0.039	0.029	7.740	0.054	0.054	0.000	0.000	0.000	0.000
6	A	185	ALA	0	0.071	0.020	10.556	0.070	0.070	0.000	0.000	0.000	0.000
7	A	186	LYS	1	0.969	0.985	13.945	0.299	0.299	0.000	0.000	0.000	0.000
8	A	187	GLU	-1	-0.868	-0.923	8.429	-0.498	-0.498	0.000	0.000	0.000	0.000
9	A	188	LEU	0	0.018	0.012	12.481	0.051	0.051	0.000	0.000	0.000	0.000
10	A	189	TYR	0	-0.016	-0.010	13.784	0.056	0.056	0.000	0.000	0.000	0.000
11	A	190	THR	0	-0.031	-0.039	15.284	0.034	0.034	0.000	0.000	0.000	0.000
12	A	191	MET	0	-0.007	0.000	12.420	0.021	0.021	0.000	0.000	0.000	0.000
13	A	192	MET	0	-0.066	-0.020	15.852	0.013	0.013	0.000	0.000	0.000	0.000
14	A	193	THR	0	-0.047	-0.008	18.732	0.016	0.016	0.000	0.000	0.000	0.000
15	A	194	ASP	-1	-0.916	-0.933	18.539	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	195	LYS	1	0.932	0.983	18.934	0.023	0.023	0.000	0.000	0.000	0.000
17	A	196	ASN	0	-0.053	-0.059	18.648	0.007	0.007	0.000	0.000	0.000	0.000
18	A	197	ILE	0	-0.015	-0.005	13.172	0.028	0.028	0.000	0.000	0.000	0.000
19	A	198	SER	0	-0.011	0.009	16.627	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	199	LEU	0	0.021	-0.013	13.042	0.015	0.015	0.000	0.000	0.000	0.000
21	A	200	ILE	0	-0.009	0.008	14.917	0.008	0.008	0.000	0.000	0.000	0.000
22	A	201	ILE	0	0.038	0.027	14.771	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	202	MET	0	-0.048	-0.023	15.546	0.039	0.039	0.000	0.000	0.000	0.000
24	A	203	ASP	-1	-0.782	-0.885	16.589	-0.322	-0.322	0.000	0.000	0.000	0.000
25	A	204	ALA	0	-0.004	-0.018	18.099	0.031	0.031	0.000	0.000	0.000	0.000
26	A	205	ARG	1	0.782	0.876	19.831	0.236	0.236	0.000	0.000	0.000	0.000
27	A	206	ARG	1	0.958	0.979	22.384	0.210	0.210	0.000	0.000	0.000	0.000
28	A	207	MET	0	-0.018	-0.016	26.033	0.002	0.002	0.000	0.000	0.000	0.000
29	A	208	GLN	0	0.007	-0.016	28.320	0.001	0.001	0.000	0.000	0.000	0.000
30	A	209	ASP	-1	-0.785	-0.870	25.610	-0.193	-0.193	0.000	0.000	0.000	0.000
31	A	210	TYR	0	-0.090	-0.061	23.094	0.003	0.003	0.000	0.000	0.000	0.000
32	A	211	GLN	0	-0.054	-0.042	26.127	0.005	0.005	0.000	0.000	0.000	0.000
33	A	212	ASP	-1	-0.921	-0.938	29.087	-0.125	-0.125	0.000	0.000	0.000	0.000
34	A	213	SER	0	-0.061	0.012	26.466	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	214	CYS	0	0.022	0.032	23.371	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	215	ILE	0	0.039	0.026	17.777	0.012	0.012	0.000	0.000	0.000	0.000
37	A	216	LEU	0	-0.006	0.004	22.006	0.012	0.012	0.000	0.000	0.000	0.000
38	A	217	HIS	0	-0.025	-0.022	22.029	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	218	SER	0	-0.039	-0.007	19.805	0.003	0.003	0.000	0.000	0.000	0.000
40	A	219	LEU	0	0.003	0.000	19.797	0.017	0.017	0.000	0.000	0.000	0.000
41	A	220	SER	0	0.021	0.024	20.665	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	221	VAL	0	-0.045	-0.037	19.490	0.024	0.024	0.000	0.000	0.000	0.000
43	A	222	PRO	0	0.018	0.020	21.494	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	223	GLU	-1	-0.925	-0.968	22.766	-0.228	-0.228	0.000	0.000	0.000	0.000
45	A	224	GLU	-1	-0.831	-0.933	23.740	-0.149	-0.149	0.000	0.000	0.000	0.000
46	A	225	ALA	0	-0.097	-0.040	24.836	0.015	0.015	0.000	0.000	0.000	0.000
47	A	226	ILE	0	-0.042	-0.023	19.636	0.010	0.010	0.000	0.000	0.000	0.000
48	A	227	SER	0	-0.012	0.003	23.073	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	228	PRO	0	0.040	-0.003	20.614	0.004	0.004	0.000	0.000	0.000	0.000
50	A	229	GLY	0	-0.016	-0.004	20.540	0.016	0.016	0.000	0.000	0.000	0.000
51	A	230	VAL	0	-0.034	0.015	21.655	0.022	0.022	0.000	0.000	0.000	0.000
52	A	231	THR	0	0.096	0.035	20.733	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	232	ALA	0	0.059	0.014	19.378	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	233	SER	0	0.002	-0.010	21.131	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	234	TRP	0	0.020	0.018	24.717	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	235	ILE	0	0.048	0.034	20.141	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	236	GLU	-1	-0.919	-0.963	24.155	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	237	ALA	0	-0.051	-0.034	25.442	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	238	HIS	1	0.815	0.895	27.182	0.073	0.073	0.000	0.000	0.000	0.000
60	A	239	LEU	0	-0.020	0.010	23.400	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	240	PRO	0	0.040	0.015	28.056	0.009	0.009	0.000	0.000	0.000	0.000
62	A	241	ASP	-1	-0.870	-0.950	29.178	-0.028	-0.028	0.000	0.000	0.000	0.000
63	A	242	ASP	-1	-0.887	-0.945	29.384	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	243	SER	0	-0.037	-0.024	25.366	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	244	LYS	1	0.920	0.963	24.662	0.032	0.032	0.000	0.000	0.000	0.000
66	A	245	ASP	-1	-0.846	-0.895	25.417	0.003	0.003	0.000	0.000	0.000	0.000
67	A	246	THR	0	0.027	0.007	20.886	0.011	0.011	0.000	0.000	0.000	0.000
68	A	247	TRP	0	0.001	0.003	18.607	0.012	0.012	0.000	0.000	0.000	0.000
69	A	248	LYS	1	0.870	0.935	20.974	0.010	0.010	0.000	0.000	0.000	0.000
70	A	249	LYS	1	0.822	0.910	21.879	0.012	0.012	0.000	0.000	0.000	0.000
71	A	250	ARG	1	0.913	0.953	16.817	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	251	GLY	0	0.004	-0.003	16.327	0.016	0.016	0.000	0.000	0.000	0.000
73	A	252	ASN	0	-0.030	-0.016	17.678	0.035	0.035	0.000	0.000	0.000	0.000
74	A	253	VAL	0	-0.032	-0.007	14.769	0.012	0.012	0.000	0.000	0.000	0.000
75	A	254	GLU	-1	-0.873	-0.922	11.521	0.364	0.364	0.000	0.000	0.000	0.000
76	A	255	TYR	0	0.042	0.015	7.339	0.070	0.070	0.000	0.000	0.000	0.000
77	A	256	VAL	0	0.007	0.001	10.606	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	257	VAL	0	0.012	0.005	10.317	-0.054	-0.054	0.000	0.000	0.000	0.000
79	A	258	LEU	0	-0.032	-0.017	11.211	0.094	0.094	0.000	0.000	0.000	0.000
80	A	259	LEU	0	0.030	0.011	12.554	-0.140	-0.140	0.000	0.000	0.000	0.000
81	A	260	ASP	-1	-0.758	-0.865	15.126	-0.499	-0.499	0.000	0.000	0.000	0.000
82	A	261	TRP	0	-0.003	-0.024	17.798	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	262	PHE	0	-0.011	-0.008	17.625	0.012	0.012	0.000	0.000	0.000	0.000
84	A	263	SER	0	-0.063	-0.025	13.390	-0.037	-0.037	0.000	0.000	0.000	0.000
85	A	264	SER	0	0.033	0.011	9.552	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	265	ALA	0	0.032	0.002	5.735	0.133	0.133	0.000	0.000	0.000	0.000
87	A	266	LYS	1	0.924	0.958	7.660	1.016	1.016	0.000	0.000	0.000	0.000
88	A	267	ASP	-1	-0.851	-0.915	8.862	-0.673	-0.673	0.000	0.000	0.000	0.000
89	A	268	LEU	0	-0.008	0.007	9.604	0.173	0.173	0.000	0.000	0.000	0.000
90	A	269	GLN	0	-0.004	-0.002	12.070	0.096	0.096	0.000	0.000	0.000	0.000
91	A	270	ILE	0	0.008	-0.023	14.608	0.027	0.027	0.000	0.000	0.000	0.000
92	A	271	GLY	0	0.002	-0.001	17.139	0.005	0.005	0.000	0.000	0.000	0.000
93	A	272	THR	0	-0.002	0.022	15.018	0.048	0.048	0.000	0.000	0.000	0.000
94	A	273	THR	0	0.085	0.038	17.569	0.004	0.004	0.000	0.000	0.000	0.000
95	A	274	LEU	0	0.067	0.027	12.968	0.024	0.024	0.000	0.000	0.000	0.000
96	A	275	ARG	1	0.801	0.901	12.109	0.459	0.459	0.000	0.000	0.000	0.000
97	A	276	SER	0	-0.022	-0.017	14.249	0.070	0.070	0.000	0.000	0.000	0.000
98	A	277	LEU	0	-0.005	0.012	15.394	0.051	0.051	0.000	0.000	0.000	0.000
99	A	278	LYS	1	0.897	0.940	6.910	0.144	0.144	0.000	0.000	0.000	0.000
100	A	279	ASP	-1	-0.852	-0.930	13.075	-0.111	-0.111	0.000	0.000	0.000	0.000
101	A	280	ALA	0	-0.013	0.007	14.582	0.065	0.065	0.000	0.000	0.000	0.000
102	A	281	LEU	0	-0.096	-0.052	13.669	0.042	0.042	0.000	0.000	0.000	0.000
103	A	282	PHE	0	-0.022	-0.025	7.803	0.045	0.045	0.000	0.000	0.000	0.000
104	A	283	LYS	1	0.886	0.974	12.636	0.141	0.141	0.000	0.000	0.000	0.000
105	A	284	TRP	0	-0.024	-0.020	14.340	0.018	0.018	0.000	0.000	0.000	0.000
106	A	285	GLU	-1	-0.891	-0.940	18.051	0.052	0.052	0.000	0.000	0.000	0.000
107	A	286	SER	0	0.005	-0.018	18.802	-0.033	-0.033	0.000	0.000	0.000	0.000
108	A	287	LYS	1	0.926	0.969	20.832	-0.052	-0.052	0.000	0.000	0.000	0.000
109	A	288	THR	0	-0.058	-0.022	18.276	0.007	0.007	0.000	0.000	0.000	0.000
110	A	289	VAL	0	0.051	0.031	15.837	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	290	LEU	0	-0.004	-0.010	11.769	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	291	ARG	1	0.833	0.911	12.904	-0.168	-0.168	0.000	0.000	0.000	0.000
113	A	292	ASN	0	-0.048	-0.019	7.568	0.330	0.330	0.000	0.000	0.000	0.000
114	A	293	GLU	-1	-0.896	-0.939	3.880	3.851	4.046	0.009	-0.082	-0.122	0.000
115	A	294	PRO	0	-0.051	-0.026	6.806	-0.192	-0.192	0.000	0.000	0.000	0.000
116	A	295	LEU	0	-0.039	-0.005	4.600	-0.186	-0.169	-0.001	-0.014	-0.002	0.000
117	A	296	VAL	0	-0.023	-0.016	7.276	0.305	0.305	0.000	0.000	0.000	0.000
118	A	297	LEU	0	0.007	-0.005	8.475	-0.234	-0.234	0.000	0.000	0.000	0.000
119	A	298	GLU	-1	-0.962	-0.991	9.185	-1.076	-1.076	0.000	0.000	0.000	0.000
120	A	299	GLY	0	-0.029	-0.018	11.005	0.147	0.147	0.000	0.000	0.000	0.000
121	A	300	GLY	0	0.016	0.017	13.908	0.080	0.080	0.000	0.000	0.000	0.000
122	A	301	TYR	0	-0.034	-0.087	15.766	0.031	0.031	0.000	0.000	0.000	0.000
123	A	302	GLU	-1	-0.910	-0.957	19.083	-0.291	-0.291	0.000	0.000	0.000	0.000
124	A	303	ASN	0	-0.001	-0.002	15.384	0.076	0.076	0.000	0.000	0.000	0.000
125	A	304	TRP	0	-0.013	-0.016	16.065	0.012	0.012	0.000	0.000	0.000	0.000
126	A	305	LEU	0	0.004	-0.003	19.035	0.032	0.032	0.000	0.000	0.000	0.000
127	A	306	LEU	0	-0.023	-0.008	22.170	0.026	0.026	0.000	0.000	0.000	0.000
128	A	307	CYS	0	-0.093	-0.023	19.191	0.016	0.016	0.000	0.000	0.000	0.000
129	A	308	TYR	0	-0.032	-0.035	17.196	0.014	0.014	0.000	0.000	0.000	0.000
130	A	309	PRO	0	0.067	0.044	22.343	0.002	0.002	0.000	0.000	0.000	0.000
131	A	310	GLN	0	-0.025	-0.024	25.311	0.013	0.013	0.000	0.000	0.000	0.000
132	A	311	TYR	0	-0.049	-0.022	20.763	0.013	0.013	0.000	0.000	0.000	0.000
133	A	312	THR	0	0.009	-0.005	22.957	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	313	THR	0	0.013	0.007	25.277	0.009	0.009	0.000	0.000	0.000	0.000
135	A	314	ASN	0	-0.001	0.011	28.240	0.012	0.012	0.000	0.000	0.000	0.000
136	A	315	ALA	0	-0.013	0.002	29.857	-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:180:SER)