FMO DATABASE

FMODB ID: VQR11

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1284255.387168
FMO2-HF: Nuclear repulsion	1229434.381704
FMO2-HF: Total energy	-54821.005464
FMO2-MP2: Total energy	-54979.351475

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.
-22.562	-24.973	14.061	-6.839	-4.811	-0.06

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 : -0.020 / q_NPA : -0.030

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	-0.036	-0.017	3.481	0.459	2.632	0.009	-1.113	-1.070	0.004
4	A	183	ILE	0	0.019	0.016	5.096	0.153	0.287	-0.001	-0.007	-0.125	0.000
5	A	184	THR	0	-0.028	-0.048	7.802	0.094	0.094	0.000	0.000	0.000	0.000
6	A	185	ALA	0	0.076	0.024	10.917	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	186	LYS	1	0.976	0.988	14.109	0.157	0.157	0.000	0.000	0.000	0.000
8	A	187	GLU	-1	-0.812	-0.852	8.883	-0.347	-0.347	0.000	0.000	0.000	0.000
9	A	188	LEU	0	0.025	0.016	12.648	0.000	0.000	0.000	0.000	0.000	0.000
10	A	189	TYR	0	-0.003	-0.004	13.767	0.039	0.039	0.000	0.000	0.000	0.000
11	A	190	THR	0	-0.029	-0.028	15.055	0.048	0.048	0.000	0.000	0.000	0.000
12	A	191	MET	0	-0.014	-0.013	11.916	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	192	MET	0	-0.064	-0.016	15.947	0.003	0.003	0.000	0.000	0.000	0.000
14	A	193	THR	0	-0.035	-0.007	18.889	0.030	0.030	0.000	0.000	0.000	0.000
15	A	194	ASP	-1	-0.926	-0.942	18.348	-0.124	-0.124	0.000	0.000	0.000	0.000
16	A	195	LYS	1	0.912	0.955	18.702	0.197	0.197	0.000	0.000	0.000	0.000
17	A	196	ASN	0	-0.064	-0.048	19.000	0.011	0.011	0.000	0.000	0.000	0.000
18	A	197	ILE	0	0.008	0.004	13.108	0.011	0.011	0.000	0.000	0.000	0.000
19	A	198	SER	0	-0.008	0.011	16.484	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	199	LEU	0	0.017	-0.008	12.744	-0.076	-0.076	0.000	0.000	0.000	0.000
21	A	200	ILE	0	-0.008	0.004	14.709	0.086	0.086	0.000	0.000	0.000	0.000
22	A	201	ILE	0	0.037	0.021	14.623	-0.145	-0.145	0.000	0.000	0.000	0.000
23	A	202	MET	0	-0.049	-0.025	15.377	0.070	0.070	0.000	0.000	0.000	0.000
24	A	203	ASP	-1	-0.783	-0.867	16.492	-0.620	-0.620	0.000	0.000	0.000	0.000
25	A	204	ALA	0	0.002	-0.011	17.694	0.041	0.041	0.000	0.000	0.000	0.000
26	A	205	ARG	1	0.731	0.841	19.540	0.450	0.450	0.000	0.000	0.000	0.000
27	A	206	ARG	1	0.797	0.889	22.409	0.345	0.345	0.000	0.000	0.000	0.000
28	A	207	MET	0	-0.009	-0.018	25.844	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	208	GLN	0	-0.012	-0.013	27.889	0.004	0.004	0.000	0.000	0.000	0.000
30	A	209	ASP	-1	-0.733	-0.867	25.671	-0.334	-0.334	0.000	0.000	0.000	0.000
31	A	210	TYR	0	-0.060	-0.037	22.902	0.008	0.008	0.000	0.000	0.000	0.000
32	A	211	GLN	0	-0.014	-0.016	26.132	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	212	ASP	-1	-0.914	-0.937	29.482	-0.221	-0.221	0.000	0.000	0.000	0.000
34	A	213	SER	0	-0.079	-0.029	26.905	0.011	0.011	0.000	0.000	0.000	0.000
35	A	214	CYS	0	0.018	0.030	23.219	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	215	ILE	0	0.056	0.039	17.566	0.023	0.023	0.000	0.000	0.000	0.000
37	A	216	LEU	0	-0.009	0.012	21.792	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	217	HIS	0	-0.025	-0.028	21.808	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	218	SER	0	-0.047	-0.016	19.603	-0.034	-0.034	0.000	0.000	0.000	0.000
40	A	219	LEU	0	0.000	0.012	19.333	0.047	0.047	0.000	0.000	0.000	0.000
41	A	220	SER	0	0.022	0.019	20.492	-0.045	-0.045	0.000	0.000	0.000	0.000
42	A	221	VAL	0	-0.059	-0.050	18.503	0.013	0.013	0.000	0.000	0.000	0.000
43	A	222	PRO	0	0.024	0.023	20.407	-0.041	-0.041	0.000	0.000	0.000	0.000
44	A	223	GLU	-1	-0.836	-0.910	22.203	-0.392	-0.392	0.000	0.000	0.000	0.000
45	A	224	GLU	-1	-0.824	-0.917	23.169	-0.329	-0.329	0.000	0.000	0.000	0.000
46	A	225	ALA	0	-0.082	-0.038	23.770	0.028	0.028	0.000	0.000	0.000	0.000
47	A	226	ILE	0	-0.040	-0.020	18.349	-0.029	-0.029	0.000	0.000	0.000	0.000
48	A	227	SER	0	0.023	0.013	21.395	0.036	0.036	0.000	0.000	0.000	0.000
49	A	228	PRO	0	0.007	-0.013	19.265	-0.032	-0.032	0.000	0.000	0.000	0.000
50	A	229	GLY	0	-0.007	-0.004	19.034	0.039	0.039	0.000	0.000	0.000	0.000
51	A	230	VAL	0	-0.041	0.015	19.592	0.022	0.022	0.000	0.000	0.000	0.000
52	A	231	THR	0	0.070	0.026	18.902	-0.057	-0.057	0.000	0.000	0.000	0.000
53	A	232	ALA	0	0.068	0.025	17.497	0.000	0.000	0.000	0.000	0.000	0.000
54	A	233	SER	0	-0.015	-0.019	19.218	0.007	0.007	0.000	0.000	0.000	0.000
55	A	234	TRP	0	0.032	0.020	22.727	0.024	0.024	0.000	0.000	0.000	0.000
56	A	235	ILE	0	0.057	0.039	18.289	0.021	0.021	0.000	0.000	0.000	0.000
57	A	236	GLU	-1	-0.848	-0.915	22.461	-0.357	-0.357	0.000	0.000	0.000	0.000
58	A	237	ALA	0	-0.025	-0.026	24.002	0.022	0.022	0.000	0.000	0.000	0.000
59	A	238	HIS	1	0.818	0.900	25.536	0.339	0.339	0.000	0.000	0.000	0.000
60	A	239	LEU	0	0.002	0.035	22.156	0.005	0.005	0.000	0.000	0.000	0.000
61	A	240	PRO	0	0.069	0.037	26.762	0.022	0.022	0.000	0.000	0.000	0.000
62	A	241	ASP	-1	-0.801	-0.908	28.172	-0.257	-0.257	0.000	0.000	0.000	0.000
63	A	242	ASP	-1	-0.883	-0.935	28.657	-0.261	-0.261	0.000	0.000	0.000	0.000
64	A	243	SER	0	-0.008	-0.016	24.617	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	244	LYS	1	0.788	0.889	23.951	0.236	0.236	0.000	0.000	0.000	0.000
66	A	245	ASP	-1	-0.837	-0.901	24.595	-0.319	-0.319	0.000	0.000	0.000	0.000
67	A	246	THR	0	0.006	-0.003	20.843	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	247	TRP	0	0.019	-0.002	16.814	-0.055	-0.055	0.000	0.000	0.000	0.000
69	A	248	LYS	1	0.824	0.915	19.932	0.280	0.280	0.000	0.000	0.000	0.000
70	A	249	LYS	1	0.799	0.892	21.167	0.305	0.305	0.000	0.000	0.000	0.000
71	A	250	ARG	1	0.836	0.916	15.938	0.546	0.546	0.000	0.000	0.000	0.000
72	A	251	GLY	0	0.030	0.016	15.617	-0.083	-0.083	0.000	0.000	0.000	0.000
73	A	252	ASN	0	-0.065	-0.038	16.994	0.014	0.014	0.000	0.000	0.000	0.000
74	A	253	VAL	0	-0.032	-0.013	14.644	0.067	0.067	0.000	0.000	0.000	0.000
75	A	254	GLU	-1	-0.811	-0.878	11.435	-0.598	-0.598	0.000	0.000	0.000	0.000
76	A	255	TYR	0	0.027	0.012	6.947	-0.086	-0.086	0.000	0.000	0.000	0.000
77	A	256	VAL	0	0.015	0.002	10.150	0.199	0.199	0.000	0.000	0.000	0.000
78	A	257	VAL	0	0.008	0.009	9.849	-0.369	-0.369	0.000	0.000	0.000	0.000
79	A	258	LEU	0	-0.023	-0.012	10.434	0.214	0.214	0.000	0.000	0.000	0.000
80	A	259	LEU	0	0.029	0.012	12.645	-0.106	-0.106	0.000	0.000	0.000	0.000
81	A	260	ASP	-1	-0.733	-0.848	15.319	-0.658	-0.658	0.000	0.000	0.000	0.000
82	A	261	TRP	0	0.017	-0.022	18.165	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	262	PHE	0	-0.050	-0.022	17.843	0.025	0.025	0.000	0.000	0.000	0.000
84	A	263	SER	0	-0.082	-0.053	13.837	0.012	0.012	0.000	0.000	0.000	0.000
85	A	264	SER	0	0.007	0.005	10.269	-0.033	-0.033	0.000	0.000	0.000	0.000
86	A	265	ALA	0	-0.006	-0.013	5.639	0.065	0.065	0.000	0.000	0.000	0.000
87	A	266	LYS	1	0.808	0.897	7.600	0.695	0.695	0.000	0.000	0.000	0.000
88	A	267	ASP	-1	-0.781	-0.878	9.245	-0.584	-0.584	0.000	0.000	0.000	0.000
89	A	268	LEU	0	-0.025	-0.007	9.459	0.066	0.066	0.000	0.000	0.000	0.000
90	A	269	GLN	0	0.006	-0.016	12.277	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	270	ILE	0	-0.040	-0.034	14.705	-0.048	-0.048	0.000	0.000	0.000	0.000
92	A	271	GLY	0	0.037	0.013	16.971	0.063	0.063	0.000	0.000	0.000	0.000
93	A	272	THR	0	0.000	0.015	15.229	0.042	0.042	0.000	0.000	0.000	0.000
94	A	273	THR	0	0.057	0.034	16.745	-0.051	-0.051	0.000	0.000	0.000	0.000
95	A	274	LEU	0	0.082	0.027	12.967	-0.047	-0.047	0.000	0.000	0.000	0.000
96	A	275	ARG	1	0.786	0.902	11.274	0.714	0.714	0.000	0.000	0.000	0.000
97	A	276	SER	0	-0.036	-0.023	13.257	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	277	LEU	0	0.014	0.017	14.156	0.011	0.011	0.000	0.000	0.000	0.000
99	A	278	LYS	1	0.857	0.908	4.746	4.224	4.251	-0.001	-0.003	-0.023	0.000
100	A	279	ASP	-1	-0.797	-0.890	10.909	-0.915	-0.915	0.000	0.000	0.000	0.000
101	A	280	ALA	0	-0.017	-0.011	12.656	0.064	0.064	0.000	0.000	0.000	0.000
102	A	281	LEU	0	-0.063	-0.031	11.977	0.075	0.075	0.000	0.000	0.000	0.000
103	A	282	PHE	0	-0.042	-0.027	6.331	-0.156	-0.156	0.000	0.000	0.000	0.000
104	A	283	LYS	1	0.802	0.928	10.529	0.556	0.556	0.000	0.000	0.000	0.000
105	A	284	TRP	0	0.006	-0.001	12.807	0.132	0.132	0.000	0.000	0.000	0.000
106	A	285	GLU	-1	-0.872	-0.933	16.264	-0.375	-0.375	0.000	0.000	0.000	0.000
107	A	286	SER	0	0.042	-0.016	16.995	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	287	LYS	1	0.891	0.954	19.044	0.285	0.285	0.000	0.000	0.000	0.000
109	A	288	THR	0	-0.050	-0.021	17.633	0.051	0.051	0.000	0.000	0.000	0.000
110	A	289	VAL	0	0.042	0.040	14.051	-0.050	-0.050	0.000	0.000	0.000	0.000
111	A	290	LEU	0	0.020	0.002	10.357	0.057	0.057	0.000	0.000	0.000	0.000
112	A	291	ARG	1	0.807	0.895	12.179	0.515	0.515	0.000	0.000	0.000	0.000
113	A	292	ASN	0	-0.049	-0.030	6.978	0.047	0.047	0.000	0.000	0.000	0.000
114	A	293	GLU	-1	-0.764	-0.850	1.708	-25.541	-30.352	14.055	-5.694	-3.549	-0.064
115	A	294	PRO	0	-0.043	-0.018	5.971	0.028	0.028	0.000	0.000	0.000	0.000
116	A	295	LEU	0	-0.029	-0.009	4.304	-1.147	-1.081	-0.001	-0.022	-0.044	0.000
117	A	296	VAL	0	-0.022	-0.018	7.193	0.761	0.761	0.000	0.000	0.000	0.000
118	A	297	LEU	0	0.014	0.004	8.627	-0.129	-0.129	0.000	0.000	0.000	0.000
119	A	298	GLU	-1	-0.838	-0.914	9.621	-0.772	-0.772	0.000	0.000	0.000	0.000
120	A	299	GLY	0	0.009	0.001	11.390	0.149	0.149	0.000	0.000	0.000	0.000
121	A	300	GLY	0	0.012	0.018	14.277	0.083	0.083	0.000	0.000	0.000	0.000
122	A	301	TYR	0	0.008	-0.030	16.082	0.032	0.032	0.000	0.000	0.000	0.000
123	A	302	GLU	-1	-0.910	-0.957	19.269	-0.269	-0.269	0.000	0.000	0.000	0.000
124	A	303	ASN	0	-0.038	-0.034	14.949	0.106	0.106	0.000	0.000	0.000	0.000
125	A	304	TRP	0	-0.010	-0.010	16.372	0.012	0.012	0.000	0.000	0.000	0.000
126	A	305	LEU	0	-0.004	-0.008	19.247	0.038	0.038	0.000	0.000	0.000	0.000
127	A	306	LEU	0	-0.028	-0.001	22.046	0.036	0.036	0.000	0.000	0.000	0.000
128	A	307	CYS	0	-0.095	-0.036	19.322	0.036	0.036	0.000	0.000	0.000	0.000
129	A	308	TYR	0	-0.026	-0.025	17.509	0.024	0.024	0.000	0.000	0.000	0.000
130	A	309	PRO	0	0.055	0.036	22.351	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	310	GLN	0	-0.025	-0.022	25.315	0.002	0.002	0.000	0.000	0.000	0.000
132	A	311	TYR	0	-0.037	-0.024	20.870	0.014	0.014	0.000	0.000	0.000	0.000
133	A	312	THR	0	0.024	-0.005	22.764	-0.056	-0.056	0.000	0.000	0.000	0.000
134	A	313	THR	0	-0.025	-0.016	24.985	0.023	0.023	0.000	0.000	0.000	0.000
135	A	314	ASN	0	-0.033	-0.014	28.004	0.027	0.027	0.000	0.000	0.000	0.000
136	A	315	ALA	0	-0.011	0.010	29.677	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:180:SER)