FMO DATABASE

FMODB ID: JQVQ9

Calculation Name: 2GWF-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GWF

Chain ID: D

ChEMBL ID:

UniProt ID: Q9H4P4

Base Structure: X-ray

Registration Date: 2023-09-23

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	126
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1116252.556312
FMO2-HF: Nuclear repulsion	1065211.201612
FMO2-HF: Total energy	-51041.3547
FMO2-MP2: Total energy	-51186.249259

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(D:192:SER)

Summations of interaction energy for fragment #1(D:192: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.
-35.416	-25.997	9.241	-8.893	-9.767	-0.045

Interaction energy analysis for fragmet #1(D:192:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.019

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	D	194	ILE	0	-0.004	0.005	2.880	-2.968	0.256	0.389	-1.643	-1.971	0.008
4	D	195	GLU	-1	-0.766	-0.850	2.047	-33.017	-28.103	8.784	-6.785	-6.913	-0.054
5	D	196	TYR	0	0.019	0.002	2.926	-0.414	0.867	0.068	-0.465	-0.883	0.001
6	D	197	ASN	0	-0.040	-0.017	5.896	0.377	0.377	0.000	0.000	0.000	0.000
7	D	198	GLU	-1	-0.903	-0.946	7.326	-0.134	-0.134	0.000	0.000	0.000	0.000
8	D	199	ILE	0	-0.007	-0.009	6.187	0.123	0.123	0.000	0.000	0.000	0.000
9	D	200	LEU	0	-0.013	-0.011	9.676	0.230	0.230	0.000	0.000	0.000	0.000
10	D	201	GLU	-1	-0.971	-0.981	11.774	-0.035	-0.035	0.000	0.000	0.000	0.000
11	D	202	TRP	0	0.036	0.012	12.577	0.002	0.002	0.000	0.000	0.000	0.000
12	D	203	VAL	0	0.001	0.001	13.431	0.082	0.082	0.000	0.000	0.000	0.000
13	D	204	ASN	0	-0.022	-0.020	15.727	0.064	0.064	0.000	0.000	0.000	0.000
14	D	205	SER	0	-0.087	-0.039	17.406	0.067	0.067	0.000	0.000	0.000	0.000
15	D	206	LEU	0	-0.031	-0.008	17.186	0.047	0.047	0.000	0.000	0.000	0.000
16	D	207	GLN	0	-0.019	-0.012	20.544	0.019	0.019	0.000	0.000	0.000	0.000
17	D	208	PRO	0	0.035	0.004	23.743	-0.018	-0.018	0.000	0.000	0.000	0.000
18	D	209	ALA	0	-0.042	-0.018	24.720	0.021	0.021	0.000	0.000	0.000	0.000
19	D	210	ARG	1	0.806	0.889	26.853	0.149	0.149	0.000	0.000	0.000	0.000
20	D	211	VAL	0	0.024	0.010	27.645	0.001	0.001	0.000	0.000	0.000	0.000
21	D	212	THR	0	-0.050	-0.029	30.584	0.004	0.004	0.000	0.000	0.000	0.000
22	D	213	ARG	1	0.848	0.906	33.505	0.129	0.129	0.000	0.000	0.000	0.000
23	D	214	TRP	0	0.135	0.052	26.211	-0.001	-0.001	0.000	0.000	0.000	0.000
24	D	215	GLY	0	-0.063	-0.028	32.520	-0.002	-0.002	0.000	0.000	0.000	0.000
25	D	216	GLY	0	-0.013	-0.007	34.411	0.006	0.006	0.000	0.000	0.000	0.000
26	D	217	MET	0	-0.016	0.001	27.921	-0.003	-0.003	0.000	0.000	0.000	0.000
27	D	218	ILE	0	-0.031	-0.023	29.806	0.011	0.011	0.000	0.000	0.000	0.000
28	D	219	SER	0	-0.008	-0.027	27.851	-0.010	-0.010	0.000	0.000	0.000	0.000
29	D	220	THR	0	-0.035	-0.012	27.632	-0.009	-0.009	0.000	0.000	0.000	0.000
30	D	221	PRO	0	-0.040	0.002	25.594	0.017	0.017	0.000	0.000	0.000	0.000
31	D	222	ASP	-1	-0.790	-0.900	28.040	-0.163	-0.163	0.000	0.000	0.000	0.000
32	D	223	ALA	0	0.043	-0.001	26.616	-0.014	-0.014	0.000	0.000	0.000	0.000
33	D	224	VAL	0	-0.021	-0.004	26.759	-0.009	-0.009	0.000	0.000	0.000	0.000
34	D	225	LEU	0	0.006	0.007	27.724	-0.008	-0.008	0.000	0.000	0.000	0.000
35	D	226	GLN	0	0.022	0.012	22.043	0.008	0.008	0.000	0.000	0.000	0.000
36	D	227	ALA	0	0.002	0.010	23.263	-0.025	-0.025	0.000	0.000	0.000	0.000
37	D	228	VAL	0	-0.032	-0.020	24.061	-0.006	-0.006	0.000	0.000	0.000	0.000
38	D	229	ILE	0	-0.009	-0.011	21.721	-0.002	-0.002	0.000	0.000	0.000	0.000
39	D	230	LYS	1	0.887	0.934	16.437	0.411	0.411	0.000	0.000	0.000	0.000
40	D	231	ARG	1	0.824	0.900	19.886	0.136	0.136	0.000	0.000	0.000	0.000
41	D	232	SER	0	-0.003	-0.037	21.546	0.004	0.004	0.000	0.000	0.000	0.000
42	D	233	LEU	0	0.001	0.017	16.930	-0.003	-0.003	0.000	0.000	0.000	0.000
43	D	234	VAL	0	0.005	0.016	16.796	-0.018	-0.018	0.000	0.000	0.000	0.000
44	D	235	GLU	-1	-0.845	-0.897	18.261	-0.161	-0.161	0.000	0.000	0.000	0.000
45	D	236	SER	0	-0.079	-0.050	18.285	0.007	0.007	0.000	0.000	0.000	0.000
46	D	237	GLY	0	0.020	0.011	16.423	-0.006	-0.006	0.000	0.000	0.000	0.000
47	D	238	CYS	0	-0.096	-0.025	13.954	-0.063	-0.063	0.000	0.000	0.000	0.000
48	D	239	PRO	0	0.087	0.037	8.550	0.043	0.043	0.000	0.000	0.000	0.000
49	D	240	ALA	0	0.002	-0.020	9.889	-0.109	-0.109	0.000	0.000	0.000	0.000
50	D	241	SER	0	-0.079	-0.057	5.459	0.670	0.670	0.000	0.000	0.000	0.000
51	D	242	ILE	0	0.044	0.016	8.061	-0.152	-0.152	0.000	0.000	0.000	0.000
52	D	243	VAL	0	-0.001	0.010	10.593	0.215	0.215	0.000	0.000	0.000	0.000
53	D	244	ASN	0	-0.057	-0.040	12.831	0.258	0.258	0.000	0.000	0.000	0.000
54	D	245	GLU	-1	-0.745	-0.852	10.682	-0.840	-0.840	0.000	0.000	0.000	0.000
55	D	246	LEU	0	0.003	-0.005	13.421	0.083	0.083	0.000	0.000	0.000	0.000
56	D	247	ILE	0	-0.053	-0.026	15.645	0.086	0.086	0.000	0.000	0.000	0.000
57	D	248	GLU	-1	-0.948	-0.971	16.699	-0.359	-0.359	0.000	0.000	0.000	0.000
58	D	249	ASN	0	-0.016	-0.009	14.880	0.105	0.105	0.000	0.000	0.000	0.000
59	D	250	ALA	0	-0.030	-0.002	18.736	0.004	0.004	0.000	0.000	0.000	0.000
60	D	251	HIS	0	-0.017	-0.011	21.755	0.031	0.031	0.000	0.000	0.000	0.000
61	D	252	GLU	-1	-0.732	-0.839	23.447	-0.198	-0.198	0.000	0.000	0.000	0.000
62	D	253	ARG	1	0.819	0.906	22.833	0.254	0.254	0.000	0.000	0.000	0.000
63	D	254	SER	0	-0.009	0.001	19.634	0.021	0.021	0.000	0.000	0.000	0.000
64	D	255	TRP	0	-0.040	-0.020	20.040	-0.018	-0.018	0.000	0.000	0.000	0.000
65	D	256	PRO	0	0.057	0.058	19.929	0.029	0.029	0.000	0.000	0.000	0.000
66	D	257	GLN	0	0.047	-0.006	21.929	0.031	0.031	0.000	0.000	0.000	0.000
67	D	258	GLY	0	0.040	0.033	24.824	0.017	0.017	0.000	0.000	0.000	0.000
68	D	259	LEU	0	-0.012	-0.010	23.277	0.011	0.011	0.000	0.000	0.000	0.000
69	D	260	ALA	0	0.015	0.020	25.466	0.009	0.009	0.000	0.000	0.000	0.000
70	D	261	THR	0	0.052	0.035	26.816	0.008	0.008	0.000	0.000	0.000	0.000
71	D	262	LEU	0	0.021	-0.003	30.676	-0.003	-0.003	0.000	0.000	0.000	0.000
72	D	263	GLU	-1	-0.924	-0.960	33.273	-0.119	-0.119	0.000	0.000	0.000	0.000
73	D	264	THR	0	0.007	0.000	29.190	0.005	0.005	0.000	0.000	0.000	0.000
74	D	265	ARG	1	0.786	0.880	28.176	0.195	0.195	0.000	0.000	0.000	0.000
75	D	266	GLN	0	-0.095	-0.050	31.659	0.001	0.001	0.000	0.000	0.000	0.000
76	D	267	MET	0	-0.014	0.000	32.917	0.006	0.006	0.000	0.000	0.000	0.000
77	D	268	ASN	0	0.001	-0.009	28.501	0.014	0.014	0.000	0.000	0.000	0.000
78	D	269	ARG	1	0.856	0.932	30.993	0.141	0.141	0.000	0.000	0.000	0.000
79	D	270	ARG	1	0.860	0.891	31.832	0.132	0.132	0.000	0.000	0.000	0.000
80	D	271	TYR	0	0.005	0.002	25.192	0.002	0.002	0.000	0.000	0.000	0.000
81	D	272	TYR	0	0.028	-0.010	26.586	-0.007	-0.007	0.000	0.000	0.000	0.000
82	D	273	GLU	-1	-0.900	-0.929	27.206	-0.169	-0.169	0.000	0.000	0.000	0.000
83	D	274	ASN	0	-0.045	-0.022	26.742	0.009	0.009	0.000	0.000	0.000	0.000
84	D	275	TYR	0	-0.010	-0.016	21.785	-0.002	-0.002	0.000	0.000	0.000	0.000
85	D	276	VAL	0	-0.030	0.001	20.322	0.026	0.026	0.000	0.000	0.000	0.000
86	D	277	ALA	0	0.012	0.007	20.652	-0.043	-0.043	0.000	0.000	0.000	0.000
87	D	278	LYS	1	0.803	0.896	18.934	0.461	0.461	0.000	0.000	0.000	0.000
88	D	279	ARG	1	0.798	0.878	21.894	0.193	0.193	0.000	0.000	0.000	0.000
89	D	280	ILE	0	0.028	0.023	21.016	-0.012	-0.012	0.000	0.000	0.000	0.000
90	D	281	PRO	0	0.032	0.003	22.205	0.031	0.031	0.000	0.000	0.000	0.000
91	D	282	GLY	0	0.007	0.005	25.171	0.006	0.006	0.000	0.000	0.000	0.000
92	D	283	LYS	1	0.864	0.943	25.764	0.207	0.207	0.000	0.000	0.000	0.000
93	D	284	GLN	0	0.003	0.000	28.457	0.002	0.002	0.000	0.000	0.000	0.000
94	D	285	ALA	0	0.020	0.002	24.647	0.001	0.001	0.000	0.000	0.000	0.000
95	D	286	VAL	0	0.000	-0.001	23.105	0.010	0.010	0.000	0.000	0.000	0.000
96	D	287	VAL	0	0.023	0.015	17.396	-0.004	-0.004	0.000	0.000	0.000	0.000
97	D	288	VAL	0	-0.007	-0.009	18.695	0.033	0.033	0.000	0.000	0.000	0.000
98	D	289	MET	0	0.045	0.029	12.404	0.004	0.004	0.000	0.000	0.000	0.000
99	D	290	ALA	0	0.078	0.034	12.105	0.073	0.073	0.000	0.000	0.000	0.000
100	D	291	CYS	0	-0.053	-0.030	10.987	0.049	0.049	0.000	0.000	0.000	0.000
101	D	292	GLU	-1	-0.846	-0.905	13.001	-0.445	-0.445	0.000	0.000	0.000	0.000
102	D	293	ASN	0	-0.010	-0.034	16.488	0.123	0.123	0.000	0.000	0.000	0.000
103	D	294	GLN	0	0.036	0.020	13.710	0.073	0.073	0.000	0.000	0.000	0.000
104	D	295	HIS	0	-0.074	-0.031	17.729	0.019	0.019	0.000	0.000	0.000	0.000
105	D	296	MET	0	-0.051	-0.006	20.788	0.034	0.034	0.000	0.000	0.000	0.000
106	D	297	GLY	0	0.058	0.043	20.711	0.033	0.033	0.000	0.000	0.000	0.000
107	D	298	ASP	-1	-0.904	-0.957	18.300	-0.309	-0.309	0.000	0.000	0.000	0.000
108	D	299	ASP	-1	-0.908	-0.961	19.302	-0.253	-0.253	0.000	0.000	0.000	0.000
109	D	300	MET	0	-0.072	-0.019	21.427	0.016	0.016	0.000	0.000	0.000	0.000
110	D	301	VAL	0	-0.050	-0.022	16.230	-0.012	-0.012	0.000	0.000	0.000	0.000
111	D	302	GLN	0	0.019	0.010	15.213	0.063	0.063	0.000	0.000	0.000	0.000
112	D	303	GLU	-1	-0.902	-0.945	9.620	-0.880	-0.880	0.000	0.000	0.000	0.000
113	D	304	PRO	0	-0.007	-0.017	9.350	0.068	0.068	0.000	0.000	0.000	0.000
114	D	305	GLY	0	0.040	0.000	10.990	0.023	0.023	0.000	0.000	0.000	0.000
115	D	306	LEU	0	-0.047	0.013	14.709	0.018	0.018	0.000	0.000	0.000	0.000
116	D	307	VAL	0	0.012	0.002	18.216	-0.009	-0.009	0.000	0.000	0.000	0.000
117	D	308	MET	0	-0.004	0.008	20.507	0.035	0.035	0.000	0.000	0.000	0.000
118	D	309	ILE	0	0.021	0.004	24.275	0.000	0.000	0.000	0.000	0.000	0.000
119	D	310	PHE	0	0.008	0.006	26.703	0.010	0.010	0.000	0.000	0.000	0.000
120	D	311	ALA	0	-0.002	-0.001	30.760	0.003	0.003	0.000	0.000	0.000	0.000
121	D	312	HIS	0	-0.034	-0.017	34.148	0.011	0.011	0.000	0.000	0.000	0.000
122	D	313	GLY	0	0.027	0.019	34.173	-0.002	-0.002	0.000	0.000	0.000	0.000
123	D	314	VAL	0	-0.021	0.007	27.775	-0.005	-0.005	0.000	0.000	0.000	0.000
124	D	315	GLU	-1	-0.803	-0.875	30.845	-0.132	-0.132	0.000	0.000	0.000	0.000
125	D	316	GLU	-1	-0.789	-0.875	29.453	-0.179	-0.179	0.000	0.000	0.000	0.000
126	D	317	ILE	0	-0.013	0.007	27.328	0.014	0.014	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(D:192:SER)