FMO DATABASE

FMODB ID: QY2VY

Calculation Name: 2GWO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GWO

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UII6

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	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	169
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1753556.699534
FMO2-HF: Nuclear repulsion	1687526.400615
FMO2-HF: Total energy	-66030.298919
FMO2-MP2: Total energy	-66222.596915

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:25:PRO)

Summations of interaction energy for fragment #1(A:25:PRO)

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.
5.051	6.665	-0.015	-0.637	-0.962	0.004

Interaction energy analysis for fragmet #1(A:25:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.021

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	27	THR	0	0.067	0.023	3.838	0.154	1.677	-0.014	-0.634	-0.875	0.004
4	A	28	LEU	0	0.072	0.028	6.094	0.302	0.302	0.000	0.000	0.000	0.000
5	A	29	ALA	0	0.000	-0.008	9.300	0.132	0.132	0.000	0.000	0.000	0.000
6	A	30	SER	0	-0.028	-0.021	7.582	0.159	0.159	0.000	0.000	0.000	0.000
7	A	31	LEU	0	0.024	0.018	7.215	0.183	0.183	0.000	0.000	0.000	0.000
8	A	32	GLN	0	0.030	0.003	10.286	0.197	0.197	0.000	0.000	0.000	0.000
9	A	33	ARG	1	0.922	0.973	12.342	0.735	0.735	0.000	0.000	0.000	0.000
10	A	34	LEU	0	0.014	0.003	10.166	0.057	0.057	0.000	0.000	0.000	0.000
11	A	35	LEU	0	-0.022	-0.012	13.199	0.070	0.070	0.000	0.000	0.000	0.000
12	A	36	TRP	0	0.018	0.010	15.892	0.039	0.039	0.000	0.000	0.000	0.000
13	A	37	VAL	0	-0.043	-0.024	15.992	0.022	0.022	0.000	0.000	0.000	0.000
14	A	38	ARG	1	0.875	0.937	16.494	0.120	0.120	0.000	0.000	0.000	0.000
15	A	39	GLN	0	0.022	0.032	19.134	0.020	0.020	0.000	0.000	0.000	0.000
16	A	40	ALA	0	0.004	0.004	21.963	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	41	ALA	0	-0.005	-0.011	25.326	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	42	THR	0	-0.034	-0.013	28.610	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	43	LEU	0	0.025	0.014	25.634	0.001	0.001	0.000	0.000	0.000	0.000
20	A	44	ASN	0	-0.025	-0.004	28.950	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	45	HIS	1	0.848	0.890	29.766	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	46	ILE	0	-0.038	-0.031	29.268	0.001	0.001	0.000	0.000	0.000	0.000
23	A	47	ASP	-1	-0.779	-0.849	26.273	0.022	0.022	0.000	0.000	0.000	0.000
24	A	48	GLU	-1	-0.840	-0.899	26.984	0.099	0.099	0.000	0.000	0.000	0.000
25	A	49	VAL	0	-0.044	-0.034	21.715	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	50	TRP	0	0.033	0.004	20.037	0.020	0.020	0.000	0.000	0.000	0.000
27	A	51	PRO	0	0.023	0.016	23.660	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	52	SER	0	-0.034	-0.019	26.828	0.005	0.005	0.000	0.000	0.000	0.000
29	A	53	LEU	0	-0.030	-0.013	22.363	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	54	PHE	0	0.007	-0.014	25.828	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	55	LEU	0	-0.010	0.015	21.029	0.003	0.003	0.000	0.000	0.000	0.000
32	A	56	GLY	0	0.052	0.005	25.761	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	57	ASP	-1	-0.819	-0.874	28.115	0.012	0.012	0.000	0.000	0.000	0.000
34	A	58	ALA	0	0.058	0.006	30.236	0.005	0.005	0.000	0.000	0.000	0.000
35	A	59	TYR	0	-0.080	-0.035	33.162	0.000	0.000	0.000	0.000	0.000	0.000
36	A	60	ALA	0	-0.006	-0.019	32.531	0.001	0.001	0.000	0.000	0.000	0.000
37	A	61	ALA	0	0.028	0.027	32.680	0.003	0.003	0.000	0.000	0.000	0.000
38	A	62	ARG	1	0.917	0.958	34.611	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	63	ASP	-1	-0.841	-0.915	37.630	0.021	0.021	0.000	0.000	0.000	0.000
40	A	64	LYS	1	0.956	0.953	38.893	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	65	SER	0	0.009	0.021	40.884	0.004	0.004	0.000	0.000	0.000	0.000
42	A	66	LYS	1	0.972	0.994	35.372	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	67	LEU	0	0.003	-0.011	34.894	0.003	0.003	0.000	0.000	0.000	0.000
44	A	68	ILE	0	-0.031	-0.008	37.527	0.004	0.004	0.000	0.000	0.000	0.000
45	A	69	GLN	0	-0.059	-0.030	39.512	0.002	0.002	0.000	0.000	0.000	0.000
46	A	70	LEU	0	-0.043	-0.013	33.340	0.001	0.001	0.000	0.000	0.000	0.000
47	A	71	GLY	0	0.010	0.013	35.648	0.006	0.006	0.000	0.000	0.000	0.000
48	A	72	ILE	0	-0.052	-0.027	32.707	0.005	0.005	0.000	0.000	0.000	0.000
49	A	73	THR	0	0.016	-0.022	33.826	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	74	HIS	0	0.026	0.045	31.017	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	75	VAL	0	0.017	0.010	31.263	0.000	0.000	0.000	0.000	0.000	0.000
52	A	76	VAL	0	-0.016	-0.004	25.855	0.000	0.000	0.000	0.000	0.000	0.000
53	A	77	ASN	0	-0.003	-0.004	28.390	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	78	ALA	0	0.002	-0.011	24.990	0.002	0.002	0.000	0.000	0.000	0.000
55	A	79	ALA	0	0.016	0.003	26.925	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	80	ALA	0	0.025	0.015	29.525	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	81	GLY	0	0.129	0.060	32.247	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	82	LYS	1	0.942	0.961	34.923	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	83	PHE	0	-0.028	-0.017	35.898	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	84	GLN	0	-0.019	0.000	29.778	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	85	VAL	0	-0.063	-0.027	31.886	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	86	ASP	-1	-0.913	-0.962	34.913	0.026	0.026	0.000	0.000	0.000	0.000
63	A	87	THR	0	-0.028	0.004	35.352	0.000	0.000	0.000	0.000	0.000	0.000
64	A	88	GLY	0	0.041	0.002	36.559	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	89	ALA	0	0.051	0.010	37.806	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	90	LYS	1	0.941	0.961	39.308	-0.034	-0.034	0.000	0.000	0.000	0.000
67	A	91	PHE	0	-0.025	0.004	39.263	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	92	TYR	0	-0.004	-0.039	35.856	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	93	ARG	1	0.922	0.976	41.213	-0.029	-0.029	0.000	0.000	0.000	0.000
70	A	94	GLY	0	-0.039	-0.011	44.274	0.001	0.001	0.000	0.000	0.000	0.000
71	A	95	MET	0	-0.020	0.011	39.444	0.000	0.000	0.000	0.000	0.000	0.000
72	A	96	SER	0	0.018	0.012	41.764	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	97	LEU	0	-0.046	-0.007	36.207	0.003	0.003	0.000	0.000	0.000	0.000
74	A	98	GLU	-1	-0.920	-0.963	34.180	0.070	0.070	0.000	0.000	0.000	0.000
75	A	99	TYR	0	-0.004	-0.002	34.064	0.000	0.000	0.000	0.000	0.000	0.000
76	A	100	TYR	0	0.002	-0.006	27.172	0.006	0.006	0.000	0.000	0.000	0.000
77	A	101	GLY	0	-0.048	-0.018	30.355	0.000	0.000	0.000	0.000	0.000	0.000
78	A	102	ILE	0	0.006	-0.009	25.324	0.005	0.005	0.000	0.000	0.000	0.000
79	A	103	GLU	-1	-0.980	-0.985	28.977	0.027	0.027	0.000	0.000	0.000	0.000
80	A	104	ALA	0	-0.006	0.010	24.728	0.000	0.000	0.000	0.000	0.000	0.000
81	A	105	ASP	-1	-0.856	-0.912	26.151	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	106	ASP	-1	-0.870	-0.948	22.850	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	107	ASN	0	0.048	0.042	23.848	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	108	PRO	0	-0.033	-0.039	19.311	0.011	0.011	0.000	0.000	0.000	0.000
85	A	109	PHE	0	0.013	-0.006	19.289	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	110	PHE	0	-0.006	0.026	21.559	0.013	0.013	0.000	0.000	0.000	0.000
87	A	111	ASP	-1	-0.840	-0.919	19.913	0.086	0.086	0.000	0.000	0.000	0.000
88	A	112	LEU	0	0.002	-0.002	19.036	0.008	0.008	0.000	0.000	0.000	0.000
89	A	113	SER	0	-0.022	-0.040	16.508	0.026	0.026	0.000	0.000	0.000	0.000
90	A	114	VAL	0	-0.007	0.014	18.110	0.029	0.029	0.000	0.000	0.000	0.000
91	A	115	TYR	0	-0.014	-0.033	21.123	0.004	0.004	0.000	0.000	0.000	0.000
92	A	116	PHE	0	0.017	0.015	14.346	0.009	0.009	0.000	0.000	0.000	0.000
93	A	117	LEU	0	0.025	0.008	18.921	0.006	0.006	0.000	0.000	0.000	0.000
94	A	118	PRO	0	-0.039	-0.018	20.652	0.000	0.000	0.000	0.000	0.000	0.000
95	A	119	VAL	0	0.076	0.046	22.129	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	120	ALA	0	0.031	0.029	19.677	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	121	ARG	1	0.900	0.942	21.779	-0.203	-0.203	0.000	0.000	0.000	0.000
98	A	122	TYR	0	0.000	0.004	24.640	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	123	ILE	0	0.005	0.005	23.081	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	124	ARG	1	0.999	0.994	22.424	-0.247	-0.247	0.000	0.000	0.000	0.000
101	A	125	ALA	0	-0.017	-0.013	25.417	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	126	ALA	0	-0.003	0.024	28.740	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	127	LEU	0	0.003	-0.004	24.894	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	128	SER	0	-0.114	-0.048	28.847	0.001	0.001	0.000	0.000	0.000	0.000
105	A	129	VAL	0	-0.050	-0.013	30.357	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	130	PRO	0	0.024	0.007	33.232	0.000	0.000	0.000	0.000	0.000	0.000
107	A	131	GLN	0	0.056	-0.005	35.077	0.003	0.003	0.000	0.000	0.000	0.000
108	A	132	GLY	0	-0.011	0.007	32.362	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	133	ARG	1	0.917	0.981	31.223	-0.085	-0.085	0.000	0.000	0.000	0.000
110	A	134	VAL	0	0.008	0.003	27.141	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	135	LEU	0	-0.003	0.021	28.440	0.000	0.000	0.000	0.000	0.000	0.000
112	A	136	VAL	0	-0.010	0.006	23.548	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	137	HIS	0	-0.036	-0.044	26.406	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	138	CYM	-1	-0.764	-0.801	25.263	0.014	0.014	0.000	0.000	0.000	0.000
115	A	139	ALA	0	-0.074	-0.080	27.347	0.000	0.000	0.000	0.000	0.000	0.000
116	A	140	MET	0	0.016	-0.040	27.102	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	141	GLY	0	-0.017	-0.015	25.735	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	142	VAL	0	0.035	0.029	21.968	0.005	0.005	0.000	0.000	0.000	0.000
119	A	143	SER	0	0.069	0.023	20.171	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	144	ARG	1	0.884	0.929	19.894	0.007	0.007	0.000	0.000	0.000	0.000
121	A	145	SER	0	0.033	0.019	21.115	0.015	0.015	0.000	0.000	0.000	0.000
122	A	146	ALA	0	0.066	0.022	19.033	0.021	0.021	0.000	0.000	0.000	0.000
123	A	147	THR	0	-0.005	-0.027	15.817	0.022	0.022	0.000	0.000	0.000	0.000
124	A	148	LEU	0	-0.022	-0.009	16.955	0.040	0.040	0.000	0.000	0.000	0.000
125	A	149	VAL	0	0.012	0.016	18.922	0.029	0.029	0.000	0.000	0.000	0.000
126	A	150	LEU	0	0.000	0.003	13.648	0.029	0.029	0.000	0.000	0.000	0.000
127	A	151	ALA	0	0.029	0.011	14.633	0.074	0.074	0.000	0.000	0.000	0.000
128	A	152	PHE	0	-0.015	-0.021	15.671	0.047	0.047	0.000	0.000	0.000	0.000
129	A	153	LEU	0	0.015	0.003	15.634	0.018	0.018	0.000	0.000	0.000	0.000
130	A	154	MET	0	-0.062	-0.015	9.259	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	155	ILE	0	-0.081	-0.046	13.622	0.041	0.041	0.000	0.000	0.000	0.000
132	A	156	CYS	0	-0.135	-0.068	16.077	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	157	GLU	-1	-0.865	-0.933	17.325	0.286	0.286	0.000	0.000	0.000	0.000
134	A	158	ASN	0	-0.086	-0.024	14.498	0.072	0.072	0.000	0.000	0.000	0.000
135	A	159	MET	0	-0.002	0.032	12.766	0.052	0.052	0.000	0.000	0.000	0.000
136	A	160	THR	0	0.019	-0.002	7.036	0.050	0.050	0.000	0.000	0.000	0.000
137	A	161	LEU	0	0.001	-0.036	7.336	-0.317	-0.317	0.000	0.000	0.000	0.000
138	A	162	VAL	0	-0.044	-0.028	6.144	-0.331	-0.331	0.000	0.000	0.000	0.000
139	A	163	GLU	-1	-0.803	-0.880	9.121	0.797	0.797	0.000	0.000	0.000	0.000
140	A	164	ALA	0	0.038	0.034	11.646	-0.135	-0.135	0.000	0.000	0.000	0.000
141	A	165	ILE	0	-0.009	-0.015	10.471	-0.092	-0.092	0.000	0.000	0.000	0.000
142	A	166	GLN	0	-0.040	-0.017	11.427	0.032	0.032	0.000	0.000	0.000	0.000
143	A	167	THR	0	-0.010	-0.012	14.881	-0.037	-0.037	0.000	0.000	0.000	0.000
144	A	168	VAL	0	0.012	-0.004	17.051	-0.030	-0.030	0.000	0.000	0.000	0.000
145	A	169	GLN	0	-0.057	-0.038	15.318	-0.028	-0.028	0.000	0.000	0.000	0.000
146	A	170	ALA	0	-0.051	-0.008	19.158	-0.023	-0.023	0.000	0.000	0.000	0.000
147	A	171	HIS	0	-0.050	-0.026	20.875	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	172	ARG	1	0.779	0.861	22.317	-0.027	-0.027	0.000	0.000	0.000	0.000
149	A	173	ASN	0	0.000	0.023	21.460	0.003	0.003	0.000	0.000	0.000	0.000
150	A	174	ILE	0	-0.005	-0.011	16.409	0.007	0.007	0.000	0.000	0.000	0.000
151	A	175	CYS	0	-0.040	-0.047	17.953	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	176	PRO	0	-0.015	0.016	15.177	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	177	ASN	0	-0.006	0.003	17.098	-0.049	-0.049	0.000	0.000	0.000	0.000
154	A	178	SER	0	0.056	0.021	15.184	0.017	0.017	0.000	0.000	0.000	0.000
155	A	179	GLY	0	0.031	0.013	14.400	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	180	PHE	0	0.020	0.009	15.104	0.024	0.024	0.000	0.000	0.000	0.000
157	A	181	LEU	0	0.006	0.008	11.517	0.039	0.039	0.000	0.000	0.000	0.000
158	A	182	ARG	1	0.935	0.982	7.965	0.239	0.239	0.000	0.000	0.000	0.000
159	A	183	GLN	0	0.010	-0.012	10.886	0.089	0.089	0.000	0.000	0.000	0.000
160	A	184	LEU	0	0.007	0.002	10.949	0.075	0.075	0.000	0.000	0.000	0.000
161	A	185	GLN	0	-0.017	-0.020	5.531	0.398	0.398	0.000	0.000	0.000	0.000
162	A	186	VAL	0	-0.063	-0.026	7.054	0.243	0.243	0.000	0.000	0.000	0.000
163	A	187	LEU	0	-0.021	-0.009	9.646	0.100	0.100	0.000	0.000	0.000	0.000
164	A	188	ASP	-1	-0.844	-0.934	4.817	2.609	2.700	-0.001	-0.003	-0.087	0.000
165	A	189	ASN	0	-0.062	-0.019	5.361	0.105	0.105	0.000	0.000	0.000	0.000
166	A	190	ARG	1	0.944	0.956	7.093	-0.444	-0.444	0.000	0.000	0.000	0.000
167	A	191	LEU	0	-0.035	-0.022	10.291	-0.057	-0.057	0.000	0.000	0.000	0.000
168	A	192	GLY	0	0.016	0.032	7.861	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	193	ARG	1	0.907	0.965	8.899	-0.708	-0.708	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:PRO)