FMO DATABASE

FMODB ID: K94G3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1752454.18642
FMO2-HF: Nuclear repulsion	1686423.187837
FMO2-HF: Total energy	-66030.998583
FMO2-MP2: Total energy	-66223.155418

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.
4.435	5.745	-0.015	-0.468	-0.827	0.003

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 : 0.052 / 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	27	THR	0	0.055	0.028	3.838	-0.012	1.209	-0.014	-0.464	-0.743	0.003
4	A	28	LEU	0	0.069	0.029	6.123	0.352	0.352	0.000	0.000	0.000	0.000
5	A	29	ALA	0	0.009	-0.003	9.371	0.129	0.129	0.000	0.000	0.000	0.000
6	A	30	SER	0	-0.031	-0.032	7.692	0.103	0.103	0.000	0.000	0.000	0.000
7	A	31	LEU	0	0.022	0.018	7.045	0.162	0.162	0.000	0.000	0.000	0.000
8	A	32	GLN	0	0.038	0.007	10.275	0.124	0.124	0.000	0.000	0.000	0.000
9	A	33	ARG	1	0.931	0.974	12.528	0.476	0.476	0.000	0.000	0.000	0.000
10	A	34	LEU	0	0.000	0.002	10.503	0.038	0.038	0.000	0.000	0.000	0.000
11	A	35	LEU	0	-0.016	-0.003	13.494	0.043	0.043	0.000	0.000	0.000	0.000
12	A	36	TRP	0	0.019	0.012	15.996	0.017	0.017	0.000	0.000	0.000	0.000
13	A	37	VAL	0	-0.044	-0.028	16.313	0.011	0.011	0.000	0.000	0.000	0.000
14	A	38	ARG	1	0.875	0.940	16.786	-0.035	-0.035	0.000	0.000	0.000	0.000
15	A	39	GLN	0	0.029	0.030	19.467	0.014	0.014	0.000	0.000	0.000	0.000
16	A	40	ALA	0	0.009	0.004	22.311	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	41	ALA	0	0.002	-0.004	25.696	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	42	THR	0	-0.024	-0.011	28.956	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	43	LEU	0	0.009	0.008	25.860	0.006	0.006	0.000	0.000	0.000	0.000
20	A	44	ASN	0	-0.015	-0.002	28.926	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	45	HIS	1	0.820	0.876	29.744	-0.040	-0.040	0.000	0.000	0.000	0.000
22	A	46	ILE	0	-0.032	-0.025	29.247	0.000	0.000	0.000	0.000	0.000	0.000
23	A	47	ASP	-1	-0.780	-0.850	26.228	0.080	0.080	0.000	0.000	0.000	0.000
24	A	48	GLU	-1	-0.841	-0.901	26.956	0.136	0.136	0.000	0.000	0.000	0.000
25	A	49	VAL	0	-0.044	-0.040	21.745	0.001	0.001	0.000	0.000	0.000	0.000
26	A	50	TRP	0	0.007	-0.011	20.428	0.029	0.029	0.000	0.000	0.000	0.000
27	A	51	PRO	0	0.020	0.016	23.624	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	52	SER	0	-0.039	-0.020	26.791	0.000	0.000	0.000	0.000	0.000	0.000
29	A	53	LEU	0	-0.027	-0.008	22.347	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	54	PHE	0	0.012	-0.012	25.799	0.002	0.002	0.000	0.000	0.000	0.000
31	A	55	LEU	0	-0.012	0.016	21.003	0.001	0.001	0.000	0.000	0.000	0.000
32	A	56	GLY	0	0.051	0.003	25.741	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	57	ASP	-1	-0.814	-0.874	28.103	0.050	0.050	0.000	0.000	0.000	0.000
34	A	58	ALA	0	0.049	0.010	30.225	0.002	0.002	0.000	0.000	0.000	0.000
35	A	59	TYR	0	-0.067	-0.030	33.156	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	60	ALA	0	0.006	-0.005	32.500	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	61	ALA	0	0.026	0.027	32.663	0.001	0.001	0.000	0.000	0.000	0.000
38	A	62	ARG	1	0.892	0.951	34.600	-0.037	-0.037	0.000	0.000	0.000	0.000
39	A	63	ASP	-1	-0.811	-0.875	37.614	0.043	0.043	0.000	0.000	0.000	0.000
40	A	64	LYS	1	0.924	0.936	38.876	-0.039	-0.039	0.000	0.000	0.000	0.000
41	A	65	SER	0	0.024	0.028	40.868	0.002	0.002	0.000	0.000	0.000	0.000
42	A	66	LYS	1	0.884	0.926	35.450	-0.049	-0.049	0.000	0.000	0.000	0.000
43	A	67	LEU	0	0.008	-0.005	34.669	0.004	0.004	0.000	0.000	0.000	0.000
44	A	68	ILE	0	-0.029	-0.008	37.507	0.004	0.004	0.000	0.000	0.000	0.000
45	A	69	GLN	0	-0.048	-0.027	39.658	0.002	0.002	0.000	0.000	0.000	0.000
46	A	70	LEU	0	-0.031	-0.009	33.380	0.001	0.001	0.000	0.000	0.000	0.000
47	A	71	GLY	0	0.011	0.016	35.620	0.006	0.006	0.000	0.000	0.000	0.000
48	A	72	ILE	0	-0.066	-0.031	32.489	0.004	0.004	0.000	0.000	0.000	0.000
49	A	73	THR	0	0.019	-0.013	33.771	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	74	HIS	0	0.033	0.043	31.108	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	75	VAL	0	0.009	0.007	31.250	0.002	0.002	0.000	0.000	0.000	0.000
52	A	76	VAL	0	-0.008	0.000	25.888	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	77	ASN	0	0.010	0.003	28.384	0.001	0.001	0.000	0.000	0.000	0.000
54	A	78	ALA	0	0.000	-0.014	24.962	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	79	ALA	0	0.009	0.000	26.932	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	80	ALA	0	0.002	0.000	29.531	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	81	GLY	0	0.139	0.062	32.260	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	82	LYS	1	0.923	0.951	34.936	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	83	PHE	0	-0.037	-0.018	35.872	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	84	GLN	0	-0.018	0.007	29.562	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	85	VAL	0	-0.054	-0.030	32.385	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	86	ASP	-1	-0.898	-0.946	34.917	0.037	0.037	0.000	0.000	0.000	0.000
63	A	87	THR	0	-0.034	-0.010	35.515	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	88	GLY	0	0.041	0.008	36.559	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	89	ALA	0	0.059	0.012	37.808	0.000	0.000	0.000	0.000	0.000	0.000
66	A	90	LYS	1	0.941	0.964	39.307	-0.040	-0.040	0.000	0.000	0.000	0.000
67	A	91	PHE	0	-0.008	0.010	39.366	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	92	TYR	0	0.000	-0.035	36.087	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	93	ARG	1	0.929	0.978	41.206	-0.036	-0.036	0.000	0.000	0.000	0.000
70	A	94	GLY	0	-0.033	-0.005	44.268	0.000	0.000	0.000	0.000	0.000	0.000
71	A	95	MET	0	-0.012	0.010	39.205	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	96	SER	0	0.017	0.008	41.551	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	97	LEU	0	-0.045	-0.008	35.975	0.003	0.003	0.000	0.000	0.000	0.000
74	A	98	GLU	-1	-0.918	-0.958	34.144	0.076	0.076	0.000	0.000	0.000	0.000
75	A	99	TYR	0	-0.031	-0.016	34.043	0.002	0.002	0.000	0.000	0.000	0.000
76	A	100	TYR	0	0.003	-0.005	26.872	0.004	0.004	0.000	0.000	0.000	0.000
77	A	101	GLY	0	-0.027	-0.007	30.355	0.002	0.002	0.000	0.000	0.000	0.000
78	A	102	ILE	0	0.000	-0.013	25.306	0.002	0.002	0.000	0.000	0.000	0.000
79	A	103	GLU	-1	-0.949	-0.972	28.987	0.037	0.037	0.000	0.000	0.000	0.000
80	A	104	ALA	0	0.002	0.012	24.719	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	105	ASP	-1	-0.859	-0.905	26.141	0.016	0.016	0.000	0.000	0.000	0.000
82	A	106	ASP	-1	-0.817	-0.922	22.827	0.033	0.033	0.000	0.000	0.000	0.000
83	A	107	ASN	0	0.013	0.019	23.877	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	108	PRO	0	-0.015	-0.023	19.408	0.011	0.011	0.000	0.000	0.000	0.000
85	A	109	PHE	0	0.004	-0.010	19.425	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	110	PHE	0	-0.009	0.028	21.697	0.007	0.007	0.000	0.000	0.000	0.000
87	A	111	ASP	-1	-0.813	-0.895	19.693	0.086	0.086	0.000	0.000	0.000	0.000
88	A	112	LEU	0	-0.005	-0.004	19.112	0.007	0.007	0.000	0.000	0.000	0.000
89	A	113	SER	0	-0.029	-0.045	16.472	0.021	0.021	0.000	0.000	0.000	0.000
90	A	114	VAL	0	-0.013	0.009	18.132	0.023	0.023	0.000	0.000	0.000	0.000
91	A	115	TYR	0	-0.013	-0.028	21.135	0.002	0.002	0.000	0.000	0.000	0.000
92	A	116	PHE	0	0.012	0.005	14.178	0.012	0.012	0.000	0.000	0.000	0.000
93	A	117	LEU	0	0.014	0.006	19.206	0.009	0.009	0.000	0.000	0.000	0.000
94	A	118	PRO	0	-0.036	-0.013	20.658	0.001	0.001	0.000	0.000	0.000	0.000
95	A	119	VAL	0	0.066	0.035	22.214	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	120	ALA	0	0.033	0.032	19.661	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	121	ARG	1	0.913	0.948	21.772	-0.172	-0.172	0.000	0.000	0.000	0.000
98	A	122	TYR	0	0.015	0.005	24.634	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	123	ILE	0	0.004	0.003	23.139	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	124	ARG	1	0.956	0.955	21.741	-0.242	-0.242	0.000	0.000	0.000	0.000
101	A	125	ALA	0	-0.014	-0.008	25.399	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	126	ALA	0	-0.003	0.015	28.720	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	127	LEU	0	0.009	-0.002	24.824	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	128	SER	0	-0.112	-0.041	28.822	0.001	0.001	0.000	0.000	0.000	0.000
105	A	129	VAL	0	-0.031	-0.015	30.332	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	130	PRO	0	0.020	0.007	33.205	0.002	0.002	0.000	0.000	0.000	0.000
107	A	131	GLN	0	0.023	-0.008	35.047	0.005	0.005	0.000	0.000	0.000	0.000
108	A	132	GLY	0	0.002	0.021	32.337	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	133	ARG	1	0.901	0.964	31.184	-0.105	-0.105	0.000	0.000	0.000	0.000
110	A	134	VAL	0	-0.006	-0.004	27.444	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	135	LEU	0	0.012	0.025	28.418	0.004	0.004	0.000	0.000	0.000	0.000
112	A	136	VAL	0	-0.006	0.005	23.569	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	137	HIS	0	-0.020	-0.025	26.393	0.000	0.000	0.000	0.000	0.000	0.000
114	A	138	CYM	-1	-0.752	-0.772	25.244	0.057	0.057	0.000	0.000	0.000	0.000
115	A	139	ALA	0	-0.086	-0.088	27.344	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	140	MET	0	0.022	-0.034	27.130	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	141	GLY	0	0.001	0.006	25.610	0.002	0.002	0.000	0.000	0.000	0.000
118	A	142	VAL	0	0.010	0.018	22.138	0.009	0.009	0.000	0.000	0.000	0.000
119	A	143	SER	0	0.031	-0.010	20.159	0.006	0.006	0.000	0.000	0.000	0.000
120	A	144	ARG	1	0.876	0.891	19.893	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	145	SER	0	0.030	0.005	21.116	0.016	0.016	0.000	0.000	0.000	0.000
122	A	146	ALA	0	0.061	0.023	19.075	0.019	0.019	0.000	0.000	0.000	0.000
123	A	147	THR	0	-0.010	-0.029	15.808	0.031	0.031	0.000	0.000	0.000	0.000
124	A	148	LEU	0	-0.024	-0.010	16.951	0.037	0.037	0.000	0.000	0.000	0.000
125	A	149	VAL	0	0.015	0.013	19.028	0.024	0.024	0.000	0.000	0.000	0.000
126	A	150	LEU	0	0.000	0.010	13.668	0.029	0.029	0.000	0.000	0.000	0.000
127	A	151	ALA	0	0.035	0.010	14.623	0.070	0.070	0.000	0.000	0.000	0.000
128	A	152	PHE	0	-0.023	-0.021	15.664	0.032	0.032	0.000	0.000	0.000	0.000
129	A	153	LEU	0	0.019	0.004	15.739	0.013	0.013	0.000	0.000	0.000	0.000
130	A	154	MET	0	-0.066	-0.014	9.224	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	155	ILE	0	-0.075	-0.043	13.601	0.017	0.017	0.000	0.000	0.000	0.000
132	A	156	CYS	0	-0.112	-0.041	16.064	-0.024	-0.024	0.000	0.000	0.000	0.000
133	A	157	GLU	-1	-0.820	-0.905	17.231	0.289	0.289	0.000	0.000	0.000	0.000
134	A	158	ASN	0	-0.086	-0.024	14.320	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	159	MET	0	-0.007	0.029	12.717	0.068	0.068	0.000	0.000	0.000	0.000
136	A	160	THR	0	0.008	-0.030	7.024	0.097	0.097	0.000	0.000	0.000	0.000
137	A	161	LEU	0	-0.011	-0.049	7.318	-0.286	-0.286	0.000	0.000	0.000	0.000
138	A	162	VAL	0	-0.047	-0.031	6.289	-0.298	-0.298	0.000	0.000	0.000	0.000
139	A	163	GLU	-1	-0.781	-0.849	9.079	0.951	0.951	0.000	0.000	0.000	0.000
140	A	164	ALA	0	0.029	0.031	11.601	-0.170	-0.170	0.000	0.000	0.000	0.000
141	A	165	ILE	0	-0.010	-0.019	10.807	-0.112	-0.112	0.000	0.000	0.000	0.000
142	A	166	GLN	0	-0.043	-0.014	11.939	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	167	THR	0	-0.015	-0.012	15.171	-0.067	-0.067	0.000	0.000	0.000	0.000
144	A	168	VAL	0	0.029	0.000	17.014	-0.047	-0.047	0.000	0.000	0.000	0.000
145	A	169	GLN	0	-0.047	-0.038	15.558	0.000	0.000	0.000	0.000	0.000	0.000
146	A	170	ALA	0	-0.058	-0.010	19.176	-0.029	-0.029	0.000	0.000	0.000	0.000
147	A	171	HIS	0	-0.063	-0.032	21.222	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	172	ARG	1	0.787	0.860	22.285	-0.097	-0.097	0.000	0.000	0.000	0.000
149	A	173	ASN	0	-0.019	0.010	21.432	0.017	0.017	0.000	0.000	0.000	0.000
150	A	174	ILE	0	-0.007	-0.009	16.609	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	175	CYS	0	-0.034	-0.045	17.938	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	176	PRO	0	-0.012	0.018	15.062	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	177	ASN	0	0.013	0.006	17.103	-0.044	-0.044	0.000	0.000	0.000	0.000
154	A	178	SER	0	0.055	0.033	15.198	0.020	0.020	0.000	0.000	0.000	0.000
155	A	179	GLY	0	0.021	0.010	14.425	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	180	PHE	0	0.021	0.006	15.131	0.017	0.017	0.000	0.000	0.000	0.000
157	A	181	LEU	0	0.014	0.011	11.295	0.041	0.041	0.000	0.000	0.000	0.000
158	A	182	ARG	1	0.909	0.953	7.754	0.271	0.271	0.000	0.000	0.000	0.000
159	A	183	GLN	0	0.010	-0.015	10.919	0.065	0.065	0.000	0.000	0.000	0.000
160	A	184	LEU	0	0.007	0.001	10.958	0.052	0.052	0.000	0.000	0.000	0.000
161	A	185	GLN	0	-0.012	-0.005	5.583	0.302	0.302	0.000	0.000	0.000	0.000
162	A	186	VAL	0	-0.057	-0.027	7.084	0.165	0.165	0.000	0.000	0.000	0.000
163	A	187	LEU	0	-0.017	-0.005	9.681	0.046	0.046	0.000	0.000	0.000	0.000
164	A	188	ASP	-1	-0.835	-0.924	4.752	2.538	2.627	-0.001	-0.004	-0.084	0.000
165	A	189	ASN	0	-0.055	-0.020	4.917	0.097	0.097	0.000	0.000	0.000	0.000
166	A	190	ARG	1	0.918	0.951	6.988	-0.358	-0.358	0.000	0.000	0.000	0.000
167	A	191	LEU	0	-0.022	-0.020	10.260	-0.066	-0.066	0.000	0.000	0.000	0.000
168	A	192	GLY	0	0.015	0.030	7.858	0.001	0.001	0.000	0.000	0.000	0.000
169	A	193	ARG	1	0.912	0.969	8.894	-0.436	-0.436	0.000	0.000	0.000	0.000

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