FMO DATABASE

FMODB ID: 491JN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1753503.144473
FMO2-HF: Nuclear repulsion	1687471.817075
FMO2-HF: Total energy	-66031.327398
FMO2-MP2: Total energy	-66223.37902

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.
2.687	3.846	-0.011	-0.376	-0.772	0.002

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 : 0.040 / 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	27	THR	0	0.064	0.031	3.885	-0.225	0.853	-0.010	-0.374	-0.694	0.002
4	A	28	LEU	0	0.050	0.023	5.954	0.333	0.333	0.000	0.000	0.000	0.000
5	A	29	ALA	0	0.012	0.002	9.493	0.113	0.113	0.000	0.000	0.000	0.000
6	A	30	SER	0	-0.021	-0.022	7.528	0.160	0.160	0.000	0.000	0.000	0.000
7	A	31	LEU	0	0.014	0.013	7.290	0.157	0.157	0.000	0.000	0.000	0.000
8	A	32	GLN	0	0.036	0.002	10.354	0.077	0.077	0.000	0.000	0.000	0.000
9	A	33	ARG	1	0.918	0.961	12.460	0.217	0.217	0.000	0.000	0.000	0.000
10	A	34	LEU	0	-0.002	0.004	10.426	0.025	0.025	0.000	0.000	0.000	0.000
11	A	35	LEU	0	-0.004	0.012	13.595	0.021	0.021	0.000	0.000	0.000	0.000
12	A	36	TRP	0	0.049	0.024	16.007	0.012	0.012	0.000	0.000	0.000	0.000
13	A	37	VAL	0	-0.032	-0.009	16.793	0.006	0.006	0.000	0.000	0.000	0.000
14	A	38	ARG	1	0.863	0.914	17.112	-0.112	-0.112	0.000	0.000	0.000	0.000
15	A	39	GLN	0	0.009	0.026	19.754	0.002	0.002	0.000	0.000	0.000	0.000
16	A	40	ALA	0	0.034	0.026	22.237	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	41	ALA	0	-0.005	-0.011	25.667	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	42	THR	0	-0.033	-0.012	28.633	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	43	LEU	0	0.002	-0.001	26.027	0.006	0.006	0.000	0.000	0.000	0.000
20	A	44	ASN	0	0.003	0.009	28.889	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	45	HIS	1	0.819	0.874	29.891	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	46	ILE	0	-0.029	-0.024	29.519	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	47	ASP	-1	-0.783	-0.852	26.372	0.074	0.074	0.000	0.000	0.000	0.000
24	A	48	GLU	-1	-0.863	-0.924	27.249	0.100	0.100	0.000	0.000	0.000	0.000
25	A	49	VAL	0	-0.041	-0.041	21.945	0.003	0.003	0.000	0.000	0.000	0.000
26	A	50	TRP	0	-0.015	-0.025	20.486	0.027	0.027	0.000	0.000	0.000	0.000
27	A	51	PRO	0	0.029	0.018	23.537	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	52	SER	0	-0.031	-0.014	26.808	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	53	LEU	0	-0.025	-0.005	22.477	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	54	PHE	0	0.028	0.002	25.728	0.005	0.005	0.000	0.000	0.000	0.000
31	A	55	LEU	0	-0.013	0.006	21.219	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	56	GLY	0	0.041	0.002	25.956	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	57	ASP	-1	-0.807	-0.863	28.362	0.035	0.035	0.000	0.000	0.000	0.000
34	A	58	ALA	0	0.044	0.008	30.607	0.001	0.001	0.000	0.000	0.000	0.000
35	A	59	TYR	0	-0.064	-0.026	33.626	0.000	0.000	0.000	0.000	0.000	0.000
36	A	60	ALA	0	-0.008	-0.015	32.598	0.000	0.000	0.000	0.000	0.000	0.000
37	A	61	ALA	0	0.047	0.029	32.599	0.000	0.000	0.000	0.000	0.000	0.000
38	A	62	ARG	1	0.834	0.919	34.604	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	63	ASP	-1	-0.815	-0.883	37.861	0.033	0.033	0.000	0.000	0.000	0.000
40	A	64	LYS	1	0.928	0.942	38.911	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	65	SER	0	-0.007	0.011	40.992	0.001	0.001	0.000	0.000	0.000	0.000
42	A	66	LYS	1	0.855	0.911	35.615	-0.037	-0.037	0.000	0.000	0.000	0.000
43	A	67	LEU	0	0.021	0.002	34.886	0.003	0.003	0.000	0.000	0.000	0.000
44	A	68	ILE	0	-0.014	0.003	37.499	0.003	0.003	0.000	0.000	0.000	0.000
45	A	69	GLN	0	-0.028	-0.016	39.889	0.001	0.001	0.000	0.000	0.000	0.000
46	A	70	LEU	0	-0.022	-0.004	33.385	0.002	0.002	0.000	0.000	0.000	0.000
47	A	71	GLY	0	0.005	0.011	35.554	0.004	0.004	0.000	0.000	0.000	0.000
48	A	72	ILE	0	-0.081	-0.045	32.793	0.002	0.002	0.000	0.000	0.000	0.000
49	A	73	THR	0	0.029	-0.002	34.024	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	74	HIS	0	0.032	0.037	31.303	0.000	0.000	0.000	0.000	0.000	0.000
51	A	75	VAL	0	0.002	0.010	31.372	0.003	0.003	0.000	0.000	0.000	0.000
52	A	76	VAL	0	-0.013	-0.010	26.057	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	77	ASN	0	0.007	-0.001	28.252	0.002	0.002	0.000	0.000	0.000	0.000
54	A	78	ALA	0	0.009	-0.010	24.819	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	79	ALA	0	-0.006	0.000	26.701	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	80	ALA	0	-0.012	-0.004	29.319	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	81	GLY	0	0.143	0.064	32.435	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	82	LYS	1	0.895	0.941	35.221	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	83	PHE	0	-0.023	-0.013	35.962	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	84	GLN	0	0.000	0.013	29.788	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	85	VAL	0	-0.051	-0.013	32.082	0.000	0.000	0.000	0.000	0.000	0.000
62	A	86	ASP	-1	-0.883	-0.937	34.990	0.016	0.016	0.000	0.000	0.000	0.000
63	A	87	THR	0	0.016	0.019	35.926	0.000	0.000	0.000	0.000	0.000	0.000
64	A	88	GLY	0	0.055	0.015	36.986	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	89	ALA	0	0.088	0.028	38.173	0.001	0.001	0.000	0.000	0.000	0.000
66	A	90	LYS	1	0.908	0.954	39.572	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	91	PHE	0	0.000	0.015	39.711	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	92	TYR	0	0.019	-0.022	36.278	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	93	ARG	1	0.945	0.982	41.488	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	94	GLY	0	-0.008	0.006	44.485	0.000	0.000	0.000	0.000	0.000	0.000
71	A	95	MET	0	-0.055	-0.008	39.389	0.000	0.000	0.000	0.000	0.000	0.000
72	A	96	SER	0	0.000	0.004	41.703	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	97	LEU	0	-0.055	-0.019	36.475	0.002	0.002	0.000	0.000	0.000	0.000
74	A	98	GLU	-1	-0.898	-0.945	34.367	0.041	0.041	0.000	0.000	0.000	0.000
75	A	99	TYR	0	-0.053	-0.046	34.018	0.001	0.001	0.000	0.000	0.000	0.000
76	A	100	TYR	0	-0.004	-0.003	27.009	0.000	0.000	0.000	0.000	0.000	0.000
77	A	101	GLY	0	-0.020	-0.007	30.839	0.001	0.001	0.000	0.000	0.000	0.000
78	A	102	ILE	0	-0.012	-0.016	25.472	0.000	0.000	0.000	0.000	0.000	0.000
79	A	103	GLU	-1	-0.945	-0.964	29.194	0.009	0.009	0.000	0.000	0.000	0.000
80	A	104	ALA	0	0.007	0.008	25.226	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	105	ASP	-1	-0.853	-0.903	26.313	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	106	ASP	-1	-0.780	-0.884	22.950	0.007	0.007	0.000	0.000	0.000	0.000
83	A	107	ASN	0	0.018	0.003	23.761	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	108	PRO	0	-0.021	-0.008	19.247	0.004	0.004	0.000	0.000	0.000	0.000
85	A	109	PHE	0	-0.003	-0.015	19.147	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	110	PHE	0	0.000	0.029	21.542	0.004	0.004	0.000	0.000	0.000	0.000
87	A	111	ASP	-1	-0.805	-0.881	19.436	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	112	LEU	0	-0.005	-0.010	19.323	0.007	0.007	0.000	0.000	0.000	0.000
89	A	113	SER	0	-0.056	-0.060	16.476	0.013	0.013	0.000	0.000	0.000	0.000
90	A	114	VAL	0	-0.009	0.001	18.267	0.015	0.015	0.000	0.000	0.000	0.000
91	A	115	TYR	0	0.007	-0.009	21.443	0.006	0.006	0.000	0.000	0.000	0.000
92	A	116	PHE	0	0.002	0.003	14.307	0.011	0.011	0.000	0.000	0.000	0.000
93	A	117	LEU	0	0.022	0.017	19.466	0.010	0.010	0.000	0.000	0.000	0.000
94	A	118	PRO	0	-0.038	-0.016	20.883	0.005	0.005	0.000	0.000	0.000	0.000
95	A	119	VAL	0	0.054	0.029	22.424	0.001	0.001	0.000	0.000	0.000	0.000
96	A	120	ALA	0	0.017	0.017	19.729	0.003	0.003	0.000	0.000	0.000	0.000
97	A	121	ARG	1	0.923	0.954	21.832	-0.067	-0.067	0.000	0.000	0.000	0.000
98	A	122	TYR	0	0.034	0.016	24.870	0.000	0.000	0.000	0.000	0.000	0.000
99	A	123	ILE	0	0.011	0.001	23.268	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	124	ARG	1	0.944	0.948	21.328	-0.128	-0.128	0.000	0.000	0.000	0.000
101	A	125	ALA	0	-0.020	-0.009	25.550	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	126	ALA	0	-0.013	0.005	28.818	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	127	LEU	0	0.013	-0.005	24.834	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	128	SER	0	-0.105	-0.044	28.858	0.001	0.001	0.000	0.000	0.000	0.000
105	A	129	VAL	0	-0.012	0.007	30.462	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	130	PRO	0	0.042	0.015	33.420	0.002	0.002	0.000	0.000	0.000	0.000
107	A	131	GLN	0	0.007	-0.011	35.235	0.004	0.004	0.000	0.000	0.000	0.000
108	A	132	GLY	0	-0.007	0.019	32.510	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	133	ARG	1	0.859	0.933	31.396	-0.071	-0.071	0.000	0.000	0.000	0.000
110	A	134	VAL	0	0.013	0.002	27.616	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	135	LEU	0	-0.006	0.010	28.355	0.005	0.005	0.000	0.000	0.000	0.000
112	A	136	VAL	0	0.009	0.018	23.652	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	137	HIS	0	-0.031	-0.030	26.522	0.002	0.002	0.000	0.000	0.000	0.000
114	A	138	CYM	-1	-0.803	-0.783	25.853	0.027	0.027	0.000	0.000	0.000	0.000
115	A	139	ALA	0	-0.004	-0.036	27.887	0.000	0.000	0.000	0.000	0.000	0.000
116	A	140	MET	0	0.004	-0.062	27.336	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	141	GLY	0	0.029	-0.007	25.927	0.004	0.004	0.000	0.000	0.000	0.000
118	A	142	VAL	0	-0.005	0.011	22.358	0.009	0.009	0.000	0.000	0.000	0.000
119	A	143	SER	0	0.006	-0.029	20.311	0.005	0.005	0.000	0.000	0.000	0.000
120	A	144	ARG	1	0.863	0.895	20.266	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	145	SER	0	0.039	0.008	21.359	0.007	0.007	0.000	0.000	0.000	0.000
122	A	146	ALA	0	0.060	0.025	19.250	0.012	0.012	0.000	0.000	0.000	0.000
123	A	147	THR	0	-0.012	-0.025	15.998	0.018	0.018	0.000	0.000	0.000	0.000
124	A	148	LEU	0	-0.019	-0.008	17.136	0.018	0.018	0.000	0.000	0.000	0.000
125	A	149	VAL	0	0.010	0.013	19.476	0.010	0.010	0.000	0.000	0.000	0.000
126	A	150	LEU	0	-0.009	0.004	13.932	0.019	0.019	0.000	0.000	0.000	0.000
127	A	151	ALA	0	0.036	0.003	14.905	0.034	0.034	0.000	0.000	0.000	0.000
128	A	152	PHE	0	-0.017	-0.021	15.924	0.012	0.012	0.000	0.000	0.000	0.000
129	A	153	LEU	0	0.025	0.001	15.893	0.008	0.008	0.000	0.000	0.000	0.000
130	A	154	MET	0	-0.064	-0.006	9.387	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	155	ILE	0	-0.080	-0.048	13.860	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	156	CYS	0	-0.121	-0.022	16.506	-0.029	-0.029	0.000	0.000	0.000	0.000
133	A	157	GLU	-1	-0.771	-0.881	17.700	0.189	0.189	0.000	0.000	0.000	0.000
134	A	158	ASN	0	-0.093	-0.038	13.644	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	159	MET	0	-0.004	0.032	12.663	0.066	0.066	0.000	0.000	0.000	0.000
136	A	160	THR	0	0.006	-0.035	6.977	0.039	0.039	0.000	0.000	0.000	0.000
137	A	161	LEU	0	-0.015	-0.042	7.497	-0.147	-0.147	0.000	0.000	0.000	0.000
138	A	162	VAL	0	-0.048	-0.022	6.301	-0.160	-0.160	0.000	0.000	0.000	0.000
139	A	163	GLU	-1	-0.783	-0.851	9.093	0.748	0.748	0.000	0.000	0.000	0.000
140	A	164	ALA	0	0.032	0.031	11.690	-0.117	-0.117	0.000	0.000	0.000	0.000
141	A	165	ILE	0	-0.026	-0.030	10.957	-0.078	-0.078	0.000	0.000	0.000	0.000
142	A	166	GLN	0	-0.034	-0.017	12.294	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	167	THR	0	-0.004	-0.004	15.107	-0.052	-0.052	0.000	0.000	0.000	0.000
144	A	168	VAL	0	0.016	0.002	16.970	-0.036	-0.036	0.000	0.000	0.000	0.000
145	A	169	GLN	0	-0.055	-0.047	15.453	0.016	0.016	0.000	0.000	0.000	0.000
146	A	170	ALA	0	-0.048	-0.009	19.139	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	171	HIS	0	-0.064	-0.025	21.095	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	172	ARG	1	0.777	0.859	22.304	-0.083	-0.083	0.000	0.000	0.000	0.000
149	A	173	ASN	0	-0.013	-0.005	21.643	0.017	0.017	0.000	0.000	0.000	0.000
150	A	174	ILE	0	-0.008	-0.001	16.817	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	175	CYS	0	-0.021	-0.032	18.109	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	176	PRO	0	-0.025	0.008	15.201	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	177	ASN	0	0.031	0.003	16.954	-0.031	-0.031	0.000	0.000	0.000	0.000
154	A	178	SER	0	0.036	0.023	15.501	0.006	0.006	0.000	0.000	0.000	0.000
155	A	179	GLY	0	0.032	0.016	14.578	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	180	PHE	0	-0.012	-0.007	15.261	0.000	0.000	0.000	0.000	0.000	0.000
157	A	181	LEU	0	0.012	0.011	11.469	0.018	0.018	0.000	0.000	0.000	0.000
158	A	182	ARG	1	0.903	0.947	7.917	0.291	0.291	0.000	0.000	0.000	0.000
159	A	183	GLN	0	0.007	-0.011	10.891	0.017	0.017	0.000	0.000	0.000	0.000
160	A	184	LEU	0	0.017	0.007	11.155	0.017	0.017	0.000	0.000	0.000	0.000
161	A	185	GLN	0	-0.017	-0.008	5.967	0.217	0.217	0.000	0.000	0.000	0.000
162	A	186	VAL	0	-0.040	-0.019	7.183	0.035	0.035	0.000	0.000	0.000	0.000
163	A	187	LEU	0	-0.026	-0.008	9.578	0.013	0.013	0.000	0.000	0.000	0.000
164	A	188	ASP	-1	-0.827	-0.922	4.792	1.137	1.218	-0.001	-0.002	-0.078	0.000
165	A	189	ASN	0	-0.059	-0.030	5.027	0.053	0.053	0.000	0.000	0.000	0.000
166	A	190	ARG	1	0.899	0.951	6.948	-0.094	-0.094	0.000	0.000	0.000	0.000
167	A	191	LEU	0	-0.006	-0.002	10.442	-0.036	-0.036	0.000	0.000	0.000	0.000
168	A	192	GLY	0	0.017	0.029	7.771	0.013	0.013	0.000	0.000	0.000	0.000
169	A	193	ARG	1	0.912	0.958	8.517	-0.080	-0.080	0.000	0.000	0.000	0.000

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