FMO DATABASE

FMODB ID: 14M9Z

Calculation Name: 3GIO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GIO

Chain ID: A

ChEMBL ID:

UniProt ID: O25318

Base Structure: X-ray

Registration Date: 2023-06-19

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	148
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1374205.192768
FMO2-HF: Nuclear repulsion	1314501.394902
FMO2-HF: Total energy	-59703.797866
FMO2-MP2: Total energy	-59877.880086

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:34:ASN)

Summations of interaction energy for fragment #1(A:34:ASN)

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.
-4.836	-3.814	9.026	-5.117	-4.931	-0.023

Interaction energy analysis for fragmet #1(A:34:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.001

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	36	PHE	0	0.001	-0.003	3.896	-3.307	-0.968	0.000	-1.246	-1.093	0.006
4	A	37	LEU	0	0.017	0.020	5.187	0.176	0.176	0.000	0.000	0.000	0.000
5	A	38	GLN	0	-0.023	-0.018	7.088	0.108	0.108	0.000	0.000	0.000	0.000
6	A	39	ASP	-1	-0.905	-0.954	9.926	0.276	0.276	0.000	0.000	0.000	0.000
7	A	40	VAL	0	-0.027	0.001	11.426	0.015	0.015	0.000	0.000	0.000	0.000
8	A	41	PRO	0	0.019	0.008	13.284	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	42	TYR	0	0.040	0.006	16.694	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	43	TRP	0	0.001	-0.009	17.562	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	44	MET	0	-0.023	0.008	12.691	0.010	0.010	0.000	0.000	0.000	0.000
12	A	45	LEU	0	-0.034	-0.001	14.872	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	46	GLN	0	0.014	0.004	14.748	0.009	0.009	0.000	0.000	0.000	0.000
14	A	47	ASN	0	-0.002	-0.009	17.252	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	48	ARG	1	0.892	0.940	19.448	0.039	0.039	0.000	0.000	0.000	0.000
16	A	49	SER	0	0.057	0.018	22.471	0.001	0.001	0.000	0.000	0.000	0.000
17	A	50	GLU	-1	-0.975	-0.965	24.953	0.008	0.008	0.000	0.000	0.000	0.000
18	A	51	TYR	0	-0.005	-0.001	27.666	0.000	0.000	0.000	0.000	0.000	0.000
19	A	52	ILE	0	0.029	0.010	28.862	0.007	0.007	0.000	0.000	0.000	0.000
20	A	53	THR	0	0.021	0.012	30.068	0.005	0.005	0.000	0.000	0.000	0.000
21	A	54	GLN	0	-0.029	-0.018	25.891	0.000	0.000	0.000	0.000	0.000	0.000
22	A	55	GLY	0	-0.002	0.000	24.997	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	56	VAL	0	-0.001	-0.010	18.543	0.008	0.008	0.000	0.000	0.000	0.000
24	A	57	ASP	-1	-0.820	-0.895	19.266	0.154	0.154	0.000	0.000	0.000	0.000
25	A	58	SER	0	-0.050	-0.044	14.881	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	59	SER	0	-0.031	-0.030	16.274	-0.048	-0.048	0.000	0.000	0.000	0.000
27	A	60	HIS	0	-0.030	0.000	11.532	-0.053	-0.053	0.000	0.000	0.000	0.000
28	A	61	ILE	0	-0.024	-0.003	13.615	-0.105	-0.105	0.000	0.000	0.000	0.000
29	A	62	VAL	0	-0.026	-0.011	15.243	0.026	0.026	0.000	0.000	0.000	0.000
30	A	63	ASP	-1	-0.876	-0.938	17.812	0.393	0.393	0.000	0.000	0.000	0.000
31	A	64	GLY	0	-0.036	-0.023	20.007	-0.029	-0.029	0.000	0.000	0.000	0.000
32	A	65	LYS	1	0.848	0.928	20.461	-0.262	-0.262	0.000	0.000	0.000	0.000
33	A	66	LYS	1	0.887	0.943	20.129	-0.198	-0.198	0.000	0.000	0.000	0.000
34	A	67	THR	0	0.095	0.031	15.875	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	68	GLU	-1	-0.776	-0.871	18.473	0.204	0.204	0.000	0.000	0.000	0.000
36	A	69	GLU	-1	-0.849	-0.909	21.681	0.214	0.214	0.000	0.000	0.000	0.000
37	A	70	ILE	0	0.036	0.006	16.808	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	71	GLU	-1	-0.784	-0.875	19.055	0.231	0.231	0.000	0.000	0.000	0.000
39	A	72	LYS	1	0.818	0.917	20.309	-0.218	-0.218	0.000	0.000	0.000	0.000
40	A	73	ILE	0	-0.015	0.005	21.087	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	74	ALA	0	0.032	0.027	18.568	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	75	THR	0	0.014	-0.029	20.588	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	76	LYS	1	0.928	0.982	23.561	-0.135	-0.135	0.000	0.000	0.000	0.000
44	A	77	ARG	1	0.891	0.948	18.963	-0.257	-0.257	0.000	0.000	0.000	0.000
45	A	78	ALA	0	0.037	0.024	22.262	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	79	THR	0	-0.006	-0.018	24.037	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	80	ILE	0	-0.012	-0.017	26.931	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	81	ARG	1	0.799	0.885	21.616	-0.125	-0.125	0.000	0.000	0.000	0.000
49	A	82	VAL	0	0.022	0.024	26.340	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	83	ALA	0	0.015	0.007	29.125	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	84	GLN	0	0.013	0.000	26.206	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	85	ASN	0	-0.033	-0.001	26.635	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	86	ILE	0	0.032	0.019	29.961	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	87	VAL	0	0.011	0.007	32.735	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	88	HIS	0	-0.017	-0.024	29.968	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	89	LYS	1	0.883	0.944	33.062	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	90	LEU	0	-0.003	-0.002	35.230	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	91	LYS	1	0.812	0.913	32.291	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	92	GLU	-1	-0.833	-0.904	34.127	0.006	0.006	0.000	0.000	0.000	0.000
60	A	93	ALA	0	-0.027	-0.014	37.796	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	94	TYR	0	-0.045	-0.039	40.612	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	95	LEU	0	0.000	-0.014	37.747	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	96	SER	0	0.000	0.030	41.626	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	97	LYS	1	0.984	0.980	43.250	0.007	0.007	0.000	0.000	0.000	0.000
65	A	98	THR	0	-0.068	-0.042	46.000	0.000	0.000	0.000	0.000	0.000	0.000
66	A	99	ASN	0	0.040	0.034	45.198	0.003	0.003	0.000	0.000	0.000	0.000
67	A	100	ARG	1	0.895	0.943	47.144	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	101	ILE	0	-0.013	0.012	44.597	0.000	0.000	0.000	0.000	0.000	0.000
69	A	102	LYS	1	0.947	0.976	48.581	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	103	GLN	0	0.014	0.013	47.261	0.000	0.000	0.000	0.000	0.000	0.000
71	A	104	LYS	1	0.948	0.982	44.996	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	105	ILE	0	0.032	0.011	41.154	0.001	0.001	0.000	0.000	0.000	0.000
73	A	106	THR	0	-0.035	-0.057	39.824	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	107	ASN	0	0.026	-0.006	33.375	0.003	0.003	0.000	0.000	0.000	0.000
75	A	108	GLU	-1	-0.786	-0.873	35.839	0.022	0.022	0.000	0.000	0.000	0.000
76	A	109	MET	0	0.007	0.038	37.108	0.003	0.003	0.000	0.000	0.000	0.000
77	A	110	PHE	0	0.035	-0.008	36.100	0.003	0.003	0.000	0.000	0.000	0.000
78	A	111	ILE	0	-0.021	-0.007	32.018	0.004	0.004	0.000	0.000	0.000	0.000
79	A	112	GLN	0	-0.002	0.011	34.434	0.005	0.005	0.000	0.000	0.000	0.000
80	A	113	MET	0	0.032	0.015	36.991	0.003	0.003	0.000	0.000	0.000	0.000
81	A	114	THR	0	-0.045	-0.043	30.756	0.001	0.001	0.000	0.000	0.000	0.000
82	A	115	GLN	0	-0.085	-0.039	34.055	0.007	0.007	0.000	0.000	0.000	0.000
83	A	116	PRO	0	0.032	0.020	35.501	0.003	0.003	0.000	0.000	0.000	0.000
84	A	117	ILE	0	-0.010	0.007	34.467	0.000	0.000	0.000	0.000	0.000	0.000
85	A	118	TYR	0	-0.006	-0.013	30.066	0.006	0.006	0.000	0.000	0.000	0.000
86	A	119	ASP	-1	-0.881	-0.934	34.088	0.074	0.074	0.000	0.000	0.000	0.000
87	A	120	SER	0	-0.055	-0.012	36.902	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	121	LEU	0	-0.019	-0.005	31.867	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	122	MET	0	-0.006	-0.014	35.770	0.003	0.003	0.000	0.000	0.000	0.000
90	A	123	ASN	0	-0.049	-0.028	35.384	0.001	0.001	0.000	0.000	0.000	0.000
91	A	124	VAL	0	0.033	0.014	29.471	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	125	ASP	-1	-0.800	-0.869	29.776	0.093	0.093	0.000	0.000	0.000	0.000
93	A	126	ARG	1	0.829	0.879	22.585	-0.198	-0.198	0.000	0.000	0.000	0.000
94	A	127	LEU	0	-0.017	-0.010	25.096	0.004	0.004	0.000	0.000	0.000	0.000
95	A	128	GLY	0	-0.003	0.006	21.218	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	129	ILE	0	-0.037	-0.017	16.918	0.000	0.000	0.000	0.000	0.000	0.000
97	A	130	TYR	0	0.005	-0.008	9.781	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	131	ILE	0	0.015	0.001	10.367	0.009	0.009	0.000	0.000	0.000	0.000
99	A	132	ASN	0	0.021	0.021	5.883	-0.266	-0.266	0.000	0.000	0.000	0.000
100	A	133	PRO	0	0.019	-0.006	5.204	0.227	0.227	0.000	0.000	0.000	0.000
101	A	134	ASN	0	-0.023	-0.011	2.056	-3.362	-4.931	9.025	-3.796	-3.660	-0.029
102	A	135	ASN	0	-0.050	-0.042	3.759	0.984	1.236	0.001	-0.075	-0.178	0.000
103	A	136	GLU	-1	-0.878	-0.932	7.337	0.576	0.576	0.000	0.000	0.000	0.000
104	A	137	GLU	-1	-0.799	-0.857	9.517	0.363	0.363	0.000	0.000	0.000	0.000
105	A	138	VAL	0	-0.002	-0.004	11.541	-0.052	-0.052	0.000	0.000	0.000	0.000
106	A	139	PHE	0	0.037	0.003	10.916	-0.048	-0.048	0.000	0.000	0.000	0.000
107	A	140	ALA	0	-0.032	-0.023	15.803	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	141	LEU	0	-0.023	-0.005	19.424	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	142	VAL	0	-0.053	-0.028	21.975	0.004	0.004	0.000	0.000	0.000	0.000
110	A	143	ARG	1	0.888	0.922	25.701	-0.066	-0.066	0.000	0.000	0.000	0.000
111	A	144	ALA	0	0.009	0.026	29.120	0.002	0.002	0.000	0.000	0.000	0.000
112	A	145	ARG	1	0.827	0.880	32.447	-0.078	-0.078	0.000	0.000	0.000	0.000
113	A	146	GLY	0	0.004	0.000	35.391	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	147	PHE	0	-0.013	-0.008	36.788	0.003	0.003	0.000	0.000	0.000	0.000
115	A	148	ASP	-1	-0.823	-0.898	39.132	0.045	0.045	0.000	0.000	0.000	0.000
116	A	149	LYS	1	0.871	0.902	42.284	-0.035	-0.035	0.000	0.000	0.000	0.000
117	A	150	ASP	-1	-0.816	-0.874	44.366	0.035	0.035	0.000	0.000	0.000	0.000
118	A	151	ALA	0	0.055	0.025	42.579	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	152	LEU	0	-0.026	-0.009	39.696	0.000	0.000	0.000	0.000	0.000	0.000
120	A	153	SER	0	-0.026	-0.038	42.758	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	154	GLU	-1	-0.950	-0.969	46.216	0.040	0.040	0.000	0.000	0.000	0.000
122	A	155	GLY	0	-0.022	-0.018	42.594	0.000	0.000	0.000	0.000	0.000	0.000
123	A	156	LEU	0	-0.007	-0.017	40.660	0.000	0.000	0.000	0.000	0.000	0.000
124	A	157	HIS	0	0.004	-0.009	44.177	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	158	LYS	1	0.921	0.971	42.571	-0.051	-0.051	0.000	0.000	0.000	0.000
126	A	159	MET	0	-0.060	-0.009	40.278	0.001	0.001	0.000	0.000	0.000	0.000
127	A	160	SER	0	-0.088	-0.037	44.857	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	161	LEU	0	0.021	0.012	42.683	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	162	ASP	-1	-0.841	-0.924	47.299	0.017	0.017	0.000	0.000	0.000	0.000
130	A	163	ASN	0	0.014	-0.011	49.571	0.002	0.002	0.000	0.000	0.000	0.000
131	A	164	GLN	0	-0.003	-0.002	50.923	0.001	0.001	0.000	0.000	0.000	0.000
132	A	165	ALA	0	0.039	0.010	46.343	0.000	0.000	0.000	0.000	0.000	0.000
133	A	166	VAL	0	0.016	0.015	45.914	0.001	0.001	0.000	0.000	0.000	0.000
134	A	167	SER	0	-0.006	0.008	46.254	0.001	0.001	0.000	0.000	0.000	0.000
135	A	168	ILE	0	-0.011	-0.018	45.499	0.000	0.000	0.000	0.000	0.000	0.000
136	A	169	LEU	0	-0.007	-0.007	41.059	0.000	0.000	0.000	0.000	0.000	0.000
137	A	170	VAL	0	0.039	0.019	42.406	0.001	0.001	0.000	0.000	0.000	0.000
138	A	171	ALA	0	0.003	0.004	43.540	0.001	0.001	0.000	0.000	0.000	0.000
139	A	172	LYS	1	0.809	0.871	41.355	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	173	VAL	0	-0.001	0.010	37.929	0.001	0.001	0.000	0.000	0.000	0.000
141	A	174	GLU	-1	-0.856	-0.935	39.723	0.033	0.033	0.000	0.000	0.000	0.000
142	A	175	GLU	-1	-0.878	-0.904	41.616	0.019	0.019	0.000	0.000	0.000	0.000
143	A	176	ILE	0	0.014	0.002	35.442	0.000	0.000	0.000	0.000	0.000	0.000
144	A	177	PHE	0	-0.012	-0.007	35.073	0.002	0.002	0.000	0.000	0.000	0.000
145	A	178	LYS	1	0.859	0.933	38.374	-0.028	-0.028	0.000	0.000	0.000	0.000
146	A	179	ASP	-1	-0.886	-0.931	38.155	0.022	0.022	0.000	0.000	0.000	0.000
147	A	180	SER	0	-0.120	-0.053	34.472	0.002	0.002	0.000	0.000	0.000	0.000
148	A	181	VAL	0	-0.024	-0.003	36.139	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:ASN)