FMO DATABASE

FMODB ID: G6K41

Calculation Name: 3G3Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G3Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q9JYH5

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	142
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1192834.416415
FMO2-HF: Nuclear repulsion	1136648.858078
FMO2-HF: Total energy	-56185.558336
FMO2-MP2: Total energy	-56349.72607

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:1:MET)

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

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.
-18.742	-14.692	6.32	-4.845	-5.526	-0.041

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.022

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	3	GLN	0	0.052	0.027	3.873	0.352	1.877	-0.011	-0.735	-0.780	0.002
4	A	4	LEU	0	0.017	0.020	6.554	0.099	0.099	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.798	-0.917	1.997	-15.154	-13.979	5.448	-3.320	-3.303	-0.050
6	A	6	GLN	0	0.008	0.021	2.896	-3.279	-1.983	0.884	-0.788	-1.393	0.007
7	A	7	LEU	0	0.032	0.030	5.078	-0.086	-0.032	-0.001	-0.002	-0.050	0.000
8	A	8	GLY	0	0.044	0.020	8.319	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.006	-0.024	6.356	0.249	0.249	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.843	0.920	5.678	-1.081	-1.081	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.031	0.010	10.876	0.009	0.009	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.016	-0.013	12.431	0.040	0.040	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.034	-0.004	13.051	0.015	0.015	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.000	-0.008	14.770	0.020	0.020	0.000	0.000	0.000	0.000
15	A	15	CYS	0	-0.005	0.001	17.028	0.011	0.011	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.009	0.004	17.625	0.018	0.018	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.028	-0.022	18.456	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.009	0.014	20.768	0.011	0.011	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.821	-0.927	22.273	-0.099	-0.099	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.876	0.945	20.223	0.162	0.162	0.000	0.000	0.000	0.000
21	A	21	TRP	0	-0.003	0.008	24.892	0.004	0.004	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.010	0.005	26.890	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.003	0.002	27.875	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.096	-0.052	28.362	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.020	0.002	30.648	0.009	0.009	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.921	-0.939	33.386	-0.050	-0.050	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.068	-0.026	32.778	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.010	-0.016	29.750	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	TYR	0	0.062	0.011	24.811	0.007	0.007	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.007	-0.018	28.765	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.016	-0.009	31.493	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.045	0.023	29.936	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.059	0.027	30.515	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.034	-0.004	32.237	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.010	0.000	36.076	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	TYR	0	0.060	0.035	31.932	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.022	-0.013	34.054	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.030	-0.018	35.866	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.013	-0.001	38.409	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.043	-0.032	35.636	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.798	-0.882	34.581	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.004	0.018	38.835	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.005	-0.012	41.005	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.816	0.911	37.774	0.013	0.013	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.031	0.022	39.904	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.065	0.020	38.315	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.763	0.864	36.119	0.016	0.016	0.000	0.000	0.000	0.000
48	A	48	HIS	0	0.016	0.014	34.871	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.018	0.011	33.828	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.001	-0.004	32.117	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.811	-0.897	30.337	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.864	0.942	29.187	0.017	0.017	0.000	0.000	0.000	0.000
53	A	53	TRP	0	-0.015	-0.002	26.804	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.010	0.024	24.998	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.015	0.006	26.645	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.017	-0.004	28.546	0.006	0.006	0.000	0.000	0.000	0.000
57	A	57	LYS	1	1.018	0.981	31.375	0.029	0.029	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.032	0.024	33.809	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.051	0.029	31.014	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.040	0.032	33.261	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.025	-0.032	35.495	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.023	-0.002	37.683	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.042	0.029	34.597	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	CYS	0	-0.032	-0.014	37.911	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.936	0.960	40.685	0.033	0.033	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.039	-0.023	40.190	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.051	0.019	38.364	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.023	-0.003	42.617	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.041	-0.016	45.516	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.022	-0.019	42.414	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.016	0.021	46.680	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.007	0.029	42.423	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.030	-0.017	41.256	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.856	-0.904	45.003	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	75	TRP	0	-0.015	-0.034	43.512	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.032	0.025	47.768	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.771	-0.890	50.340	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.001	-0.005	53.060	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.938	-0.948	52.835	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.008	-0.019	48.230	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.745	-0.851	46.395	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.980	0.975	45.427	0.022	0.022	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.863	0.929	41.404	0.021	0.021	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.801	0.901	41.537	0.015	0.015	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.728	0.876	43.683	0.016	0.016	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.015	-0.016	43.572	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.009	-0.002	40.231	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.047	-0.064	43.724	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.010	0.014	41.699	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.036	0.012	44.894	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.805	-0.905	47.313	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.038	-0.017	48.381	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.083	0.028	44.348	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.796	0.883	43.407	0.014	0.014	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.015	-0.004	44.213	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.017	-0.013	39.630	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.010	-0.001	39.623	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.003	0.022	39.467	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.105	0.054	39.944	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.023	0.008	33.522	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.093	-0.071	35.208	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.919	-0.958	36.171	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.019	-0.008	34.221	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.008	-0.012	31.590	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.080	-0.044	31.497	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.830	-0.902	32.955	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.053	-0.020	24.528	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.040	0.012	28.380	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.845	-0.910	28.774	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.785	0.869	29.098	0.026	0.026	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.017	0.011	23.507	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.004	-0.020	23.651	0.010	0.010	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.020	0.009	27.053	0.007	0.007	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.044	-0.018	23.831	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.080	-0.036	18.554	0.013	0.013	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.078	0.038	24.002	0.013	0.013	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.745	-0.853	25.581	0.047	0.047	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.845	0.905	26.785	-0.040	-0.040	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.880	0.948	19.027	-0.092	-0.092	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.011	-0.008	21.830	0.009	0.009	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.014	-0.014	23.081	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.816	0.894	17.025	-0.187	-0.187	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.003	0.012	16.617	0.010	0.010	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.005	-0.006	19.220	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.065	0.039	21.298	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.854	-0.922	16.555	0.172	0.172	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.047	-0.032	15.302	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.889	-0.939	17.951	0.006	0.006	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.042	-0.017	19.130	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.036	-0.026	13.368	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.006	-0.010	16.906	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.893	-0.945	19.328	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.009	0.008	17.181	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.044	-0.007	14.252	-0.027	-0.027	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.783	-0.895	17.802	-0.050	-0.050	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.838	0.939	21.286	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.025	-0.031	17.188	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.052	-0.034	17.105	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.009	-0.028	20.402	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.856	-0.904	22.877	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.047	-0.023	18.214	0.010	0.010	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.690	0.862	22.333	0.041	0.041	0.000	0.000	0.000	0.000

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