FMO DATABASE

FMODB ID: 17G3Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1191563.094762
FMO2-HF: Nuclear repulsion	1135378.03363
FMO2-HF: Total energy	-56185.061133
FMO2-MP2: Total energy	-56349.250268

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.
1.356	4.424	0.097	-1.258	-1.906	0.001

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 : 0.030 / 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	3	GLN	0	0.052	0.028	3.855	0.146	1.848	-0.014	-0.870	-0.817	0.002
4	A	4	LEU	0	0.029	0.018	6.093	0.264	0.264	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.901	-0.939	4.158	3.065	3.556	0.001	-0.080	-0.412	0.000
6	A	6	GLN	0	-0.003	-0.010	2.845	-1.409	-0.534	0.110	-0.308	-0.677	-0.001
7	A	7	LEU	0	0.024	0.021	5.759	-0.300	-0.300	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.047	0.020	9.321	-0.068	-0.068	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.009	-0.009	7.684	-0.229	-0.229	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.857	0.930	5.892	-0.048	-0.048	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.025	0.013	11.655	-0.053	-0.053	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.020	-0.021	13.782	-0.052	-0.052	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.024	0.010	13.886	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.009	0.000	15.865	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	15	CYS	0	0.022	0.010	18.012	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.015	0.010	18.761	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.054	-0.027	19.301	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.009	-0.004	21.668	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.821	-0.925	23.561	0.053	0.053	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.889	0.947	21.968	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	TRP	0	-0.007	-0.001	25.838	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.024	0.017	27.763	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.004	0.001	29.014	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.088	-0.040	29.347	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.037	-0.004	31.535	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.919	-0.942	34.183	0.007	0.007	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.073	-0.026	33.985	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.011	-0.013	31.219	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	TYR	0	0.050	0.006	26.136	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.001	-0.021	30.054	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.001	-0.005	32.751	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.048	0.028	30.474	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.056	0.033	31.546	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.044	-0.012	33.192	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.028	0.004	37.015	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	TYR	0	0.051	0.030	32.370	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.023	-0.022	34.823	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.041	-0.022	36.477	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.018	-0.002	39.029	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.045	-0.029	36.052	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.813	-0.876	35.098	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.009	0.026	39.656	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.024	-0.025	41.850	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.854	0.920	38.145	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.023	0.015	40.821	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.086	0.026	39.237	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.764	0.861	36.858	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	48	HIS	0	0.011	0.012	35.801	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.023	0.014	34.595	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.009	-0.010	33.049	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.812	-0.890	31.383	0.037	0.037	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.882	0.955	29.944	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	TRP	0	-0.023	-0.016	27.474	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.009	0.030	26.074	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.024	-0.007	27.712	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.004	0.002	29.599	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	57	LYS	1	1.009	0.976	32.400	-0.050	-0.050	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.029	0.012	34.323	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.057	0.029	31.861	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.030	0.030	34.571	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.032	-0.033	36.760	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.017	0.003	38.766	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.047	0.020	35.770	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	CYS	0	-0.029	-0.016	39.011	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.937	0.966	41.853	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.025	-0.012	41.299	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.064	0.030	39.548	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.023	-0.001	43.893	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.026	-0.004	46.873	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.032	-0.019	43.870	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.013	0.015	47.973	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.003	0.023	43.609	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.036	-0.023	42.565	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.864	-0.927	46.193	0.009	0.009	0.000	0.000	0.000	0.000
75	A	75	TRP	0	-0.010	-0.024	44.702	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.051	0.032	48.776	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.800	-0.907	51.291	0.016	0.016	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.025	-0.018	53.518	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.924	-0.946	54.398	0.017	0.017	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.013	-0.006	49.469	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.753	-0.860	47.495	0.026	0.026	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.969	0.983	46.714	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.859	0.920	42.906	-0.032	-0.032	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.780	0.898	43.035	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.760	0.881	45.056	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.026	-0.021	44.245	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.017	-0.005	41.249	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.036	-0.030	44.373	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.022	0.015	42.584	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.024	0.006	45.761	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.813	-0.911	48.300	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.034	-0.019	49.461	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.081	0.026	45.619	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.804	0.894	44.444	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.001	0.004	45.007	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.023	-0.017	40.890	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.000	-0.010	40.638	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.001	0.023	40.354	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.097	0.039	40.721	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.023	0.006	34.395	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.048	-0.042	36.017	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.940	-0.964	36.634	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.031	0.005	34.806	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.018	-0.012	32.210	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.074	-0.043	32.010	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.857	-0.916	33.602	-0.032	-0.032	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.055	-0.045	25.107	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.032	0.010	28.748	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.863	-0.927	29.171	-0.041	-0.041	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.826	0.900	29.466	0.031	0.031	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.037	-0.006	23.666	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.020	-0.029	23.389	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.004	0.028	26.743	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.038	-0.006	23.552	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.092	-0.041	18.215	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.078	0.035	23.477	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.729	-0.849	24.982	-0.072	-0.072	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.851	0.907	26.018	0.072	0.072	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.883	0.949	18.300	0.147	0.147	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.014	-0.009	21.254	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.011	-0.008	22.825	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.917	0.963	17.636	0.178	0.178	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.006	0.004	16.584	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.010	-0.012	19.036	0.008	0.008	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.064	0.046	21.561	0.009	0.009	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.914	-0.960	16.176	-0.145	-0.145	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.068	-0.044	15.826	0.011	0.011	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.907	-0.948	18.236	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.032	-0.012	18.926	0.010	0.010	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.039	-0.029	13.508	0.008	0.008	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.012	-0.014	17.089	0.021	0.021	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.896	-0.940	19.499	0.021	0.021	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.016	0.012	17.748	0.008	0.008	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.060	-0.022	15.031	0.031	0.031	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.891	-0.945	18.606	0.099	0.099	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.861	0.926	22.260	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.021	-0.031	17.620	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.024	-0.014	18.054	0.015	0.015	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.090	-0.061	21.107	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.860	-0.907	23.047	0.040	0.040	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.070	-0.033	18.306	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.867	0.964	22.584	-0.091	-0.091	0.000	0.000	0.000	0.000

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