FMO DATABASE

FMODB ID: V5161

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	OptH
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	-1190759.760181
FMO2-HF: Nuclear repulsion	1134575.885479
FMO2-HF: Total energy	-56183.874702
FMO2-MP2: Total energy	-56348.099482

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.
0.677	3.874	0.331	-1.267	-2.26	0.003

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 : 0.028 / q_NPA : 0.002

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	0.032	0.006	3.836	-0.038	1.601	-0.009	-0.806	-0.824	0.003
4	A	4	LEU	0	0.045	0.019	5.984	0.227	0.227	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.923	-0.945	4.435	2.728	3.176	0.000	-0.056	-0.392	0.000
6	A	6	GLN	0	-0.024	-0.028	2.505	-1.874	-0.807	0.341	-0.405	-1.003	0.000
7	A	7	LEU	0	0.021	0.017	5.317	-0.353	-0.310	-0.001	0.000	-0.041	0.000
8	A	8	GLY	0	0.042	0.018	8.925	-0.071	-0.071	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.009	-0.007	7.236	-0.275	-0.275	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.906	0.953	5.821	0.301	0.301	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.021	0.011	11.167	-0.046	-0.046	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.015	-0.014	13.448	-0.042	-0.042	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.016	0.016	13.267	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.005	-0.005	15.285	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	15	CYS	0	0.003	0.005	17.522	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.042	0.022	18.474	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.068	-0.039	18.678	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.003	-0.001	21.174	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.820	-0.925	23.080	0.033	0.033	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.883	0.944	21.630	0.036	0.036	0.000	0.000	0.000	0.000
21	A	21	TRP	0	0.000	0.007	25.350	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.011	0.012	27.332	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.010	-0.003	28.523	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.080	-0.035	28.875	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.063	-0.032	31.090	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.911	-0.939	33.698	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.079	-0.031	33.489	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.020	-0.009	30.749	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	TYR	0	0.045	-0.017	25.891	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.009	-0.018	29.576	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.006	-0.008	32.287	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.043	0.029	29.707	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.060	0.037	31.121	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.048	0.001	32.726	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.029	-0.001	36.552	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	TYR	0	0.054	0.032	32.255	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.035	-0.031	34.318	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.033	-0.018	36.020	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.011	-0.005	38.608	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.048	-0.034	35.644	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.886	-0.925	34.916	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.011	0.023	39.216	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.015	-0.023	41.405	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.941	0.972	38.349	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.024	0.016	40.248	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.080	0.015	38.813	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.869	0.936	36.564	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.019	-0.010	35.406	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.031	0.020	34.184	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.020	-0.016	32.621	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.905	-0.956	30.976	0.034	0.034	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.879	0.964	29.548	0.007	0.007	0.000	0.000	0.000	0.000
53	A	53	TRP	0	-0.027	-0.016	26.911	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.019	0.050	25.687	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.032	-0.012	27.301	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.010	0.010	29.470	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.997	0.969	32.265	-0.048	-0.048	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.031	0.009	34.044	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.044	0.027	31.812	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.037	0.030	34.134	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.028	-0.026	36.394	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.021	0.000	38.715	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.043	0.016	35.463	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	CYS	0	-0.020	-0.005	38.732	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.932	0.967	41.402	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.011	-0.004	41.264	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.061	0.026	38.996	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.018	0.000	43.423	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.029	-0.005	46.512	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.029	-0.018	43.736	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.002	0.008	47.496	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.013	0.016	43.232	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.040	-0.017	42.240	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.885	-0.955	45.725	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	TRP	0	-0.024	-0.024	44.391	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.032	0.028	48.335	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.880	-0.943	50.857	0.012	0.012	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.002	-0.010	53.115	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.935	-0.946	53.991	0.015	0.015	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.003	-0.010	49.015	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.874	-0.931	47.306	0.023	0.023	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.984	0.987	46.247	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.954	0.983	42.545	-0.030	-0.030	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.826	0.923	42.634	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.828	0.900	44.666	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.041	-0.028	43.952	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.006	-0.004	40.808	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.007	0.007	43.929	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.026	0.013	41.484	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.006	0.004	45.292	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.860	-0.957	47.822	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.021	-0.016	48.976	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.074	0.029	45.132	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.872	0.949	43.959	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.011	0.011	44.522	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.029	-0.017	40.006	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.005	-0.011	40.058	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.008	0.026	39.867	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.100	0.051	40.081	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.023	0.007	33.834	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.073	-0.058	35.530	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.923	-0.959	36.158	-0.026	-0.026	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.037	0.022	34.088	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.025	-0.023	31.727	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.058	-0.026	31.538	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.876	-0.939	33.144	-0.050	-0.050	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.050	-0.042	24.779	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.015	0.000	28.287	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.862	-0.934	28.730	-0.059	-0.059	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.844	0.924	29.047	0.052	0.052	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.038	-0.004	23.239	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.031	-0.034	23.151	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.006	0.029	26.327	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.034	-0.004	22.947	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.100	-0.046	17.894	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.070	0.029	23.128	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.815	-0.902	24.627	-0.095	-0.095	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.953	0.973	25.724	0.091	0.091	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.893	0.955	17.663	0.203	0.203	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.023	-0.012	20.922	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.017	-0.007	22.467	0.008	0.008	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.930	0.968	18.031	0.222	0.222	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.015	-0.003	16.030	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.020	-0.006	18.690	0.007	0.007	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.060	0.045	21.230	0.010	0.010	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.912	-0.957	15.909	-0.185	-0.185	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.081	-0.047	15.535	0.011	0.011	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.895	-0.946	17.901	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.007	-0.006	18.688	0.014	0.014	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.040	-0.029	13.226	0.012	0.012	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.027	0.013	16.844	0.035	0.035	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.960	-0.978	19.211	0.021	0.021	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.018	-0.003	17.775	0.011	0.011	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.059	-0.024	15.163	0.038	0.038	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.905	-0.948	18.400	0.101	0.101	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.938	0.975	22.041	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.012	-0.015	17.664	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.037	-0.015	18.546	0.018	0.018	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.089	-0.052	21.211	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.924	-0.967	22.915	0.063	0.063	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.070	-0.036	18.389	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.889	0.970	22.685	-0.104	-0.104	0.000	0.000	0.000	0.000

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