FMO DATABASE

FMODB ID: JMZ79

Calculation Name: 1XG2-B-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XG2

Chain ID: B

ChEMBL ID:

UniProt ID: P14280

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	150
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1328009.891041
FMO2-HF: Nuclear repulsion	1270376.228052
FMO2-HF: Total energy	-57633.662989
FMO2-MP2: Total energy	-57800.71892

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(B:0:PHE )

Summations of interaction energy for fragment #1(B:0:PHE )

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.
-2.736	-0.639	0.136	-1.035	-1.197	-0.004

Interaction energy analysis for fragmet #1(B:0:PHE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.055 / q_NPA : -0.043

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	B	2	ASN	0	-0.018	-0.028	3.086	-2.985	-0.888	0.136	-1.035	-1.197	-0.004
4	B	3	HIS	0	0.092	0.042	5.152	0.281	0.281	0.000	0.000	0.000	0.000
5	B	4	LEU	0	0.017	0.028	6.059	0.524	0.524	0.000	0.000	0.000	0.000
6	B	5	ILE	0	0.034	0.015	8.190	0.293	0.293	0.000	0.000	0.000	0.000
7	B	6	SER	0	-0.066	-0.045	8.303	0.306	0.306	0.000	0.000	0.000	0.000
8	B	7	GLU	-1	-0.967	-0.985	10.136	-0.521	-0.521	0.000	0.000	0.000	0.000
9	B	8	ILE	0	0.011	-0.002	12.664	0.121	0.121	0.000	0.000	0.000	0.000
10	B	18	CYS	0	0.017	0.019	13.485	0.039	0.039	0.000	0.000	0.000	0.000
11	B	10	PRO	0	-0.026	-0.018	13.470	0.081	0.081	0.000	0.000	0.000	0.000
12	B	11	LYS	1	0.863	0.937	15.907	0.517	0.517	0.000	0.000	0.000	0.000
13	B	12	THR	0	-0.035	-0.004	18.139	0.030	0.030	0.000	0.000	0.000	0.000
14	B	13	ARG	1	0.926	0.966	20.546	0.173	0.173	0.000	0.000	0.000	0.000
15	B	14	ASN	0	-0.047	-0.024	21.822	0.012	0.012	0.000	0.000	0.000	0.000
16	B	15	PRO	0	0.024	0.010	16.992	-0.019	-0.019	0.000	0.000	0.000	0.000
17	B	16	SER	0	0.011	0.000	16.798	-0.045	-0.045	0.000	0.000	0.000	0.000
18	B	17	LEU	0	-0.019	0.004	17.691	-0.004	-0.004	0.000	0.000	0.000	0.000
19	B	19	LEU	0	0.042	0.022	10.755	-0.047	-0.047	0.000	0.000	0.000	0.000
20	B	20	GLN	0	-0.002	0.008	14.032	-0.009	-0.009	0.000	0.000	0.000	0.000
21	B	21	ALA	0	-0.023	-0.013	16.322	0.015	0.015	0.000	0.000	0.000	0.000
22	B	22	LEU	0	0.000	0.002	12.678	-0.005	-0.005	0.000	0.000	0.000	0.000
23	B	23	GLU	-1	-0.926	-0.971	10.073	-0.421	-0.421	0.000	0.000	0.000	0.000
24	B	24	SER	0	-0.128	-0.064	12.515	0.115	0.115	0.000	0.000	0.000	0.000
25	B	25	ASP	-1	-0.808	-0.889	12.828	-0.474	-0.474	0.000	0.000	0.000	0.000
26	B	26	PRO	0	-0.021	-0.014	11.839	-0.066	-0.066	0.000	0.000	0.000	0.000
27	B	27	ARG	1	0.899	0.943	10.544	0.313	0.313	0.000	0.000	0.000	0.000
28	B	28	SER	0	0.071	0.050	8.939	-0.327	-0.327	0.000	0.000	0.000	0.000
29	B	29	ALA	0	0.048	0.012	4.907	-0.121	-0.121	0.000	0.000	0.000	0.000
30	B	30	SER	0	-0.128	-0.058	6.806	-0.035	-0.035	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.823	0.914	9.644	0.769	0.769	0.000	0.000	0.000	0.000
32	B	32	ASP	-1	-0.798	-0.900	10.758	-0.794	-0.794	0.000	0.000	0.000	0.000
33	B	33	LEU	0	0.069	0.013	12.971	0.025	0.025	0.000	0.000	0.000	0.000
34	B	34	LYS	1	0.913	0.973	15.167	0.354	0.354	0.000	0.000	0.000	0.000
35	B	35	GLY	0	-0.012	-0.004	15.831	0.048	0.048	0.000	0.000	0.000	0.000
36	B	36	LEU	0	-0.005	-0.005	11.277	0.053	0.053	0.000	0.000	0.000	0.000
37	B	37	GLY	0	0.062	0.028	15.666	0.058	0.058	0.000	0.000	0.000	0.000
38	B	38	GLN	0	-0.021	-0.023	19.148	0.055	0.055	0.000	0.000	0.000	0.000
39	B	39	PHE	0	-0.039	-0.001	17.131	0.029	0.029	0.000	0.000	0.000	0.000
40	B	40	SER	0	0.052	0.011	17.605	0.034	0.034	0.000	0.000	0.000	0.000
41	B	41	ILE	0	-0.020	-0.006	20.199	0.035	0.035	0.000	0.000	0.000	0.000
42	B	42	ASP	-1	-0.876	-0.912	22.055	-0.214	-0.214	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.040	-0.017	19.889	0.032	0.032	0.000	0.000	0.000	0.000
44	B	44	ALA	0	0.037	0.020	23.256	0.026	0.026	0.000	0.000	0.000	0.000
45	B	45	GLN	0	-0.025	-0.021	25.690	0.017	0.017	0.000	0.000	0.000	0.000
46	B	46	ALA	0	-0.037	-0.025	26.139	0.019	0.019	0.000	0.000	0.000	0.000
47	B	47	SER	0	0.008	0.004	26.872	0.018	0.018	0.000	0.000	0.000	0.000
48	B	48	ALA	0	0.054	0.032	28.747	0.014	0.014	0.000	0.000	0.000	0.000
49	B	49	LYS	1	0.943	0.968	30.795	0.136	0.136	0.000	0.000	0.000	0.000
50	B	50	GLN	0	-0.082	-0.042	30.264	0.009	0.009	0.000	0.000	0.000	0.000
51	B	51	THR	0	0.041	0.014	32.106	0.011	0.011	0.000	0.000	0.000	0.000
52	B	52	SER	0	0.037	0.040	34.614	0.007	0.007	0.000	0.000	0.000	0.000
53	B	53	LYS	1	0.913	0.947	34.507	0.081	0.081	0.000	0.000	0.000	0.000
54	B	54	ILE	0	-0.016	0.000	34.160	0.006	0.006	0.000	0.000	0.000	0.000
55	B	55	ILE	0	0.041	0.029	37.900	0.006	0.006	0.000	0.000	0.000	0.000
56	B	56	ALA	0	0.011	0.011	40.630	0.005	0.005	0.000	0.000	0.000	0.000
57	B	57	SER	0	-0.067	-0.039	41.294	0.005	0.005	0.000	0.000	0.000	0.000
58	B	58	LEU	0	0.030	0.007	40.174	0.003	0.003	0.000	0.000	0.000	0.000
59	B	59	THR	0	0.001	-0.008	44.021	0.003	0.003	0.000	0.000	0.000	0.000
60	B	60	ASN	0	-0.077	-0.032	46.280	0.003	0.003	0.000	0.000	0.000	0.000
61	B	61	GLN	0	-0.054	-0.009	45.081	0.002	0.002	0.000	0.000	0.000	0.000
62	B	62	ALA	0	-0.011	0.008	48.530	0.002	0.002	0.000	0.000	0.000	0.000
63	B	63	THR	0	-0.035	-0.041	50.373	0.000	0.000	0.000	0.000	0.000	0.000
64	B	64	ASP	-1	-0.861	-0.941	52.324	-0.037	-0.037	0.000	0.000	0.000	0.000
65	B	65	PRO	0	0.019	-0.002	52.465	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	66	LYS	1	0.949	0.990	50.969	0.042	0.042	0.000	0.000	0.000	0.000
67	B	67	LEU	0	0.008	0.010	46.312	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	68	LYS	1	0.920	0.960	47.748	0.038	0.038	0.000	0.000	0.000	0.000
69	B	69	GLY	0	0.018	0.023	48.320	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	70	ARG	1	0.852	0.938	45.132	0.051	0.051	0.000	0.000	0.000	0.000
71	B	71	TYR	0	0.025	-0.009	43.098	-0.002	-0.002	0.000	0.000	0.000	0.000
72	B	72	GLU	-1	-0.946	-0.968	43.662	-0.062	-0.062	0.000	0.000	0.000	0.000
73	B	73	THR	0	0.050	0.036	42.902	-0.003	-0.003	0.000	0.000	0.000	0.000
74	B	114	CYS	0	-0.130	-0.031	37.458	0.006	0.006	0.000	0.000	0.000	0.000
75	B	75	SER	0	-0.042	-0.029	39.621	-0.007	-0.007	0.000	0.000	0.000	0.000
76	B	76	GLU	-1	-0.924	-0.960	40.553	-0.070	-0.070	0.000	0.000	0.000	0.000
77	B	77	ASN	0	0.026	0.008	38.016	-0.008	-0.008	0.000	0.000	0.000	0.000
78	B	78	TYR	0	-0.081	-0.086	32.921	-0.012	-0.012	0.000	0.000	0.000	0.000
79	B	79	ALA	0	-0.061	-0.021	35.978	-0.007	-0.007	0.000	0.000	0.000	0.000
80	B	80	ASP	-1	-0.821	-0.905	37.423	-0.097	-0.097	0.000	0.000	0.000	0.000
81	B	81	ALA	0	-0.002	-0.006	32.706	-0.009	-0.009	0.000	0.000	0.000	0.000
82	B	82	ILE	0	-0.098	-0.058	32.561	-0.013	-0.013	0.000	0.000	0.000	0.000
83	B	83	ASP	-1	-0.873	-0.929	33.000	-0.113	-0.113	0.000	0.000	0.000	0.000
84	B	84	SER	0	-0.043	-0.024	32.764	-0.006	-0.006	0.000	0.000	0.000	0.000
85	B	85	LEU	0	0.003	-0.012	27.096	-0.013	-0.013	0.000	0.000	0.000	0.000
86	B	86	GLY	0	-0.028	-0.022	29.043	-0.012	-0.012	0.000	0.000	0.000	0.000
87	B	87	GLN	0	-0.027	-0.006	30.651	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	88	ALA	0	0.026	0.020	27.173	-0.007	-0.007	0.000	0.000	0.000	0.000
89	B	89	LYS	1	0.857	0.914	23.600	0.230	0.230	0.000	0.000	0.000	0.000
90	B	90	GLN	0	-0.002	-0.014	26.624	-0.011	-0.011	0.000	0.000	0.000	0.000
91	B	91	PHE	0	0.047	0.027	28.802	-0.004	-0.004	0.000	0.000	0.000	0.000
92	B	92	LEU	0	-0.002	0.021	20.905	-0.008	-0.008	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.096	-0.068	24.451	-0.019	-0.019	0.000	0.000	0.000	0.000
94	B	94	SER	0	-0.028	-0.021	25.669	0.002	0.002	0.000	0.000	0.000	0.000
95	B	95	GLY	0	-0.067	-0.020	25.246	0.004	0.004	0.000	0.000	0.000	0.000
96	B	96	ASP	-1	-0.848	-0.887	26.272	-0.167	-0.167	0.000	0.000	0.000	0.000
97	B	97	TYR	0	0.041	-0.009	22.643	-0.009	-0.009	0.000	0.000	0.000	0.000
98	B	98	ASN	0	0.020	0.016	26.517	-0.007	-0.007	0.000	0.000	0.000	0.000
99	B	99	SER	0	-0.017	-0.033	29.561	0.006	0.006	0.000	0.000	0.000	0.000
100	B	100	LEU	0	-0.051	-0.018	23.185	0.001	0.001	0.000	0.000	0.000	0.000
101	B	101	ASN	0	-0.005	0.003	25.944	0.015	0.015	0.000	0.000	0.000	0.000
102	B	102	ILE	0	0.041	0.022	27.826	0.006	0.006	0.000	0.000	0.000	0.000
103	B	103	TYR	0	-0.002	-0.007	30.542	0.008	0.008	0.000	0.000	0.000	0.000
104	B	104	ALA	0	-0.007	-0.008	26.513	0.005	0.005	0.000	0.000	0.000	0.000
105	B	105	SER	0	-0.025	-0.017	28.531	0.002	0.002	0.000	0.000	0.000	0.000
106	B	106	ALA	0	0.022	0.019	30.491	0.007	0.007	0.000	0.000	0.000	0.000
107	B	107	ALA	0	-0.033	-0.028	29.854	0.007	0.007	0.000	0.000	0.000	0.000
108	B	108	PHE	0	-0.051	-0.031	27.561	0.004	0.004	0.000	0.000	0.000	0.000
109	B	109	ASP	-1	-0.837	-0.927	30.661	-0.125	-0.125	0.000	0.000	0.000	0.000
110	B	110	GLY	0	-0.023	0.018	34.110	0.010	0.010	0.000	0.000	0.000	0.000
111	B	111	ALA	0	-0.052	-0.030	32.330	0.008	0.008	0.000	0.000	0.000	0.000
112	B	112	GLY	0	0.078	0.041	34.185	0.007	0.007	0.000	0.000	0.000	0.000
113	B	113	THR	0	0.022	0.007	35.545	0.008	0.008	0.000	0.000	0.000	0.000
114	B	115	GLU	-1	-0.808	-0.925	35.261	-0.080	-0.080	0.000	0.000	0.000	0.000
115	B	116	ASP	-1	-0.887	-0.939	38.589	-0.084	-0.084	0.000	0.000	0.000	0.000
116	B	117	SER	0	-0.096	-0.052	41.070	0.006	0.006	0.000	0.000	0.000	0.000
117	B	118	PHE	0	-0.159	-0.104	41.592	0.008	0.008	0.000	0.000	0.000	0.000
118	B	119	GLU	-1	-0.862	-0.910	43.341	-0.065	-0.065	0.000	0.000	0.000	0.000
119	B	120	GLY	0	-0.049	-0.023	45.390	0.003	0.003	0.000	0.000	0.000	0.000
120	B	121	PRO	0	-0.025	0.005	47.213	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	122	PRO	0	-0.042	-0.038	48.693	0.000	0.000	0.000	0.000	0.000	0.000
122	B	123	ASN	0	0.046	-0.002	44.321	-0.004	-0.004	0.000	0.000	0.000	0.000
123	B	124	ILE	0	0.053	0.046	38.535	0.003	0.003	0.000	0.000	0.000	0.000
124	B	125	PRO	0	-0.036	-0.014	40.409	0.002	0.002	0.000	0.000	0.000	0.000
125	B	126	THR	0	0.060	0.016	35.919	-0.004	-0.004	0.000	0.000	0.000	0.000
126	B	127	GLN	0	-0.033	-0.017	35.585	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	128	LEU	0	-0.006	-0.008	34.999	-0.004	-0.004	0.000	0.000	0.000	0.000
128	B	129	HIS	0	0.003	0.013	34.939	-0.004	-0.004	0.000	0.000	0.000	0.000
129	B	130	GLN	0	-0.034	-0.031	30.212	-0.004	-0.004	0.000	0.000	0.000	0.000
130	B	131	ALA	0	-0.061	-0.031	30.800	-0.010	-0.010	0.000	0.000	0.000	0.000
131	B	132	ASP	-1	-0.695	-0.836	31.161	-0.105	-0.105	0.000	0.000	0.000	0.000
132	B	133	LEU	0	0.005	0.008	29.465	-0.011	-0.011	0.000	0.000	0.000	0.000
133	B	134	LYS	1	0.924	0.974	25.196	0.121	0.121	0.000	0.000	0.000	0.000
134	B	135	LEU	0	-0.026	-0.016	26.406	-0.020	-0.020	0.000	0.000	0.000	0.000
135	B	136	GLU	-1	-0.830	-0.919	27.317	-0.148	-0.148	0.000	0.000	0.000	0.000
136	B	137	ASP	-1	-0.860	-0.950	23.518	-0.195	-0.195	0.000	0.000	0.000	0.000
137	B	138	LEU	0	-0.100	-0.059	22.061	-0.031	-0.031	0.000	0.000	0.000	0.000
138	B	139	CYS	0	-0.030	-0.015	22.816	-0.025	-0.025	0.000	0.000	0.000	0.000
139	B	140	ASP	-1	-0.788	-0.895	23.060	-0.268	-0.268	0.000	0.000	0.000	0.000
140	B	141	ILE	0	-0.031	-0.003	17.551	-0.032	-0.032	0.000	0.000	0.000	0.000
141	B	142	VAL	0	-0.042	-0.021	19.738	-0.034	-0.034	0.000	0.000	0.000	0.000
142	B	143	LEU	0	0.016	0.017	21.950	-0.013	-0.013	0.000	0.000	0.000	0.000
143	B	144	VAL	0	-0.005	0.017	17.672	-0.008	-0.008	0.000	0.000	0.000	0.000
144	B	145	ILE	0	-0.012	-0.017	16.467	-0.018	-0.018	0.000	0.000	0.000	0.000
145	B	146	SER	0	-0.097	-0.070	18.920	0.009	0.009	0.000	0.000	0.000	0.000
146	B	147	ASN	0	0.012	-0.002	21.814	0.026	0.026	0.000	0.000	0.000	0.000
147	B	148	LEU	0	-0.043	-0.007	15.160	0.003	0.003	0.000	0.000	0.000	0.000
148	B	149	LEU	0	-0.081	-0.035	18.781	-0.015	-0.015	0.000	0.000	0.000	0.000
149	B	150	PRO	0	-0.015	-0.005	19.531	0.024	0.024	0.000	0.000	0.000	0.000
150	B	151	NME	0	0.000	0.012	22.124	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:0:PHE )