FMO DATABASE

FMODB ID: 667NZ

Calculation Name: 1XG2-B-Xray372

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: 2023-03-13

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	149
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1330701.900124
FMO2-HF: Nuclear repulsion	1273086.364259
FMO2-HF: Total energy	-57615.535865
FMO2-MP2: Total energy	-57782.477606

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.
-3.146	-0.806	0.271	-1.21	-1.4	-0.006

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 : -0.057 / q_NPA : -0.047

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	-0.023	-0.026	2.928	-3.430	-1.090	0.271	-1.210	-1.400	-0.006
4	B	3	HIS	0	0.051	0.028	5.050	0.377	0.377	0.000	0.000	0.000	0.000
5	B	4	LEU	0	0.018	0.025	6.223	0.441	0.441	0.000	0.000	0.000	0.000
6	B	5	ILE	0	0.001	0.003	8.036	0.273	0.273	0.000	0.000	0.000	0.000
7	B	6	SER	0	-0.048	-0.033	8.418	0.315	0.315	0.000	0.000	0.000	0.000
8	B	7	GLU	-1	-0.948	-0.978	10.228	-0.500	-0.500	0.000	0.000	0.000	0.000
9	B	8	ILE	0	0.021	0.003	12.614	0.127	0.127	0.000	0.000	0.000	0.000
10	B	9	CYS	0	0.027	0.027	13.573	0.039	0.039	0.000	0.000	0.000	0.000
11	B	10	PRO	0	-0.034	-0.018	13.425	0.079	0.079	0.000	0.000	0.000	0.000
12	B	11	LYS	1	0.850	0.929	15.727	0.505	0.505	0.000	0.000	0.000	0.000
13	B	12	THR	0	-0.038	-0.015	18.161	0.025	0.025	0.000	0.000	0.000	0.000
14	B	13	ARG	1	0.750	0.833	20.285	0.161	0.161	0.000	0.000	0.000	0.000
15	B	14	ASN	0	-0.039	-0.027	21.468	0.012	0.012	0.000	0.000	0.000	0.000
16	B	15	PRO	0	0.025	0.016	16.738	-0.018	-0.018	0.000	0.000	0.000	0.000
17	B	16	SER	0	0.007	0.002	16.486	-0.049	-0.049	0.000	0.000	0.000	0.000
18	B	17	LEU	0	0.003	0.004	17.296	-0.009	-0.009	0.000	0.000	0.000	0.000
19	B	19	LEU	0	0.014	0.012	10.412	-0.061	-0.061	0.000	0.000	0.000	0.000
20	B	20	GLN	0	0.010	0.003	13.822	-0.027	-0.027	0.000	0.000	0.000	0.000
21	B	21	ALA	0	-0.020	-0.005	16.099	0.017	0.017	0.000	0.000	0.000	0.000
22	B	22	LEU	0	0.007	0.004	12.360	-0.006	-0.006	0.000	0.000	0.000	0.000
23	B	23	GLU	-1	-0.914	-0.953	10.330	-0.411	-0.411	0.000	0.000	0.000	0.000
24	B	24	SER	0	-0.120	-0.066	12.320	0.092	0.092	0.000	0.000	0.000	0.000
25	B	25	ASP	-1	-0.745	-0.849	13.258	-0.581	-0.581	0.000	0.000	0.000	0.000
26	B	26	PRO	0	-0.003	-0.010	11.977	-0.092	-0.092	0.000	0.000	0.000	0.000
27	B	27	ARG	1	0.891	0.938	10.817	0.349	0.349	0.000	0.000	0.000	0.000
28	B	28	SER	0	0.069	0.055	9.302	-0.248	-0.248	0.000	0.000	0.000	0.000
29	B	29	ALA	0	-0.011	-0.013	5.182	-0.135	-0.135	0.000	0.000	0.000	0.000
30	B	30	SER	0	-0.123	-0.070	6.978	-0.060	-0.060	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.770	0.881	9.857	0.876	0.876	0.000	0.000	0.000	0.000
32	B	32	ASP	-1	-0.749	-0.867	10.749	-0.724	-0.724	0.000	0.000	0.000	0.000
33	B	33	LEU	0	0.069	0.027	13.213	-0.007	-0.007	0.000	0.000	0.000	0.000
34	B	34	LYS	1	0.860	0.928	15.436	0.334	0.334	0.000	0.000	0.000	0.000
35	B	35	GLY	0	-0.039	-0.024	15.518	0.038	0.038	0.000	0.000	0.000	0.000
36	B	36	LEU	0	0.005	-0.002	10.993	0.045	0.045	0.000	0.000	0.000	0.000
37	B	37	GLY	0	0.048	0.039	15.450	0.054	0.054	0.000	0.000	0.000	0.000
38	B	38	GLN	0	-0.031	-0.030	18.902	0.053	0.053	0.000	0.000	0.000	0.000
39	B	39	PHE	0	0.002	0.011	17.403	0.029	0.029	0.000	0.000	0.000	0.000
40	B	40	SER	0	0.020	-0.011	17.769	0.028	0.028	0.000	0.000	0.000	0.000
41	B	41	ILE	0	-0.002	0.003	20.120	0.033	0.033	0.000	0.000	0.000	0.000
42	B	42	ASP	-1	-0.874	-0.917	22.508	-0.213	-0.213	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.019	-0.010	19.853	0.031	0.031	0.000	0.000	0.000	0.000
44	B	44	ALA	0	0.038	0.029	23.247	0.025	0.025	0.000	0.000	0.000	0.000
45	B	45	GLN	0	0.004	-0.004	25.532	0.023	0.023	0.000	0.000	0.000	0.000
46	B	46	ALA	0	-0.038	-0.023	26.009	0.019	0.019	0.000	0.000	0.000	0.000
47	B	47	SER	0	0.025	0.016	26.675	0.018	0.018	0.000	0.000	0.000	0.000
48	B	48	ALA	0	0.049	0.037	28.567	0.012	0.012	0.000	0.000	0.000	0.000
49	B	49	LYS	1	0.890	0.929	30.977	0.139	0.139	0.000	0.000	0.000	0.000
50	B	50	GLN	0	-0.066	-0.025	29.207	0.003	0.003	0.000	0.000	0.000	0.000
51	B	51	THR	0	0.048	0.010	32.460	0.009	0.009	0.000	0.000	0.000	0.000
52	B	52	SER	0	0.033	0.040	34.370	0.008	0.008	0.000	0.000	0.000	0.000
53	B	53	LYS	1	0.935	0.961	34.388	0.083	0.083	0.000	0.000	0.000	0.000
54	B	54	ILE	0	-0.021	0.001	34.017	0.006	0.006	0.000	0.000	0.000	0.000
55	B	55	ILE	0	0.061	0.039	37.744	0.006	0.006	0.000	0.000	0.000	0.000
56	B	56	ALA	0	0.019	0.027	40.457	0.005	0.005	0.000	0.000	0.000	0.000
57	B	57	SER	0	-0.022	-0.019	41.200	0.005	0.005	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.041	-0.023	39.971	0.004	0.004	0.000	0.000	0.000	0.000
59	B	59	THR	0	0.018	-0.012	43.819	0.003	0.003	0.000	0.000	0.000	0.000
60	B	60	ASN	0	-0.082	-0.041	45.987	0.003	0.003	0.000	0.000	0.000	0.000
61	B	61	GLN	0	-0.056	-0.017	44.563	0.001	0.001	0.000	0.000	0.000	0.000
62	B	62	ALA	0	0.022	0.030	48.095	0.002	0.002	0.000	0.000	0.000	0.000
63	B	63	THR	0	-0.027	-0.026	49.960	0.000	0.000	0.000	0.000	0.000	0.000
64	B	64	ASP	-1	-0.792	-0.896	52.185	-0.037	-0.037	0.000	0.000	0.000	0.000
65	B	65	PRO	0	0.018	0.001	52.187	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	66	LYS	1	0.875	0.948	50.215	0.040	0.040	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.006	-0.006	46.080	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	68	LYS	1	0.831	0.911	47.454	0.037	0.037	0.000	0.000	0.000	0.000
69	B	69	GLY	0	0.028	0.021	47.915	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	70	ARG	1	0.761	0.875	45.102	0.049	0.049	0.000	0.000	0.000	0.000
71	B	71	TYR	0	0.041	0.001	42.791	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	72	GLU	-1	-0.891	-0.957	43.231	-0.060	-0.060	0.000	0.000	0.000	0.000
73	B	73	THR	0	0.032	0.015	43.218	-0.002	-0.002	0.000	0.000	0.000	0.000
74	B	74	CYS	0	-0.108	-0.014	37.386	0.005	0.005	0.000	0.000	0.000	0.000
75	B	75	SER	0	-0.080	-0.039	39.578	-0.007	-0.007	0.000	0.000	0.000	0.000
76	B	76	GLU	-1	-0.940	-0.970	40.412	-0.069	-0.069	0.000	0.000	0.000	0.000
77	B	77	ASN	0	0.033	0.005	38.070	-0.007	-0.007	0.000	0.000	0.000	0.000
78	B	78	TYR	0	-0.065	-0.077	32.894	-0.012	-0.012	0.000	0.000	0.000	0.000
79	B	79	ALA	0	-0.055	-0.019	35.815	-0.007	-0.007	0.000	0.000	0.000	0.000
80	B	80	ASP	-1	-0.841	-0.913	36.869	-0.097	-0.097	0.000	0.000	0.000	0.000
81	B	81	ALA	0	0.011	0.019	32.560	-0.009	-0.009	0.000	0.000	0.000	0.000
82	B	82	ILE	0	-0.075	-0.045	32.141	-0.013	-0.013	0.000	0.000	0.000	0.000
83	B	83	ASP	-1	-0.872	-0.931	32.437	-0.116	-0.116	0.000	0.000	0.000	0.000
84	B	84	SER	0	-0.061	-0.039	32.497	-0.006	-0.006	0.000	0.000	0.000	0.000
85	B	85	LEU	0	0.010	-0.013	26.613	-0.013	-0.013	0.000	0.000	0.000	0.000
86	B	86	GLY	0	-0.014	-0.015	28.746	-0.012	-0.012	0.000	0.000	0.000	0.000
87	B	87	GLN	0	-0.018	-0.009	30.401	-0.003	-0.003	0.000	0.000	0.000	0.000
88	B	88	ALA	0	0.021	0.023	26.883	-0.007	-0.007	0.000	0.000	0.000	0.000
89	B	89	LYS	1	0.844	0.917	24.000	0.224	0.224	0.000	0.000	0.000	0.000
90	B	90	GLN	0	0.038	0.029	26.552	-0.008	-0.008	0.000	0.000	0.000	0.000
91	B	91	PHE	0	0.035	0.032	28.587	-0.005	-0.005	0.000	0.000	0.000	0.000
92	B	92	LEU	0	0.023	0.031	20.825	-0.005	-0.005	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.054	-0.043	24.117	-0.020	-0.020	0.000	0.000	0.000	0.000
94	B	94	SER	0	-0.076	-0.062	25.384	0.000	0.000	0.000	0.000	0.000	0.000
95	B	95	GLY	0	-0.048	-0.024	25.250	0.003	0.003	0.000	0.000	0.000	0.000
96	B	96	ASP	-1	-0.830	-0.868	26.312	-0.166	-0.166	0.000	0.000	0.000	0.000
97	B	97	TYR	0	0.044	-0.010	22.985	-0.008	-0.008	0.000	0.000	0.000	0.000
98	B	98	ASN	0	-0.012	0.001	26.208	-0.003	-0.003	0.000	0.000	0.000	0.000
99	B	99	SER	0	-0.004	-0.027	29.445	0.006	0.006	0.000	0.000	0.000	0.000
100	B	100	LEU	0	-0.057	-0.021	23.130	0.002	0.002	0.000	0.000	0.000	0.000
101	B	101	ASN	0	-0.011	0.001	25.798	0.014	0.014	0.000	0.000	0.000	0.000
102	B	102	ILE	0	0.035	0.024	27.832	0.005	0.005	0.000	0.000	0.000	0.000
103	B	103	TYR	0	-0.031	-0.024	30.501	0.008	0.008	0.000	0.000	0.000	0.000
104	B	104	ALA	0	-0.013	-0.011	26.344	0.004	0.004	0.000	0.000	0.000	0.000
105	B	105	SER	0	-0.026	-0.019	28.379	0.001	0.001	0.000	0.000	0.000	0.000
106	B	106	ALA	0	0.027	0.018	30.629	0.006	0.006	0.000	0.000	0.000	0.000
107	B	107	ALA	0	-0.030	-0.023	29.561	0.007	0.007	0.000	0.000	0.000	0.000
108	B	108	PHE	0	-0.030	-0.018	27.113	0.003	0.003	0.000	0.000	0.000	0.000
109	B	109	ASP	-1	-0.862	-0.947	30.610	-0.120	-0.120	0.000	0.000	0.000	0.000
110	B	110	GLY	0	-0.018	0.014	34.105	0.009	0.009	0.000	0.000	0.000	0.000
111	B	111	ALA	0	-0.030	-0.014	32.284	0.007	0.007	0.000	0.000	0.000	0.000
112	B	112	GLY	0	0.012	0.010	34.042	0.007	0.007	0.000	0.000	0.000	0.000
113	B	113	THR	0	0.054	0.015	35.560	0.008	0.008	0.000	0.000	0.000	0.000
114	B	115	GLU	-1	-0.812	-0.916	35.374	-0.074	-0.074	0.000	0.000	0.000	0.000
115	B	116	ASP	-1	-0.885	-0.935	38.729	-0.078	-0.078	0.000	0.000	0.000	0.000
116	B	117	SER	0	-0.074	-0.055	41.184	0.006	0.006	0.000	0.000	0.000	0.000
117	B	118	PHE	0	-0.097	-0.071	41.597	0.007	0.007	0.000	0.000	0.000	0.000
118	B	119	GLU	-1	-0.907	-0.929	43.593	-0.055	-0.055	0.000	0.000	0.000	0.000
119	B	120	GLY	0	-0.028	0.004	45.174	0.003	0.003	0.000	0.000	0.000	0.000
120	B	121	PRO	0	0.004	0.030	47.408	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	122	PRO	0	-0.033	-0.022	48.443	0.000	0.000	0.000	0.000	0.000	0.000
122	B	123	ASN	0	0.056	0.003	44.053	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	124	ILE	0	0.073	0.058	38.199	0.003	0.003	0.000	0.000	0.000	0.000
124	B	125	PRO	0	-0.022	-0.009	40.283	0.002	0.002	0.000	0.000	0.000	0.000
125	B	126	THR	0	0.037	0.002	35.626	-0.004	-0.004	0.000	0.000	0.000	0.000
126	B	127	GLN	0	-0.036	-0.018	35.462	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	128	LEU	0	-0.001	0.005	34.866	-0.004	-0.004	0.000	0.000	0.000	0.000
128	B	129	HIS	0	-0.014	-0.013	35.083	-0.005	-0.005	0.000	0.000	0.000	0.000
129	B	130	GLN	0	-0.002	-0.015	30.003	-0.003	-0.003	0.000	0.000	0.000	0.000
130	B	131	ALA	0	-0.068	-0.030	30.426	-0.009	-0.009	0.000	0.000	0.000	0.000
131	B	132	ASP	-1	-0.734	-0.860	31.097	-0.103	-0.103	0.000	0.000	0.000	0.000
132	B	133	LEU	0	0.008	0.015	29.493	-0.011	-0.011	0.000	0.000	0.000	0.000
133	B	134	LYS	1	0.851	0.922	25.638	0.116	0.116	0.000	0.000	0.000	0.000
134	B	135	LEU	0	-0.018	-0.011	26.439	-0.019	-0.019	0.000	0.000	0.000	0.000
135	B	136	GLU	-1	-0.727	-0.839	27.474	-0.143	-0.143	0.000	0.000	0.000	0.000
136	B	137	ASP	-1	-0.831	-0.909	23.722	-0.183	-0.183	0.000	0.000	0.000	0.000
137	B	138	LEU	0	-0.065	-0.038	21.746	-0.029	-0.029	0.000	0.000	0.000	0.000
138	B	139	CYS	0	-0.043	-0.021	22.899	-0.024	-0.024	0.000	0.000	0.000	0.000
139	B	140	ASP	-1	-0.813	-0.903	22.878	-0.255	-0.255	0.000	0.000	0.000	0.000
140	B	141	ILE	0	-0.007	0.003	17.547	-0.026	-0.026	0.000	0.000	0.000	0.000
141	B	142	VAL	0	-0.033	-0.015	19.741	-0.032	-0.032	0.000	0.000	0.000	0.000
142	B	143	LEU	0	0.012	0.022	22.034	-0.011	-0.011	0.000	0.000	0.000	0.000
143	B	144	VAL	0	0.001	0.013	17.736	-0.006	-0.006	0.000	0.000	0.000	0.000
144	B	145	ILE	0	-0.003	-0.012	16.537	-0.015	-0.015	0.000	0.000	0.000	0.000
145	B	146	SER	0	-0.090	-0.064	19.000	0.008	0.008	0.000	0.000	0.000	0.000
146	B	147	ASN	0	-0.002	0.001	21.648	0.027	0.027	0.000	0.000	0.000	0.000
147	B	148	LEU	0	-0.044	-0.019	15.321	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	149	LEU	0	-0.062	-0.021	18.511	-0.017	-0.017	0.000	0.000	0.000	0.000
149	B	150	PRO	0	-0.022	-0.004	19.524	0.036	0.036	0.000	0.000	0.000	0.000

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