FMO DATABASE

FMODB ID: 14Y2Z

Calculation Name: 1TX9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TX9

Chain ID: A

ChEMBL ID:

UniProt ID: P69486

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	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	141
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1285661.739261
FMO2-HF: Nuclear repulsion	1230740.059656
FMO2-HF: Total energy	-54921.679605
FMO2-MP2: Total energy	-55082.894907

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:4:VAL)

Summations of interaction energy for fragment #1(A:4:VAL)

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.
-2.689	1.561	3.397	-2.706	-4.94	-0.004

Interaction energy analysis for fragmet #1(A:4:VAL)

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 : -0.012

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	6	GLU	-1	-0.850	-0.924	2.622	-2.902	-0.239	0.180	-0.685	-2.158	-0.004
4	A	7	GLN	0	-0.037	-0.053	2.058	-0.580	-0.092	3.136	-1.678	-1.945	0.000
5	A	8	SER	0	-0.003	0.013	2.879	-0.366	0.585	0.081	-0.322	-0.711	0.000
6	A	9	VAL	0	0.082	0.040	4.444	0.387	0.535	0.000	-0.021	-0.126	0.000
7	A	10	ARG	1	0.816	0.919	7.127	0.704	0.704	0.000	0.000	0.000	0.000
8	A	11	PHE	0	0.010	0.006	7.098	0.142	0.142	0.000	0.000	0.000	0.000
9	A	12	GLN	0	0.024	0.023	8.604	0.047	0.047	0.000	0.000	0.000	0.000
10	A	13	THR	0	0.013	0.015	10.524	0.109	0.109	0.000	0.000	0.000	0.000
11	A	14	ALA	0	0.013	0.012	12.041	0.055	0.055	0.000	0.000	0.000	0.000
12	A	15	LEU	0	-0.033	-0.027	11.546	0.048	0.048	0.000	0.000	0.000	0.000
13	A	16	ALA	0	-0.077	-0.042	14.245	0.042	0.042	0.000	0.000	0.000	0.000
14	A	17	SER	0	-0.032	-0.022	16.278	0.037	0.037	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.028	0.037	16.904	0.022	0.022	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.952	0.974	19.243	0.150	0.150	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.037	-0.007	20.972	0.015	0.015	0.000	0.000	0.000	0.000
18	A	21	ILE	0	0.000	-0.012	20.626	0.010	0.010	0.000	0.000	0.000	0.000
19	A	22	GLN	0	-0.029	-0.027	22.673	0.002	0.002	0.000	0.000	0.000	0.000
20	A	23	ALA	0	-0.061	-0.015	25.171	0.009	0.009	0.000	0.000	0.000	0.000
21	A	24	SER	0	-0.069	-0.053	27.195	0.008	0.008	0.000	0.000	0.000	0.000
22	A	25	ALA	0	0.083	0.078	28.554	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	26	VAL	0	-0.083	-0.036	30.214	0.004	0.004	0.000	0.000	0.000	0.000
24	A	27	LEU	0	0.013	0.005	28.313	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.963	-0.982	32.315	-0.054	-0.054	0.000	0.000	0.000	0.000
26	A	29	LEU	0	-0.001	-0.016	30.689	0.000	0.000	0.000	0.000	0.000	0.000
27	A	30	THR	0	-0.045	-0.001	35.394	0.001	0.001	0.000	0.000	0.000	0.000
28	A	31	GLU	-1	-0.795	-0.913	36.576	-0.057	-0.057	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.928	-0.944	36.467	-0.054	-0.054	0.000	0.000	0.000	0.000
30	A	33	ASP	-1	-0.772	-0.904	34.724	-0.059	-0.059	0.000	0.000	0.000	0.000
31	A	34	PHE	0	-0.011	0.007	29.580	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.826	-0.906	31.851	-0.066	-0.066	0.000	0.000	0.000	0.000
33	A	36	PHE	0	-0.104	-0.073	32.266	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.038	-0.035	27.379	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	38	THR	0	0.022	-0.010	27.406	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	39	SER	0	-0.017	0.033	28.864	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	40	ASN	0	-0.058	-0.043	28.836	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.888	0.949	29.893	0.059	0.059	0.000	0.000	0.000	0.000
39	A	42	VAL	0	-0.019	-0.015	29.366	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	43	TRP	0	0.001	0.007	26.165	0.003	0.003	0.000	0.000	0.000	0.000
41	A	44	ILE	0	-0.022	-0.012	31.148	0.000	0.000	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.007	-0.016	33.171	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	46	THR	0	0.008	-0.002	34.187	0.001	0.001	0.000	0.000	0.000	0.000
44	A	47	ASP	-1	-0.882	-0.939	33.594	-0.056	-0.056	0.000	0.000	0.000	0.000
45	A	48	ARG	1	0.933	0.983	29.442	0.068	0.068	0.000	0.000	0.000	0.000
46	A	49	SER	0	0.015	0.000	32.196	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	50	ARG	1	0.879	0.947	33.958	0.056	0.056	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.049	0.017	29.168	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	52	ARG	1	0.889	0.960	27.758	0.071	0.071	0.000	0.000	0.000	0.000
50	A	53	ARG	1	0.897	0.938	29.858	0.055	0.055	0.000	0.000	0.000	0.000
51	A	54	CYS	0	-0.021	0.001	30.219	0.000	0.000	0.000	0.000	0.000	0.000
52	A	55	VAL	0	0.039	0.001	24.217	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.887	-0.956	26.176	-0.083	-0.083	0.000	0.000	0.000	0.000
54	A	57	ALA	0	0.003	0.010	28.094	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	58	CYS	0	-0.025	-0.004	25.478	0.000	0.000	0.000	0.000	0.000	0.000
56	A	59	VAL	0	-0.027	0.003	22.934	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	60	TYR	0	-0.053	-0.036	25.240	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	61	GLY	0	0.086	0.020	27.403	0.006	0.006	0.000	0.000	0.000	0.000
59	A	62	THR	0	0.011	0.003	29.130	0.006	0.006	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.084	-0.059	28.952	0.004	0.004	0.000	0.000	0.000	0.000
61	A	64	ASP	-1	-0.748	-0.837	32.454	-0.065	-0.065	0.000	0.000	0.000	0.000
62	A	65	PHE	0	-0.046	0.004	34.145	0.004	0.004	0.000	0.000	0.000	0.000
63	A	66	VAL	0	-0.068	-0.023	36.062	0.005	0.005	0.000	0.000	0.000	0.000
64	A	67	GLY	0	-0.001	-0.018	37.387	0.000	0.000	0.000	0.000	0.000	0.000
65	A	68	TYR	0	-0.042	-0.032	34.820	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	69	PRO	0	0.006	0.015	34.149	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.823	0.896	29.893	0.068	0.068	0.000	0.000	0.000	0.000
68	A	71	PHE	0	-0.042	-0.031	25.013	0.005	0.005	0.000	0.000	0.000	0.000
69	A	72	PRO	0	-0.009	-0.004	23.826	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	73	ALA	0	0.046	0.034	21.889	0.000	0.000	0.000	0.000	0.000	0.000
71	A	74	PRO	0	0.041	0.008	17.238	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	75	VAL	0	0.023	0.011	13.975	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.874	-0.946	12.236	-0.329	-0.329	0.000	0.000	0.000	0.000
74	A	77	PHE	0	0.026	0.004	14.610	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	78	ILE	0	0.032	0.029	18.108	0.012	0.012	0.000	0.000	0.000	0.000
76	A	79	ALA	0	-0.059	-0.053	14.277	0.006	0.006	0.000	0.000	0.000	0.000
77	A	80	ALA	0	-0.006	0.000	16.278	0.000	0.000	0.000	0.000	0.000	0.000
78	A	81	VAL	0	0.062	0.031	17.084	0.010	0.010	0.000	0.000	0.000	0.000
79	A	82	ILE	0	-0.084	-0.055	18.678	0.011	0.011	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.051	-0.026	16.103	0.007	0.007	0.000	0.000	0.000	0.000
81	A	84	TYR	0	-0.021	0.005	18.234	0.003	0.003	0.000	0.000	0.000	0.000
82	A	85	TYR	0	0.063	0.026	21.025	0.006	0.006	0.000	0.000	0.000	0.000
83	A	86	VAL	0	-0.016	0.019	22.157	0.008	0.008	0.000	0.000	0.000	0.000
84	A	87	HIS	0	0.117	0.086	22.688	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	88	PRO	0	-0.017	-0.052	20.936	0.000	0.000	0.000	0.000	0.000	0.000
86	A	89	VAL	0	-0.058	-0.027	22.312	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	90	ASN	0	0.036	0.008	25.229	0.006	0.006	0.000	0.000	0.000	0.000
88	A	91	ILE	0	0.030	0.016	18.539	0.000	0.000	0.000	0.000	0.000	0.000
89	A	92	GLN	0	-0.003	0.003	20.548	0.000	0.000	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.017	-0.004	21.616	0.002	0.002	0.000	0.000	0.000	0.000
91	A	94	ALA	0	0.078	0.036	21.998	0.004	0.004	0.000	0.000	0.000	0.000
92	A	95	CYS	0	-0.041	0.008	18.616	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.036	-0.029	20.745	0.002	0.002	0.000	0.000	0.000	0.000
94	A	97	ILE	0	-0.078	-0.039	23.410	0.007	0.007	0.000	0.000	0.000	0.000
95	A	98	MET	0	-0.037	-0.028	21.612	0.005	0.005	0.000	0.000	0.000	0.000
96	A	99	GLU	-1	-0.905	-0.951	20.358	-0.102	-0.102	0.000	0.000	0.000	0.000
97	A	100	GLY	0	-0.073	-0.046	20.087	0.010	0.010	0.000	0.000	0.000	0.000
98	A	101	ALA	0	0.041	0.044	18.639	0.005	0.005	0.000	0.000	0.000	0.000
99	A	102	GLU	-1	-0.851	-0.937	17.089	-0.103	-0.103	0.000	0.000	0.000	0.000
100	A	103	PHE	0	-0.035	-0.024	10.999	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	104	THR	0	0.067	0.024	13.945	0.046	0.046	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.821	-0.910	10.810	-0.339	-0.339	0.000	0.000	0.000	0.000
103	A	106	ASN	0	-0.006	-0.011	13.627	0.001	0.001	0.000	0.000	0.000	0.000
104	A	107	ILE	0	0.045	0.039	16.288	0.019	0.019	0.000	0.000	0.000	0.000
105	A	108	ILE	0	-0.070	-0.028	16.694	0.017	0.017	0.000	0.000	0.000	0.000
106	A	109	ASN	0	-0.097	-0.068	15.639	0.017	0.017	0.000	0.000	0.000	0.000
107	A	110	GLY	0	0.017	0.033	19.356	0.011	0.011	0.000	0.000	0.000	0.000
108	A	111	VAL	0	-0.069	-0.035	16.701	0.012	0.012	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.896	-0.959	18.014	-0.068	-0.068	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.760	0.896	11.563	0.220	0.220	0.000	0.000	0.000	0.000
111	A	114	PRO	0	0.000	-0.005	16.771	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	115	VAL	0	-0.024	-0.008	14.050	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	116	LYS	1	0.927	0.956	16.626	0.090	0.090	0.000	0.000	0.000	0.000
114	A	117	ALA	0	0.100	0.050	17.297	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	118	ALA	0	-0.030	0.009	17.019	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	119	GLU	-1	-0.775	-0.879	11.497	-0.278	-0.278	0.000	0.000	0.000	0.000
117	A	120	LEU	0	0.021	0.008	13.304	-0.039	-0.039	0.000	0.000	0.000	0.000
118	A	121	PHE	0	-0.001	-0.030	14.506	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	122	ALA	0	-0.012	-0.013	11.627	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	123	PHE	0	-0.045	-0.030	8.374	-0.029	-0.029	0.000	0.000	0.000	0.000
121	A	124	THR	0	0.047	0.018	11.036	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	125	LEU	0	0.010	0.010	13.459	0.006	0.006	0.000	0.000	0.000	0.000
123	A	126	ARG	1	0.885	0.950	6.068	0.552	0.552	0.000	0.000	0.000	0.000
124	A	127	VAL	0	0.006	0.000	10.633	-0.025	-0.025	0.000	0.000	0.000	0.000
125	A	128	ARG	1	1.014	1.006	11.949	0.175	0.175	0.000	0.000	0.000	0.000
126	A	129	ALA	0	-0.100	-0.039	11.722	0.013	0.013	0.000	0.000	0.000	0.000
127	A	130	GLY	0	-0.021	-0.005	11.739	0.013	0.013	0.000	0.000	0.000	0.000
128	A	131	ASN	0	-0.055	-0.067	12.765	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	132	THR	0	0.077	0.052	15.606	0.008	0.008	0.000	0.000	0.000	0.000
130	A	133	ASP	-1	-0.986	-0.963	18.733	-0.133	-0.133	0.000	0.000	0.000	0.000
131	A	134	VAL	0	-0.094	-0.050	17.582	0.002	0.002	0.000	0.000	0.000	0.000
132	A	135	LEU	0	0.021	-0.014	20.537	0.000	0.000	0.000	0.000	0.000	0.000
133	A	136	THR	0	-0.009	0.007	23.112	0.002	0.002	0.000	0.000	0.000	0.000
134	A	137	ASP	-1	-0.915	-0.955	26.403	-0.094	-0.094	0.000	0.000	0.000	0.000
135	A	138	ALA	0	0.015	-0.009	29.862	0.001	0.001	0.000	0.000	0.000	0.000
136	A	139	GLU	-1	-1.002	-0.980	32.536	-0.059	-0.059	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.887	-0.960	30.107	-0.089	-0.089	0.000	0.000	0.000	0.000
138	A	141	ASN	0	-0.042	0.001	32.653	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	142	VAL	0	-0.009	-0.016	35.250	0.004	0.004	0.000	0.000	0.000	0.000
140	A	143	ARG	1	0.856	0.924	34.840	0.057	0.057	0.000	0.000	0.000	0.000
141	A	144	GLN	0	-0.008	0.015	37.264	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:VAL)