FMO DATABASE

FMODB ID: V27M1

Calculation Name: 1TX9-A-Xray307

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: 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	143
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1292284.055124
FMO2-HF: Nuclear repulsion	1237191.510383
FMO2-HF: Total energy	-55092.544741
FMO2-MP2: Total energy	-55254.300253

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:3:ACE )

Summations of interaction energy for fragment #1(A:3:ACE )

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.
1.849	3.359	0.014	-0.654	-0.871	0

Interaction energy analysis for fragmet #1(A:3:ACE )

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 : 0.006

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].
3	A	5	THR	0	0.052	0.026	3.864	0.319	1.448	-0.002	-0.554	-0.574
4	A	6	GLU	-1	-0.884	-0.929	3.461	0.091	0.472	0.016	-0.100	-0.297
5	A	7	GLN	0	-0.019	-0.044	5.017	0.320	0.320	0.000	0.000	0.000
6	A	8	SER	0	-0.032	-0.003	6.996	0.356	0.356	0.000	0.000	0.000
7	A	9	VAL	0	0.081	0.039	8.529	0.134	0.134	0.000	0.000	0.000
8	A	10	ARG	1	0.817	0.919	9.431	0.392	0.392	0.000	0.000	0.000
9	A	11	PHE	0	0.011	0.006	11.406	0.066	0.066	0.000	0.000	0.000
10	A	12	GLN	0	0.027	0.025	13.094	0.033	0.033	0.000	0.000	0.000
11	A	13	THR	0	0.013	0.015	14.446	0.055	0.055	0.000	0.000	0.000
12	A	14	ALA	0	0.012	0.012	15.836	0.028	0.028	0.000	0.000	0.000
13	A	15	LEU	0	-0.031	-0.026	16.849	0.027	0.027	0.000	0.000	0.000
14	A	16	ALA	0	-0.075	-0.041	18.778	0.024	0.024	0.000	0.000	0.000
15	A	17	SER	0	-0.033	-0.024	20.025	0.024	0.024	0.000	0.000	0.000
16	A	18	ILE	0	0.022	0.035	21.833	0.014	0.014	0.000	0.000	0.000
17	A	19	LYS	1	0.956	0.976	24.053	0.109	0.109	0.000	0.000	0.000
18	A	20	LEU	0	-0.037	-0.008	25.264	0.010	0.010	0.000	0.000	0.000
19	A	21	ILE	0	0.001	-0.011	24.707	0.007	0.007	0.000	0.000	0.000
20	A	22	GLN	0	-0.035	-0.028	27.997	0.002	0.002	0.000	0.000	0.000
21	A	23	ALA	0	-0.059	-0.014	29.811	0.006	0.006	0.000	0.000	0.000
22	A	24	SER	0	-0.069	-0.053	31.430	0.006	0.006	0.000	0.000	0.000
23	A	25	ALA	0	0.085	0.078	32.674	-0.003	-0.003	0.000	0.000	0.000
24	A	26	VAL	0	-0.084	-0.036	34.642	0.003	0.003	0.000	0.000	0.000
25	A	27	LEU	0	0.012	0.005	32.373	-0.003	-0.003	0.000	0.000	0.000
26	A	28	ASP	-1	-0.956	-0.978	36.229	-0.041	-0.041	0.000	0.000	0.000
27	A	29	LEU	0	-0.004	-0.017	34.785	-0.001	-0.001	0.000	0.000	0.000
28	A	30	THR	0	-0.060	-0.002	39.400	0.001	0.001	0.000	0.000	0.000
29	A	31	GLU	-1	-0.788	-0.906	41.031	-0.049	-0.049	0.000	0.000	0.000
30	A	32	ASP	-1	-0.928	-0.944	41.287	-0.048	-0.048	0.000	0.000	0.000
31	A	33	ASP	-1	-0.774	-0.904	38.829	-0.050	-0.050	0.000	0.000	0.000
32	A	34	PHE	0	-0.004	0.010	34.405	-0.004	-0.004	0.000	0.000	0.000
33	A	35	ASP	-1	-0.827	-0.906	36.674	-0.059	-0.059	0.000	0.000	0.000
34	A	36	PHE	0	-0.105	-0.072	36.071	-0.003	-0.003	0.000	0.000	0.000
35	A	37	LEU	0	-0.038	-0.034	31.899	-0.004	-0.004	0.000	0.000	0.000
36	A	38	THR	0	0.018	-0.011	32.382	-0.006	-0.006	0.000	0.000	0.000
37	A	39	SER	0	-0.018	0.032	33.828	-0.003	-0.003	0.000	0.000	0.000
38	A	40	ASN	0	-0.055	-0.043	33.793	-0.004	-0.004	0.000	0.000	0.000
39	A	41	LYS	1	0.887	0.949	34.872	0.058	0.058	0.000	0.000	0.000
40	A	42	VAL	0	-0.019	-0.015	33.188	-0.001	-0.001	0.000	0.000	0.000
41	A	43	TRP	0	-0.001	0.007	29.871	0.003	0.003	0.000	0.000	0.000
42	A	44	ILE	0	-0.021	-0.013	34.395	-0.001	-0.001	0.000	0.000	0.000
43	A	45	ALA	0	0.006	-0.016	35.715	-0.001	-0.001	0.000	0.000	0.000
44	A	46	THR	0	0.008	-0.002	36.750	0.001	0.001	0.000	0.000	0.000
45	A	47	ASP	-1	-0.882	-0.939	36.965	-0.052	-0.052	0.000	0.000	0.000
46	A	48	ARG	1	0.930	0.982	31.468	0.063	0.063	0.000	0.000	0.000
47	A	49	SER	0	0.019	0.002	35.057	-0.002	-0.002	0.000	0.000	0.000
48	A	50	ARG	1	0.879	0.946	36.836	0.050	0.050	0.000	0.000	0.000
49	A	51	ALA	0	0.049	0.017	32.654	-0.001	-0.001	0.000	0.000	0.000
50	A	52	ARG	1	0.890	0.961	29.652	0.058	0.058	0.000	0.000	0.000
51	A	53	ARG	1	0.897	0.939	32.707	0.046	0.046	0.000	0.000	0.000
52	A	54	CYS	0	-0.015	0.004	33.984	0.000	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.028	-0.004	27.524	-0.003	-0.003	0.000	0.000	0.000
54	A	56	GLU	-1	-0.882	-0.955	29.492	-0.061	-0.061	0.000	0.000	0.000
55	A	57	ALA	0	0.003	0.010	30.974	0.000	0.000	0.000	0.000	0.000
56	A	58	CYS	0	-0.022	-0.003	29.419	0.000	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.034	0.000	25.973	-0.005	-0.005	0.000	0.000	0.000
58	A	60	TYR	0	-0.052	-0.037	27.866	0.000	0.000	0.000	0.000	0.000
59	A	61	GLY	0	0.089	0.022	30.397	0.005	0.005	0.000	0.000	0.000
60	A	62	THR	0	0.013	0.003	32.286	0.004	0.004	0.000	0.000	0.000
61	A	63	LEU	0	-0.086	-0.059	31.174	0.004	0.004	0.000	0.000	0.000
62	A	64	ASP	-1	-0.750	-0.838	34.998	-0.046	-0.046	0.000	0.000	0.000
63	A	65	PHE	0	-0.044	0.005	36.925	0.002	0.002	0.000	0.000	0.000
64	A	66	VAL	0	-0.068	-0.023	38.833	0.003	0.003	0.000	0.000	0.000
65	A	67	GLY	0	0.001	-0.017	39.896	0.000	0.000	0.000	0.000	0.000
66	A	68	TYR	0	-0.043	-0.033	36.780	-0.001	-0.001	0.000	0.000	0.000
67	A	69	PRO	0	0.006	0.015	35.649	-0.001	-0.001	0.000	0.000	0.000
68	A	70	ARG	1	0.822	0.896	31.749	0.049	0.049	0.000	0.000	0.000
69	A	71	PHE	0	-0.040	-0.030	26.662	0.004	0.004	0.000	0.000	0.000
70	A	72	PRO	0	-0.011	-0.005	24.981	-0.005	-0.005	0.000	0.000	0.000
71	A	73	ALA	0	0.049	0.035	24.099	0.002	0.002	0.000	0.000	0.000
72	A	74	PRO	0	0.040	0.006	18.976	-0.003	-0.003	0.000	0.000	0.000
73	A	75	VAL	0	0.021	0.010	16.228	-0.009	-0.009	0.000	0.000	0.000
74	A	76	GLU	-1	-0.872	-0.944	14.610	-0.208	-0.208	0.000	0.000	0.000
75	A	77	PHE	0	0.025	0.004	17.390	-0.005	-0.005	0.000	0.000	0.000
76	A	78	ILE	0	0.032	0.029	20.813	0.005	0.005	0.000	0.000	0.000
77	A	79	ALA	0	-0.060	-0.053	18.096	-0.001	-0.001	0.000	0.000	0.000
78	A	80	ALA	0	-0.011	-0.001	19.980	-0.005	-0.005	0.000	0.000	0.000
79	A	81	VAL	0	0.061	0.030	21.405	0.006	0.006	0.000	0.000	0.000
80	A	82	ILE	0	-0.076	-0.053	22.865	0.006	0.006	0.000	0.000	0.000
81	A	83	ALA	0	-0.051	-0.025	21.123	0.003	0.003	0.000	0.000	0.000
82	A	84	TYR	0	-0.023	0.006	23.266	0.001	0.001	0.000	0.000	0.000
83	A	85	TYR	0	0.064	0.026	26.234	0.004	0.004	0.000	0.000	0.000
84	A	86	VAL	0	-0.019	0.018	26.751	0.005	0.005	0.000	0.000	0.000
85	A	87	HIS	0	0.119	0.086	27.707	-0.012	-0.012	0.000	0.000	0.000
86	A	88	PRO	0	-0.016	-0.050	26.107	-0.001	-0.001	0.000	0.000	0.000
87	A	89	VAL	0	-0.060	-0.027	27.006	-0.003	-0.003	0.000	0.000	0.000
88	A	90	ASN	0	0.031	0.005	29.237	0.004	0.004	0.000	0.000	0.000
89	A	91	ILE	0	0.033	0.017	22.954	-0.001	-0.001	0.000	0.000	0.000
90	A	92	GLN	0	-0.003	0.003	23.322	0.002	0.002	0.000	0.000	0.000
91	A	93	THR	0	-0.016	-0.004	24.872	0.004	0.004	0.000	0.000	0.000
92	A	94	ALA	0	0.078	0.036	25.680	0.006	0.006	0.000	0.000	0.000
93	A	95	CYS	0	-0.043	0.008	21.550	-0.004	-0.004	0.000	0.000	0.000
94	A	96	LEU	0	-0.038	-0.030	23.543	0.004	0.004	0.000	0.000	0.000
95	A	97	ILE	0	-0.074	-0.037	25.472	0.009	0.009	0.000	0.000	0.000
96	A	98	MET	0	-0.035	-0.027	24.146	0.007	0.007	0.000	0.000	0.000
97	A	99	GLU	-1	-0.906	-0.952	22.087	-0.087	-0.087	0.000	0.000	0.000
98	A	100	GLY	0	-0.075	-0.047	21.378	0.011	0.011	0.000	0.000	0.000
99	A	101	ALA	0	0.038	0.043	20.387	0.008	0.008	0.000	0.000	0.000
100	A	102	GLU	-1	-0.846	-0.936	17.915	-0.041	-0.041	0.000	0.000	0.000
101	A	103	PHE	0	-0.040	-0.026	12.984	-0.034	-0.034	0.000	0.000	0.000
102	A	104	THR	0	0.073	0.025	15.345	0.038	0.038	0.000	0.000	0.000
103	A	105	GLU	-1	-0.823	-0.911	11.197	-0.169	-0.169	0.000	0.000	0.000
104	A	106	ASN	0	-0.003	-0.009	13.500	-0.011	-0.011	0.000	0.000	0.000
105	A	107	ILE	0	0.043	0.039	16.434	0.011	0.011	0.000	0.000	0.000
106	A	108	ILE	0	-0.069	-0.027	17.228	0.011	0.011	0.000	0.000	0.000
107	A	109	ASN	0	-0.099	-0.069	15.660	0.020	0.020	0.000	0.000	0.000
108	A	110	GLY	0	0.018	0.034	19.213	0.008	0.008	0.000	0.000	0.000
109	A	111	VAL	0	-0.071	-0.035	16.092	0.012	0.012	0.000	0.000	0.000
110	A	112	GLU	-1	-0.895	-0.960	17.824	-0.015	-0.015	0.000	0.000	0.000
111	A	113	ARG	1	0.761	0.896	11.987	0.143	0.143	0.000	0.000	0.000
112	A	114	PRO	0	0.000	-0.005	16.963	-0.024	-0.024	0.000	0.000	0.000
113	A	115	VAL	0	-0.024	-0.008	14.914	-0.005	-0.005	0.000	0.000	0.000
114	A	116	LYS	1	0.926	0.955	17.555	0.061	0.061	0.000	0.000	0.000
115	A	117	ALA	0	0.097	0.049	18.660	-0.023	-0.023	0.000	0.000	0.000
116	A	118	ALA	0	-0.029	0.010	18.007	-0.018	-0.018	0.000	0.000	0.000
117	A	119	GLU	-1	-0.772	-0.878	12.493	-0.275	-0.275	0.000	0.000	0.000
118	A	120	LEU	0	0.022	0.008	15.452	-0.048	-0.048	0.000	0.000	0.000
119	A	121	PHE	0	-0.003	-0.031	17.600	-0.022	-0.022	0.000	0.000	0.000
120	A	122	ALA	0	-0.008	-0.010	14.199	-0.015	-0.015	0.000	0.000	0.000
121	A	123	PHE	0	-0.043	-0.029	12.365	-0.047	-0.047	0.000	0.000	0.000
122	A	124	THR	0	0.041	0.015	14.759	-0.005	-0.005	0.000	0.000	0.000
123	A	125	LEU	0	0.009	0.010	17.894	0.013	0.013	0.000	0.000	0.000
124	A	126	ARG	1	0.889	0.952	11.033	0.653	0.653	0.000	0.000	0.000
125	A	127	VAL	0	0.003	-0.001	15.783	-0.004	-0.004	0.000	0.000	0.000
126	A	128	ARG	1	1.015	1.005	17.307	0.176	0.176	0.000	0.000	0.000
127	A	129	ALA	0	-0.100	-0.036	17.507	0.013	0.013	0.000	0.000	0.000
128	A	130	GLY	0	-0.019	-0.004	17.876	0.010	0.010	0.000	0.000	0.000
129	A	131	ASN	0	-0.057	-0.069	18.884	0.013	0.013	0.000	0.000	0.000
130	A	132	THR	0	0.078	0.051	21.677	0.004	0.004	0.000	0.000	0.000
131	A	133	ASP	-1	-0.986	-0.963	25.020	-0.105	-0.105	0.000	0.000	0.000
132	A	134	VAL	0	-0.094	-0.050	23.216	0.005	0.005	0.000	0.000	0.000
133	A	135	LEU	0	0.022	-0.014	26.349	-0.003	-0.003	0.000	0.000	0.000
134	A	136	THR	0	-0.011	0.008	28.957	0.004	0.004	0.000	0.000	0.000
135	A	137	ASP	-1	-0.914	-0.955	32.088	-0.081	-0.081	0.000	0.000	0.000
136	A	138	ALA	0	0.013	-0.010	35.607	0.001	0.001	0.000	0.000	0.000
137	A	139	GLU	-1	-1.001	-0.979	38.085	-0.047	-0.047	0.000	0.000	0.000
138	A	140	GLU	-1	-0.889	-0.962	34.998	-0.070	-0.070	0.000	0.000	0.000
139	A	141	ASN	0	-0.040	0.002	37.766	-0.001	-0.001	0.000	0.000	0.000
140	A	142	VAL	0	-0.007	-0.016	40.155	0.004	0.004	0.000	0.000	0.000
141	A	143	ARG	1	0.844	0.920	39.032	0.045	0.045	0.000	0.000	0.000
142	A	144	GLN	0	0.002	0.010	41.703	-0.001	-0.001	0.000	0.000	0.000
143	A	145	NME	0	-0.002	-0.005	43.277	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE )