FMO DATABASE

FMODB ID: LL269

Calculation Name: 1TXJ-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TXJ

Chain ID: A

ChEMBL ID:

UniProt ID: P84152

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	159
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1649673.460456
FMO2-HF: Nuclear repulsion	1584727.604357
FMO2-HF: Total energy	-64945.856099
FMO2-MP2: Total energy	-65134.486396

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.
-8.013	-6.778	13.423	-3.381	-11.277	-0.028

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 : -0.055 / q_NPA : -0.024

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	VAL	0	0.035	0.015	3.080	-3.264	0.299	0.232	-1.669	-2.126	-0.009
4	A	4	TYR	0	-0.084	-0.056	4.874	0.446	0.547	0.000	-0.008	-0.092	0.000
5	A	5	LYS	1	0.909	0.947	8.544	0.882	0.882	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.737	-0.857	11.374	-0.029	-0.029	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.061	-0.042	15.024	-0.032	-0.032	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.109	-0.060	17.140	0.019	0.019	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.014	0.011	17.269	0.000	0.000	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.025	0.015	14.642	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.743	-0.816	13.325	-0.490	-0.490	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.903	-0.962	7.750	-1.975	-1.975	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.014	-0.011	10.080	0.059	0.059	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.034	-0.003	8.466	0.258	0.258	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.061	0.021	3.021	-0.125	0.417	0.086	-0.171	-0.457	0.000
16	A	16	ASP	-1	-0.778	-0.901	2.623	5.441	2.506	6.517	-0.815	-2.768	0.000
17	A	17	SER	0	-0.119	-0.061	2.046	-3.789	-4.908	6.435	-0.978	-4.338	-0.017
18	A	18	TYR	0	-0.032	-0.011	3.507	-0.640	-1.020	0.076	0.609	-0.305	0.000
19	A	19	ASN	0	-0.005	-0.003	6.897	0.420	0.420	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.005	0.004	8.732	-0.169	-0.169	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.956	-0.981	11.463	0.193	0.193	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.839	-0.930	15.057	0.288	0.288	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.020	0.012	18.128	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.014	-0.013	19.809	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.051	-0.019	20.846	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.059	-0.025	22.093	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.081	0.032	21.840	0.010	0.010	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.951	-0.978	22.536	0.175	0.175	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.073	-0.048	22.259	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.901	0.953	13.392	-0.479	-0.479	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.924	-0.941	18.473	0.313	0.313	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.006	-0.005	20.005	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.028	-0.010	17.780	-0.033	-0.033	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.021	0.013	11.221	0.053	0.053	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.737	-0.833	15.257	0.054	0.054	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.026	0.022	10.183	0.078	0.078	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.818	0.902	12.823	-0.043	-0.043	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.013	-0.010	12.633	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.019	-0.022	12.759	0.044	0.044	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.972	0.994	15.336	0.109	0.109	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.907	0.952	9.750	0.714	0.714	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.040	-0.027	16.263	0.032	0.032	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.851	0.920	17.935	0.271	0.271	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.022	0.022	16.568	-0.031	-0.031	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.036	-0.011	17.197	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	46	NME	0	-0.008	0.009	17.359	0.029	0.029	0.000	0.000	0.000	0.000
47	A	59	ACE	0	0.002	-0.011	31.434	0.002	0.002	0.000	0.000	0.000	0.000
48	A	60	GLY	0	0.012	0.003	29.390	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	61	MET	0	-0.038	-0.026	30.448	0.001	0.001	0.000	0.000	0.000	0.000
50	A	62	GLY	0	0.022	0.024	27.981	0.000	0.000	0.000	0.000	0.000	0.000
51	A	63	ALA	0	0.001	-0.007	27.397	0.016	0.016	0.000	0.000	0.000	0.000
52	A	64	ASP	-1	-0.909	-0.941	27.057	-0.192	-0.192	0.000	0.000	0.000	0.000
53	A	65	VAL	0	-0.077	-0.053	23.123	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	66	GLU	-1	-0.872	-0.930	21.756	-0.292	-0.292	0.000	0.000	0.000	0.000
55	A	67	GLN	0	-0.043	-0.021	21.037	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	68	VAL	0	0.058	0.042	16.754	0.012	0.012	0.000	0.000	0.000	0.000
57	A	69	ILE	0	0.006	-0.008	15.725	0.011	0.011	0.000	0.000	0.000	0.000
58	A	70	ASP	-1	-0.810	-0.931	11.349	-0.325	-0.325	0.000	0.000	0.000	0.000
59	A	71	ILE	0	0.027	0.014	11.333	-0.091	-0.091	0.000	0.000	0.000	0.000
60	A	72	VAL	0	-0.013	-0.002	12.422	-0.062	-0.062	0.000	0.000	0.000	0.000
61	A	73	ASP	-1	-0.810	-0.909	14.138	-0.615	-0.615	0.000	0.000	0.000	0.000
62	A	74	SER	0	-0.065	-0.040	8.541	-0.130	-0.130	0.000	0.000	0.000	0.000
63	A	75	PHE	0	-0.079	-0.042	6.475	-0.075	-0.075	0.000	0.000	0.000	0.000
64	A	76	GLN	0	-0.018	0.019	11.543	-0.040	-0.040	0.000	0.000	0.000	0.000
65	A	77	LEU	0	-0.043	-0.007	13.663	0.052	0.052	0.000	0.000	0.000	0.000
66	A	78	THR	0	0.002	-0.001	16.759	0.007	0.007	0.000	0.000	0.000	0.000
67	A	79	SER	0	-0.034	-0.011	20.569	0.014	0.014	0.000	0.000	0.000	0.000
68	A	80	THR	0	-0.004	-0.007	22.726	0.003	0.003	0.000	0.000	0.000	0.000
69	A	81	SER	0	-0.002	-0.001	25.537	0.011	0.011	0.000	0.000	0.000	0.000
70	A	82	LEU	0	0.041	0.015	28.276	0.000	0.000	0.000	0.000	0.000	0.000
71	A	83	SER	0	0.015	0.013	30.808	0.008	0.008	0.000	0.000	0.000	0.000
72	A	84	LYS	1	1.034	1.023	32.540	0.006	0.006	0.000	0.000	0.000	0.000
73	A	85	LYS	1	0.919	0.966	33.403	0.021	0.021	0.000	0.000	0.000	0.000
74	A	86	GLU	-1	-0.879	-0.939	32.463	-0.059	-0.059	0.000	0.000	0.000	0.000
75	A	87	TYR	0	0.086	0.043	25.263	0.005	0.005	0.000	0.000	0.000	0.000
76	A	88	SER	0	-0.092	-0.067	30.102	0.006	0.006	0.000	0.000	0.000	0.000
77	A	89	VAL	0	-0.069	-0.044	32.227	0.006	0.006	0.000	0.000	0.000	0.000
78	A	90	TYR	0	0.036	0.010	22.913	0.014	0.014	0.000	0.000	0.000	0.000
79	A	91	ILE	0	0.032	0.018	25.111	0.002	0.002	0.000	0.000	0.000	0.000
80	A	92	LYS	1	0.902	0.958	28.234	0.021	0.021	0.000	0.000	0.000	0.000
81	A	93	ASN	0	-0.046	-0.040	30.112	0.008	0.008	0.000	0.000	0.000	0.000
82	A	94	TYR	0	0.059	0.049	19.591	0.015	0.015	0.000	0.000	0.000	0.000
83	A	95	MET	0	-0.004	-0.006	25.518	0.010	0.010	0.000	0.000	0.000	0.000
84	A	96	GLN	0	-0.039	-0.017	26.959	0.004	0.004	0.000	0.000	0.000	0.000
85	A	97	LYS	1	0.934	0.983	24.061	0.077	0.077	0.000	0.000	0.000	0.000
86	A	98	ILE	0	0.026	0.031	20.886	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	99	LEU	0	-0.025	-0.018	24.242	0.012	0.012	0.000	0.000	0.000	0.000
88	A	100	LYS	1	0.986	0.999	26.986	0.015	0.015	0.000	0.000	0.000	0.000
89	A	101	TYR	0	0.031	0.008	18.501	0.013	0.013	0.000	0.000	0.000	0.000
90	A	102	LEU	0	-0.026	-0.024	21.214	0.007	0.007	0.000	0.000	0.000	0.000
91	A	103	GLU	-1	-0.962	-0.979	24.373	0.062	0.062	0.000	0.000	0.000	0.000
92	A	104	GLU	-1	-0.975	-0.979	26.257	0.038	0.038	0.000	0.000	0.000	0.000
93	A	105	LYS	1	0.873	0.937	20.853	0.017	0.017	0.000	0.000	0.000	0.000
94	A	106	LYS	1	0.878	0.943	16.562	-0.105	-0.105	0.000	0.000	0.000	0.000
95	A	107	PRO	0	0.074	0.030	23.134	0.006	0.006	0.000	0.000	0.000	0.000
96	A	108	ASP	-1	-0.945	-0.966	22.752	0.226	0.226	0.000	0.000	0.000	0.000
97	A	109	ARG	1	0.776	0.846	20.633	-0.236	-0.236	0.000	0.000	0.000	0.000
98	A	110	VAL	0	-0.012	0.008	24.206	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	111	ASP	-1	-0.883	-0.944	27.130	0.102	0.102	0.000	0.000	0.000	0.000
100	A	112	VAL	0	0.003	-0.002	24.150	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	113	PHE	0	0.030	0.024	22.234	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	114	LYS	1	0.969	0.989	25.625	-0.071	-0.071	0.000	0.000	0.000	0.000
103	A	115	THR	0	-0.066	-0.034	29.172	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	116	LYS	1	0.940	0.943	24.967	-0.167	-0.167	0.000	0.000	0.000	0.000
105	A	117	ALA	0	0.030	0.035	26.026	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	118	GLN	0	-0.043	-0.026	26.982	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	119	PRO	0	-0.029	-0.019	28.700	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	120	LEU	0	0.075	0.064	22.237	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	121	ILE	0	0.033	-0.001	25.357	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	122	LYS	1	0.930	0.966	28.046	-0.055	-0.055	0.000	0.000	0.000	0.000
111	A	123	HIS	0	0.007	0.008	26.116	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	124	ILE	0	0.038	0.031	23.708	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	125	LEU	0	-0.053	-0.041	27.838	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	126	THR	0	-0.129	-0.070	31.312	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	127	ASN	0	-0.033	-0.015	29.213	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	128	PHE	0	-0.032	-0.016	29.163	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	129	ASP	-1	-0.913	-0.976	29.602	-0.032	-0.032	0.000	0.000	0.000	0.000
118	A	130	ASP	-1	-0.928	-0.940	28.027	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	131	PHE	0	-0.128	-0.064	23.334	0.003	0.003	0.000	0.000	0.000	0.000
120	A	132	GLU	-1	-0.952	-0.951	23.210	-0.120	-0.120	0.000	0.000	0.000	0.000
121	A	133	PHE	0	-0.036	-0.041	22.204	0.012	0.012	0.000	0.000	0.000	0.000
122	A	134	TYR	0	0.007	-0.002	18.379	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	135	MET	0	-0.030	0.021	19.369	0.016	0.016	0.000	0.000	0.000	0.000
124	A	136	GLY	0	0.063	0.024	16.246	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	137	GLU	-1	-0.870	-0.939	15.304	-0.566	-0.566	0.000	0.000	0.000	0.000
126	A	138	SER	0	-0.067	-0.088	17.407	0.034	0.034	0.000	0.000	0.000	0.000
127	A	139	LEU	0	-0.099	-0.051	20.022	0.040	0.040	0.000	0.000	0.000	0.000
128	A	140	ASP	-1	-0.813	-0.903	21.353	-0.126	-0.126	0.000	0.000	0.000	0.000
129	A	141	MET	0	-0.064	-0.064	22.841	0.006	0.006	0.000	0.000	0.000	0.000
130	A	142	ASP	-1	-0.971	-0.975	24.989	-0.069	-0.069	0.000	0.000	0.000	0.000
131	A	143	ALA	0	-0.098	-0.048	19.873	0.017	0.017	0.000	0.000	0.000	0.000
132	A	144	GLY	0	-0.033	-0.025	18.920	0.022	0.022	0.000	0.000	0.000	0.000
133	A	145	LEU	0	-0.030	0.000	19.430	-0.024	-0.024	0.000	0.000	0.000	0.000
134	A	146	THR	0	-0.029	-0.006	15.220	0.022	0.022	0.000	0.000	0.000	0.000
135	A	147	TYR	0	0.000	-0.004	18.003	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	148	SER	0	0.020	0.026	19.013	0.011	0.011	0.000	0.000	0.000	0.000
137	A	149	TYR	0	0.000	-0.040	20.526	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	150	TYR	0	0.032	0.016	21.646	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	151	LYS	1	0.964	0.992	21.042	-0.083	-0.083	0.000	0.000	0.000	0.000
140	A	152	GLY	0	-0.015	-0.011	24.035	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	153	GLU	-1	-0.926	-0.967	26.874	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	154	GLU	-1	-0.845	-0.884	20.263	0.021	0.021	0.000	0.000	0.000	0.000
143	A	155	VAL	0	0.009	-0.014	21.935	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	156	THR	0	-0.091	-0.051	17.410	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	157	PRO	0	0.043	0.038	18.800	0.022	0.022	0.000	0.000	0.000	0.000
146	A	158	ARG	1	0.742	0.870	16.896	-0.093	-0.093	0.000	0.000	0.000	0.000
147	A	159	PHE	0	0.038	0.001	14.691	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	160	VAL	0	-0.014	-0.017	15.608	0.055	0.055	0.000	0.000	0.000	0.000
149	A	161	TYR	0	0.035	0.003	11.973	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	162	ILE	0	-0.005	-0.010	16.394	0.044	0.044	0.000	0.000	0.000	0.000
151	A	163	SER	0	0.004	-0.010	15.397	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	164	ASP	-1	-0.766	-0.870	15.975	0.178	0.178	0.000	0.000	0.000	0.000
153	A	165	GLY	0	-0.053	-0.024	17.964	-0.018	-0.018	0.000	0.000	0.000	0.000
154	A	166	LEU	0	-0.030	-0.028	12.440	-0.048	-0.048	0.000	0.000	0.000	0.000
155	A	167	TYR	0	-0.145	-0.092	12.328	0.086	0.086	0.000	0.000	0.000	0.000
156	A	168	GLU	-1	-0.893	-0.951	9.172	0.778	0.778	0.000	0.000	0.000	0.000
157	A	169	GLU	-1	-0.863	-0.931	7.938	-0.778	-0.778	0.000	0.000	0.000	0.000
158	A	170	LYS	1	0.868	0.927	4.209	-2.217	-2.100	0.000	-0.037	-0.080	0.000
159	A	171	PHE	-1	-0.895	-0.932	2.992	-1.902	-0.556	0.077	-0.312	-1.111	-0.002

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