FMO DATABASE

FMODB ID: 436NN

Calculation Name: 1TXJ-A-Xray372

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: 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	157
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1647274.808572
FMO2-HF: Nuclear repulsion	1582497.514933
FMO2-HF: Total energy	-64777.293639
FMO2-MP2: Total energy	-64965.386485

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.
-11.817	-10.101	16.233	-7.188	-10.76	-0.019

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 : -0.046 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	VAL	0	0.003	-0.006	3.061	-3.133	0.761	0.381	-1.863	-2.413	-0.013
4	A	4	TYR	0	-0.043	-0.048	5.015	0.217	0.298	-0.001	-0.005	-0.074	0.000
5	A	5	LYS	1	0.861	0.930	8.726	0.837	0.837	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.710	-0.857	11.620	0.024	0.024	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.069	-0.040	15.349	-0.040	-0.040	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.077	-0.043	17.578	0.010	0.010	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.003	-0.031	17.196	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.047	0.001	14.428	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.755	-0.823	13.102	-0.372	-0.372	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.874	-0.957	7.493	-1.651	-1.651	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.007	0.001	10.038	0.037	0.037	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.021	0.016	8.529	0.245	0.245	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.048	-0.002	3.057	-1.851	-1.004	0.307	-0.412	-0.741	0.001
16	A	16	ASP	-1	-0.802	-0.888	3.336	2.224	3.139	0.657	-0.397	-1.175	-0.002
17	A	17	SER	0	-0.087	-0.065	2.284	-4.279	-9.668	14.502	-4.539	-4.573	-0.005
18	A	18	TYR	0	-0.032	-0.005	3.710	-1.176	-1.372	0.082	0.408	-0.295	0.001
19	A	19	ASN	0	-0.024	-0.013	7.345	0.173	0.173	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.057	0.036	9.075	-0.241	-0.241	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.877	-0.931	11.677	0.239	0.239	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.816	-0.906	15.285	0.326	0.326	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.022	0.012	18.565	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.025	-0.023	20.000	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.049	-0.017	21.449	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.049	-0.019	22.648	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.073	0.028	21.842	0.009	0.009	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.887	-0.947	22.767	0.177	0.177	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.031	-0.021	22.745	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.849	0.912	13.548	-0.502	-0.502	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.909	-0.938	18.656	0.296	0.296	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.035	-0.007	20.261	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.021	-0.008	18.030	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.007	0.007	11.412	0.041	0.041	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.712	-0.802	15.630	0.129	0.129	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.014	0.010	10.151	0.088	0.088	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.816	0.911	13.443	-0.144	-0.144	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.013	-0.008	12.973	0.020	0.020	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.036	-0.034	12.664	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.919	0.955	15.951	0.061	0.061	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.868	0.933	9.831	0.418	0.418	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.030	-0.030	16.694	0.026	0.026	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.807	0.895	18.185	0.189	0.189	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.044	0.050	16.451	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.089	-0.040	16.893	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	60	GLY	0	0.050	0.024	29.628	0.002	0.002	0.000	0.000	0.000	0.000
47	A	61	MET	0	-0.064	-0.051	30.561	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	62	GLY	0	0.039	0.034	27.414	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	63	ALA	0	0.006	-0.013	27.203	0.013	0.013	0.000	0.000	0.000	0.000
50	A	64	ASP	-1	-0.917	-0.945	26.550	-0.156	-0.156	0.000	0.000	0.000	0.000
51	A	65	VAL	0	-0.045	-0.032	23.916	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	66	GLU	-1	-0.829	-0.905	20.903	-0.226	-0.226	0.000	0.000	0.000	0.000
53	A	67	GLN	0	-0.003	0.000	21.347	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	68	VAL	0	0.036	0.027	16.859	0.010	0.010	0.000	0.000	0.000	0.000
55	A	69	ILE	0	0.016	0.003	16.181	0.003	0.003	0.000	0.000	0.000	0.000
56	A	70	ASP	-1	-0.786	-0.896	11.998	-0.039	-0.039	0.000	0.000	0.000	0.000
57	A	71	ILE	0	0.031	0.008	11.035	-0.073	-0.073	0.000	0.000	0.000	0.000
58	A	72	VAL	0	-0.016	-0.005	12.485	-0.049	-0.049	0.000	0.000	0.000	0.000
59	A	73	ASP	-1	-0.801	-0.898	13.944	-0.449	-0.449	0.000	0.000	0.000	0.000
60	A	74	SER	0	-0.100	-0.048	8.126	-0.058	-0.058	0.000	0.000	0.000	0.000
61	A	75	PHE	0	-0.030	-0.007	6.476	-0.121	-0.121	0.000	0.000	0.000	0.000
62	A	76	GLN	0	-0.041	-0.015	11.540	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	77	LEU	0	-0.028	0.005	13.532	0.038	0.038	0.000	0.000	0.000	0.000
64	A	78	THR	0	-0.005	0.000	16.578	0.008	0.008	0.000	0.000	0.000	0.000
65	A	79	SER	0	-0.004	-0.005	20.378	0.012	0.012	0.000	0.000	0.000	0.000
66	A	80	THR	0	-0.030	-0.023	22.642	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	81	SER	0	-0.021	-0.011	25.497	0.009	0.009	0.000	0.000	0.000	0.000
68	A	82	LEU	0	0.012	0.012	28.608	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	83	SER	0	-0.020	-0.051	30.812	0.007	0.007	0.000	0.000	0.000	0.000
70	A	84	LYS	1	0.852	0.926	32.777	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	85	LYS	1	0.886	0.945	33.822	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	86	GLU	-1	-0.796	-0.854	32.891	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	87	TYR	0	0.072	0.027	25.420	0.002	0.002	0.000	0.000	0.000	0.000
74	A	88	SER	0	-0.041	-0.040	30.386	0.004	0.004	0.000	0.000	0.000	0.000
75	A	89	VAL	0	-0.058	-0.030	32.863	0.004	0.004	0.000	0.000	0.000	0.000
76	A	90	TYR	0	-0.001	-0.009	23.067	0.010	0.010	0.000	0.000	0.000	0.000
77	A	91	ILE	0	0.024	0.019	25.138	0.001	0.001	0.000	0.000	0.000	0.000
78	A	92	LYS	1	0.847	0.939	28.295	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	93	ASN	0	0.002	-0.015	29.767	0.008	0.008	0.000	0.000	0.000	0.000
80	A	94	TYR	0	0.050	0.033	19.493	0.014	0.014	0.000	0.000	0.000	0.000
81	A	95	MET	0	-0.002	-0.003	25.682	0.010	0.010	0.000	0.000	0.000	0.000
82	A	96	GLN	0	-0.004	-0.007	27.305	0.001	0.001	0.000	0.000	0.000	0.000
83	A	97	LYS	1	0.767	0.876	24.080	0.051	0.051	0.000	0.000	0.000	0.000
84	A	98	ILE	0	0.006	0.022	20.887	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	99	LEU	0	-0.047	-0.022	24.487	0.008	0.008	0.000	0.000	0.000	0.000
86	A	100	LYS	1	1.040	1.024	27.313	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	101	TYR	0	0.018	0.005	18.314	0.010	0.010	0.000	0.000	0.000	0.000
88	A	102	LEU	0	-0.042	-0.020	21.571	0.007	0.007	0.000	0.000	0.000	0.000
89	A	103	GLU	-1	-0.945	-0.990	24.625	0.062	0.062	0.000	0.000	0.000	0.000
90	A	104	GLU	-1	-1.003	-0.992	26.143	0.030	0.030	0.000	0.000	0.000	0.000
91	A	105	LYS	1	0.872	0.931	21.722	0.001	0.001	0.000	0.000	0.000	0.000
92	A	106	LYS	1	0.815	0.923	16.950	-0.142	-0.142	0.000	0.000	0.000	0.000
93	A	107	PRO	0	0.060	0.024	23.125	0.005	0.005	0.000	0.000	0.000	0.000
94	A	108	ASP	-1	-0.922	-0.969	22.710	0.205	0.205	0.000	0.000	0.000	0.000
95	A	109	ARG	1	0.772	0.833	20.824	-0.239	-0.239	0.000	0.000	0.000	0.000
96	A	110	VAL	0	-0.002	0.020	24.392	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	111	ASP	-1	-0.831	-0.922	27.372	0.095	0.095	0.000	0.000	0.000	0.000
98	A	112	VAL	0	-0.004	0.014	24.299	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	113	PHE	0	0.048	0.025	22.885	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	114	LYS	1	0.874	0.931	25.758	-0.093	-0.093	0.000	0.000	0.000	0.000
101	A	115	THR	0	-0.065	-0.032	29.360	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	116	LYS	1	0.861	0.909	25.136	-0.181	-0.181	0.000	0.000	0.000	0.000
103	A	117	ALA	0	0.038	0.026	26.105	0.000	0.000	0.000	0.000	0.000	0.000
104	A	118	GLN	0	-0.043	-0.020	27.072	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	119	PRO	0	-0.046	-0.026	28.848	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	120	LEU	0	0.052	0.041	22.415	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	121	ILE	0	0.038	0.005	25.117	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	122	LYS	1	0.948	0.980	28.249	-0.069	-0.069	0.000	0.000	0.000	0.000
109	A	123	HIS	0	-0.011	0.013	26.087	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	124	ILE	0	0.016	0.014	23.629	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	125	LEU	0	-0.038	-0.026	27.905	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	126	THR	0	-0.098	-0.069	31.404	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	127	ASN	0	-0.009	-0.013	29.163	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	128	PHE	0	-0.012	0.001	28.989	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	129	ASP	-1	-0.844	-0.935	29.511	0.008	0.008	0.000	0.000	0.000	0.000
116	A	130	ASP	-1	-0.924	-0.941	28.590	0.027	0.027	0.000	0.000	0.000	0.000
117	A	131	PHE	0	-0.112	-0.050	23.251	0.009	0.009	0.000	0.000	0.000	0.000
118	A	132	GLU	-1	-0.841	-0.881	23.073	-0.047	-0.047	0.000	0.000	0.000	0.000
119	A	133	PHE	0	-0.026	-0.032	22.445	0.016	0.016	0.000	0.000	0.000	0.000
120	A	134	TYR	0	-0.040	-0.047	18.350	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	135	MET	0	-0.024	0.003	19.473	0.020	0.020	0.000	0.000	0.000	0.000
122	A	136	GLY	0	0.054	0.026	15.955	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	137	GLU	-1	-0.867	-0.928	15.695	-0.448	-0.448	0.000	0.000	0.000	0.000
124	A	138	SER	0	-0.030	-0.054	17.438	0.022	0.022	0.000	0.000	0.000	0.000
125	A	139	LEU	0	-0.097	-0.044	19.911	0.029	0.029	0.000	0.000	0.000	0.000
126	A	140	ASP	-1	-0.844	-0.924	21.589	-0.072	-0.072	0.000	0.000	0.000	0.000
127	A	141	MET	0	-0.034	-0.031	22.967	0.008	0.008	0.000	0.000	0.000	0.000
128	A	142	ASP	-1	-0.892	-0.929	25.339	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	143	ALA	0	-0.007	0.014	20.017	0.011	0.011	0.000	0.000	0.000	0.000
130	A	144	GLY	0	-0.006	-0.002	18.824	0.015	0.015	0.000	0.000	0.000	0.000
131	A	145	LEU	0	-0.054	-0.014	18.711	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	146	THR	0	-0.034	-0.006	15.381	0.026	0.026	0.000	0.000	0.000	0.000
133	A	147	TYR	0	0.013	0.007	18.220	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	148	SER	0	0.011	0.009	18.946	0.026	0.026	0.000	0.000	0.000	0.000
135	A	149	TYR	0	0.009	-0.028	20.409	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	150	TYR	0	0.016	-0.009	21.808	0.009	0.009	0.000	0.000	0.000	0.000
137	A	151	LYS	1	0.857	0.925	20.406	-0.166	-0.166	0.000	0.000	0.000	0.000
138	A	152	GLY	0	-0.005	-0.004	24.230	0.001	0.001	0.000	0.000	0.000	0.000
139	A	153	GLU	-1	-0.932	-0.970	26.746	0.022	0.022	0.000	0.000	0.000	0.000
140	A	154	GLU	-1	-0.851	-0.878	20.288	0.101	0.101	0.000	0.000	0.000	0.000
141	A	155	VAL	0	-0.018	-0.016	22.630	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	156	THR	0	-0.093	-0.071	18.118	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	157	PRO	0	0.055	0.051	19.153	0.017	0.017	0.000	0.000	0.000	0.000
144	A	158	ARG	1	0.702	0.823	17.052	-0.158	-0.158	0.000	0.000	0.000	0.000
145	A	159	PHE	0	0.038	0.017	14.659	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	160	VAL	0	-0.028	-0.032	15.721	0.059	0.059	0.000	0.000	0.000	0.000
147	A	161	TYR	0	0.013	-0.014	12.088	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	162	ILE	0	0.022	0.001	16.620	0.030	0.030	0.000	0.000	0.000	0.000
149	A	163	SER	0	0.039	0.008	15.496	-0.034	-0.034	0.000	0.000	0.000	0.000
150	A	164	ASP	-1	-0.764	-0.861	16.266	0.196	0.196	0.000	0.000	0.000	0.000
151	A	165	GLY	0	-0.020	-0.016	18.588	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	166	LEU	0	-0.011	0.001	12.206	-0.032	-0.032	0.000	0.000	0.000	0.000
153	A	167	TYR	0	-0.090	-0.062	12.348	0.035	0.035	0.000	0.000	0.000	0.000
154	A	168	GLU	-1	-0.836	-0.922	9.154	0.905	0.905	0.000	0.000	0.000	0.000
155	A	169	GLU	-1	-0.866	-0.920	7.904	-0.865	-0.865	0.000	0.000	0.000	0.000
156	A	170	LYS	1	0.942	0.962	4.116	-1.919	-1.686	0.000	-0.068	-0.165	0.000
157	A	171	PHE	0	0.011	0.021	2.549	-0.260	1.071	0.305	-0.312	-1.324	-0.001

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