FMO DATABASE

FMODB ID: K38R3

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	OptHSide
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	-1646041.828625
FMO2-HF: Nuclear repulsion	1581265.119358
FMO2-HF: Total energy	-64776.709267
FMO2-MP2: Total energy	-64964.851186

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.
-10.429	-9.149	15.908	-5.133	-12.054	-0.021

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 : -0.066 / q_NPA : -0.014

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	0.027	0.012	3.087	-2.511	1.103	0.252	-1.610	-2.256	-0.008
4	A	4	TYR	0	-0.082	-0.071	4.989	0.157	0.242	-0.001	-0.006	-0.077	0.000
5	A	5	LYS	1	0.886	0.935	8.698	0.627	0.627	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.728	-0.851	11.433	0.062	0.062	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.071	-0.048	15.095	-0.030	-0.030	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.078	-0.051	17.216	0.005	0.005	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.013	-0.023	17.356	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.045	-0.005	14.570	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.757	-0.824	13.246	-0.290	-0.290	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.892	-0.959	7.577	-1.384	-1.384	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.007	-0.012	10.125	0.032	0.032	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.021	0.010	8.618	0.190	0.190	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.047	0.016	3.159	-0.710	0.012	0.205	-0.281	-0.646	0.000
16	A	16	ASP	-1	-0.790	-0.888	2.875	2.884	2.389	3.409	-0.509	-2.405	-0.001
17	A	17	SER	0	-0.119	-0.076	2.401	-5.846	-9.520	11.702	-3.165	-4.863	-0.011
18	A	18	TYR	0	-0.028	-0.008	3.435	-0.600	-1.146	0.097	0.794	-0.345	0.001
19	A	19	ASN	0	0.002	0.003	6.816	0.233	0.233	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.018	0.017	8.671	-0.127	-0.127	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.919	-0.947	11.347	0.135	0.135	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.824	-0.917	14.961	0.269	0.269	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.014	0.017	18.374	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.015	-0.017	19.798	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.057	-0.024	20.755	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.048	-0.018	22.003	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.074	0.025	21.724	0.011	0.011	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.889	-0.946	22.583	0.163	0.163	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.036	-0.019	22.407	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.867	0.934	13.238	-0.410	-0.410	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.930	-0.941	18.558	0.288	0.288	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.028	-0.014	20.050	0.008	0.008	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.001	0.004	17.739	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.017	0.015	11.226	0.032	0.032	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.706	-0.815	15.173	0.090	0.090	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.013	0.008	9.968	0.054	0.054	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.837	0.912	12.771	-0.057	-0.057	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.020	-0.017	12.592	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.024	-0.021	12.438	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.936	0.972	15.478	0.096	0.096	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.884	0.938	9.830	0.443	0.443	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.052	-0.035	16.408	0.026	0.026	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.834	0.906	18.054	0.199	0.199	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.046	0.045	16.493	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.070	-0.018	17.117	0.012	0.012	0.000	0.000	0.000	0.000
46	A	60	GLY	0	0.051	0.028	29.347	0.000	0.000	0.000	0.000	0.000	0.000
47	A	61	MET	0	-0.069	-0.058	30.407	0.000	0.000	0.000	0.000	0.000	0.000
48	A	62	GLY	0	0.021	0.022	27.918	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	63	ALA	0	0.006	-0.003	27.387	0.012	0.012	0.000	0.000	0.000	0.000
50	A	64	ASP	-1	-0.899	-0.935	26.984	-0.157	-0.157	0.000	0.000	0.000	0.000
51	A	65	VAL	0	-0.070	-0.048	23.409	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	66	GLU	-1	-0.858	-0.931	21.808	-0.209	-0.209	0.000	0.000	0.000	0.000
53	A	67	GLN	0	-0.001	-0.001	21.178	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	68	VAL	0	0.038	0.031	16.857	0.011	0.011	0.000	0.000	0.000	0.000
55	A	69	ILE	0	0.013	0.000	15.941	0.002	0.002	0.000	0.000	0.000	0.000
56	A	70	ASP	-1	-0.787	-0.920	11.562	-0.135	-0.135	0.000	0.000	0.000	0.000
57	A	71	ILE	0	0.027	0.012	10.831	-0.058	-0.058	0.000	0.000	0.000	0.000
58	A	72	VAL	0	-0.013	0.000	12.569	-0.036	-0.036	0.000	0.000	0.000	0.000
59	A	73	ASP	-1	-0.807	-0.900	14.130	-0.418	-0.418	0.000	0.000	0.000	0.000
60	A	74	SER	0	-0.084	-0.046	8.360	-0.072	-0.072	0.000	0.000	0.000	0.000
61	A	75	PHE	0	-0.063	-0.034	6.457	-0.053	-0.053	0.000	0.000	0.000	0.000
62	A	76	GLN	0	-0.039	0.003	11.469	-0.042	-0.042	0.000	0.000	0.000	0.000
63	A	77	LEU	0	-0.040	-0.008	13.545	0.031	0.031	0.000	0.000	0.000	0.000
64	A	78	THR	0	-0.005	-0.003	16.732	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	79	SER	0	-0.004	0.002	20.541	0.012	0.012	0.000	0.000	0.000	0.000
66	A	80	THR	0	-0.028	-0.020	22.749	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	81	SER	0	-0.001	0.005	25.574	0.008	0.008	0.000	0.000	0.000	0.000
68	A	82	LEU	0	0.002	-0.008	28.604	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	83	SER	0	-0.020	-0.037	30.894	0.006	0.006	0.000	0.000	0.000	0.000
70	A	84	LYS	1	0.904	0.963	32.671	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	85	LYS	1	0.931	0.971	33.561	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	86	GLU	-1	-0.792	-0.867	32.592	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	87	TYR	0	0.080	0.036	25.300	0.003	0.003	0.000	0.000	0.000	0.000
74	A	88	SER	0	-0.087	-0.061	30.255	0.005	0.005	0.000	0.000	0.000	0.000
75	A	89	VAL	0	-0.064	-0.040	32.394	0.004	0.004	0.000	0.000	0.000	0.000
76	A	90	TYR	0	-0.011	-0.018	23.043	0.009	0.009	0.000	0.000	0.000	0.000
77	A	91	ILE	0	0.035	0.015	25.184	0.003	0.003	0.000	0.000	0.000	0.000
78	A	92	LYS	1	0.855	0.939	28.402	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	93	ASN	0	0.018	-0.007	29.949	0.007	0.007	0.000	0.000	0.000	0.000
80	A	94	TYR	0	0.056	0.046	19.707	0.013	0.013	0.000	0.000	0.000	0.000
81	A	95	MET	0	0.000	-0.003	25.676	0.010	0.010	0.000	0.000	0.000	0.000
82	A	96	GLN	0	-0.035	-0.019	27.146	0.003	0.003	0.000	0.000	0.000	0.000
83	A	97	LYS	1	0.827	0.917	23.971	0.016	0.016	0.000	0.000	0.000	0.000
84	A	98	ILE	0	0.011	0.027	20.912	0.001	0.001	0.000	0.000	0.000	0.000
85	A	99	LEU	0	-0.034	-0.019	24.408	0.010	0.010	0.000	0.000	0.000	0.000
86	A	100	LYS	1	1.004	1.006	27.176	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	101	TYR	0	0.015	-0.003	18.273	0.014	0.014	0.000	0.000	0.000	0.000
88	A	102	LEU	0	-0.028	-0.023	21.362	0.008	0.008	0.000	0.000	0.000	0.000
89	A	103	GLU	-1	-0.947	-0.979	24.555	0.084	0.084	0.000	0.000	0.000	0.000
90	A	104	GLU	-1	-0.995	-0.987	26.240	0.066	0.066	0.000	0.000	0.000	0.000
91	A	105	LYS	1	0.879	0.934	21.451	-0.053	-0.053	0.000	0.000	0.000	0.000
92	A	106	LYS	1	0.888	0.959	16.811	-0.189	-0.189	0.000	0.000	0.000	0.000
93	A	107	PRO	0	0.076	0.024	23.327	0.004	0.004	0.000	0.000	0.000	0.000
94	A	108	ASP	-1	-0.939	-0.960	22.610	0.228	0.228	0.000	0.000	0.000	0.000
95	A	109	ARG	1	0.766	0.828	20.580	-0.248	-0.248	0.000	0.000	0.000	0.000
96	A	110	VAL	0	-0.031	-0.001	24.446	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	111	ASP	-1	-0.885	-0.941	27.374	0.111	0.111	0.000	0.000	0.000	0.000
98	A	112	VAL	0	0.002	0.002	24.052	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	113	PHE	0	0.051	0.037	22.445	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	114	LYS	1	0.971	0.991	25.799	-0.089	-0.089	0.000	0.000	0.000	0.000
101	A	115	THR	0	-0.068	-0.042	29.406	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	116	LYS	1	0.860	0.897	25.085	-0.166	-0.166	0.000	0.000	0.000	0.000
103	A	117	ALA	0	0.023	0.028	26.019	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	118	GLN	0	-0.050	-0.035	26.994	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	119	PRO	0	-0.024	-0.015	28.613	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	120	LEU	0	0.061	0.049	22.035	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	121	ILE	0	0.034	0.000	25.217	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	122	LYS	1	0.942	0.976	27.978	-0.063	-0.063	0.000	0.000	0.000	0.000
109	A	123	HIS	0	-0.002	0.018	25.901	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	124	ILE	0	0.032	0.028	23.547	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	125	LEU	0	-0.053	-0.037	27.703	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	126	THR	0	-0.089	-0.071	31.179	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	127	ASN	0	-0.044	-0.020	29.064	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	128	PHE	0	-0.025	-0.017	29.208	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	129	ASP	-1	-0.877	-0.963	29.422	0.002	0.002	0.000	0.000	0.000	0.000
116	A	130	ASP	-1	-0.901	-0.925	27.897	0.012	0.012	0.000	0.000	0.000	0.000
117	A	131	PHE	0	-0.110	-0.053	23.138	0.005	0.005	0.000	0.000	0.000	0.000
118	A	132	GLU	-1	-0.865	-0.895	22.980	-0.057	-0.057	0.000	0.000	0.000	0.000
119	A	133	PHE	0	-0.036	-0.042	22.323	0.014	0.014	0.000	0.000	0.000	0.000
120	A	134	TYR	0	-0.055	-0.052	18.418	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	135	MET	0	-0.016	0.015	19.445	0.016	0.016	0.000	0.000	0.000	0.000
122	A	136	GLY	0	0.063	0.024	16.233	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	137	GLU	-1	-0.853	-0.925	15.426	-0.388	-0.388	0.000	0.000	0.000	0.000
124	A	138	SER	0	-0.039	-0.054	17.307	0.016	0.016	0.000	0.000	0.000	0.000
125	A	139	LEU	0	-0.107	-0.046	19.930	0.024	0.024	0.000	0.000	0.000	0.000
126	A	140	ASP	-1	-0.818	-0.914	21.325	-0.051	-0.051	0.000	0.000	0.000	0.000
127	A	141	MET	0	-0.066	-0.048	22.862	0.009	0.009	0.000	0.000	0.000	0.000
128	A	142	ASP	-1	-0.893	-0.928	25.021	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	143	ALA	0	-0.043	-0.012	19.937	0.014	0.014	0.000	0.000	0.000	0.000
130	A	144	GLY	0	-0.025	-0.012	19.045	0.011	0.011	0.000	0.000	0.000	0.000
131	A	145	LEU	0	-0.034	-0.002	19.516	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	146	THR	0	-0.031	-0.007	15.353	0.026	0.026	0.000	0.000	0.000	0.000
133	A	147	TYR	0	-0.001	-0.001	18.153	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	148	SER	0	0.015	0.026	18.802	0.021	0.021	0.000	0.000	0.000	0.000
135	A	149	TYR	0	0.013	-0.031	20.211	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	150	TYR	0	0.021	0.012	21.560	0.001	0.001	0.000	0.000	0.000	0.000
137	A	151	LYS	1	0.889	0.954	19.970	-0.100	-0.100	0.000	0.000	0.000	0.000
138	A	152	GLY	0	-0.005	-0.006	23.974	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	153	GLU	-1	-0.927	-0.968	26.861	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	154	GLU	-1	-0.864	-0.887	20.241	0.033	0.033	0.000	0.000	0.000	0.000
141	A	155	VAL	0	0.010	-0.012	21.968	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	156	THR	0	-0.093	-0.054	17.382	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	157	PRO	0	0.046	0.041	18.811	0.012	0.012	0.000	0.000	0.000	0.000
144	A	158	ARG	1	0.723	0.847	16.809	-0.092	-0.092	0.000	0.000	0.000	0.000
145	A	159	PHE	0	0.038	0.002	14.501	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	160	VAL	0	-0.023	-0.023	15.466	0.049	0.049	0.000	0.000	0.000	0.000
147	A	161	TYR	0	0.022	-0.014	12.105	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	162	ILE	0	0.011	-0.001	16.374	0.025	0.025	0.000	0.000	0.000	0.000
149	A	163	SER	0	0.046	0.006	15.608	-0.028	-0.028	0.000	0.000	0.000	0.000
150	A	164	ASP	-1	-0.784	-0.866	16.218	0.221	0.221	0.000	0.000	0.000	0.000
151	A	165	GLY	0	-0.033	-0.018	18.203	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	166	LEU	0	-0.042	-0.025	12.238	-0.031	-0.031	0.000	0.000	0.000	0.000
153	A	167	TYR	0	-0.128	-0.082	12.589	0.051	0.051	0.000	0.000	0.000	0.000
154	A	168	GLU	-1	-0.837	-0.916	9.229	0.914	0.914	0.000	0.000	0.000	0.000
155	A	169	GLU	-1	-0.854	-0.910	8.050	-0.545	-0.545	0.000	0.000	0.000	0.000
156	A	170	LYS	1	0.912	0.953	4.242	-2.358	-2.219	-0.001	-0.046	-0.092	0.000
157	A	171	PHE	0	0.042	0.028	2.617	-0.508	0.927	0.245	-0.310	-1.370	-0.002

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