FMO DATABASE

FMODB ID: J2L59

Calculation Name: 5TLA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TLA

Chain ID: A

ChEMBL ID:

UniProt ID: Q64339

Base Structure: X-ray

Registration Date: 2023-09-26

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	151
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1342556.13545
FMO2-HF: Nuclear repulsion	1282885.574358
FMO2-HF: Total energy	-59670.561092
FMO2-MP2: Total energy	-59843.599914

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-21.054	-21.866	15.147	-5.863	-8.47	0.042

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.013

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	2	ALA	0	0.013	0.004	3.800	-0.932	0.340	-0.012	-0.477	-0.783	0.002
4	A	3	TRP	0	-0.046	-0.027	5.097	-0.049	-0.049	0.000	0.000	0.000	0.000
5	A	4	ASP	-1	-0.860	-0.930	8.410	0.479	0.479	0.000	0.000	0.000	0.000
6	A	5	LEU	0	-0.017	-0.005	11.278	0.020	0.020	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.932	0.988	12.940	-0.302	-0.302	0.000	0.000	0.000	0.000
8	A	7	VAL	0	0.010	-0.011	16.384	0.018	0.018	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.927	0.954	18.616	-0.217	-0.217	0.000	0.000	0.000	0.000
10	A	9	MET	0	0.016	0.039	22.250	0.004	0.004	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.007	-0.010	24.570	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.047	0.022	27.579	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	12	GLY	0	-0.061	-0.027	28.261	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	13	ASN	0	-0.008	-0.018	26.311	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	14	ASP	-1	-0.925	-0.974	21.736	0.221	0.221	0.000	0.000	0.000	0.000
16	A	15	PHE	0	0.008	0.006	18.273	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	16	LEU	0	0.001	-0.009	15.683	0.017	0.017	0.000	0.000	0.000	0.000
18	A	17	VAL	0	-0.022	-0.018	13.107	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	18	SER	0	0.022	0.026	10.032	0.061	0.061	0.000	0.000	0.000	0.000
20	A	19	VAL	0	0.029	-0.001	7.840	0.042	0.042	0.000	0.000	0.000	0.000
21	A	20	THR	0	0.057	0.019	3.017	-0.723	-0.166	0.128	-0.153	-0.532	0.000
22	A	21	ASN	0	0.028	0.004	2.540	-3.159	-0.933	1.031	-0.914	-2.342	0.004
23	A	22	SER	0	-0.051	-0.048	1.891	-13.103	-18.218	13.992	-4.232	-4.644	0.035
24	A	23	MET	0	0.018	0.042	4.276	-1.851	-1.603	0.008	-0.087	-0.169	0.001
25	A	24	THR	0	0.008	0.000	7.633	-0.471	-0.471	0.000	0.000	0.000	0.000
26	A	25	VAL	0	0.064	0.026	10.829	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	26	SER	0	-0.012	-0.015	14.017	-0.076	-0.076	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.898	-0.955	9.714	1.431	1.431	0.000	0.000	0.000	0.000
29	A	28	LEU	0	0.054	0.035	12.155	-0.074	-0.074	0.000	0.000	0.000	0.000
30	A	29	LYS	1	0.888	0.941	13.476	-0.455	-0.455	0.000	0.000	0.000	0.000
31	A	30	LYS	1	0.955	0.989	15.526	-0.532	-0.532	0.000	0.000	0.000	0.000
32	A	31	GLN	0	0.028	0.012	12.237	-0.103	-0.103	0.000	0.000	0.000	0.000
33	A	32	ILE	0	-0.045	-0.020	15.698	-0.056	-0.056	0.000	0.000	0.000	0.000
34	A	33	ALA	0	-0.007	0.000	18.197	-0.041	-0.041	0.000	0.000	0.000	0.000
35	A	34	GLN	0	-0.038	-0.010	16.996	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	35	LYS	1	0.873	0.949	18.067	-0.304	-0.304	0.000	0.000	0.000	0.000
37	A	36	ILE	0	-0.047	-0.026	20.274	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	37	GLY	0	0.051	0.034	22.945	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	38	VAL	0	-0.066	-0.017	22.989	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	39	PRO	0	0.096	0.043	23.223	0.031	0.031	0.000	0.000	0.000	0.000
41	A	40	ALA	0	0.034	-0.001	20.791	0.008	0.008	0.000	0.000	0.000	0.000
42	A	41	PHE	0	-0.035	-0.017	22.256	0.007	0.007	0.000	0.000	0.000	0.000
43	A	42	GLN	0	0.030	0.018	25.167	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	43	GLN	0	-0.048	-0.023	19.666	0.021	0.021	0.000	0.000	0.000	0.000
45	A	44	ARG	1	0.964	0.978	22.754	-0.163	-0.163	0.000	0.000	0.000	0.000
46	A	45	LEU	0	0.007	0.003	16.819	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	46	ALA	0	0.027	0.007	20.717	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	47	HIS	0	0.014	0.007	16.054	0.035	0.035	0.000	0.000	0.000	0.000
49	A	48	GLN	0	0.034	0.010	19.549	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	49	THR	0	-0.057	-0.028	22.521	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	50	ALA	0	0.028	0.035	20.165	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	51	VAL	0	0.008	-0.004	21.339	0.029	0.029	0.000	0.000	0.000	0.000
53	A	52	LEU	0	-0.025	-0.002	15.494	0.005	0.005	0.000	0.000	0.000	0.000
54	A	53	GLN	0	0.025	0.009	17.122	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.842	-0.924	15.977	0.426	0.426	0.000	0.000	0.000	0.000
56	A	55	GLY	0	-0.022	0.001	13.436	-0.054	-0.054	0.000	0.000	0.000	0.000
57	A	56	LEU	0	0.037	0.006	12.059	-0.083	-0.083	0.000	0.000	0.000	0.000
58	A	57	THR	0	-0.003	0.018	5.558	0.251	0.251	0.000	0.000	0.000	0.000
59	A	58	LEU	0	0.039	0.069	7.638	-0.378	-0.378	0.000	0.000	0.000	0.000
60	A	59	SER	0	0.026	0.002	5.288	-0.217	-0.217	0.000	0.000	0.000	0.000
61	A	60	SER	0	-0.103	-0.093	7.965	-0.391	-0.391	0.000	0.000	0.000	0.000
62	A	61	LEU	0	0.006	0.002	10.265	-0.120	-0.120	0.000	0.000	0.000	0.000
63	A	62	GLY	0	-0.012	0.001	11.278	-0.077	-0.077	0.000	0.000	0.000	0.000
64	A	63	LEU	0	-0.060	-0.008	10.395	-0.066	-0.066	0.000	0.000	0.000	0.000
65	A	64	GLY	0	0.059	0.019	10.422	0.159	0.159	0.000	0.000	0.000	0.000
66	A	65	PRO	0	0.014	0.000	9.685	-0.058	-0.058	0.000	0.000	0.000	0.000
67	A	66	SER	0	-0.033	-0.026	12.382	-0.067	-0.067	0.000	0.000	0.000	0.000
68	A	67	SER	0	-0.022	0.009	14.490	-0.068	-0.068	0.000	0.000	0.000	0.000
69	A	68	THR	0	-0.042	-0.018	15.698	0.024	0.024	0.000	0.000	0.000	0.000
70	A	69	VAL	0	0.011	0.011	15.464	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	70	MET	0	-0.027	-0.012	18.457	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	71	LEU	0	0.007	0.002	20.924	0.016	0.016	0.000	0.000	0.000	0.000
73	A	72	VAL	0	-0.009	-0.015	22.534	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	73	VAL	0	0.028	0.018	25.582	0.011	0.011	0.000	0.000	0.000	0.000
75	A	74	GLN	0	-0.069	-0.038	27.443	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	75	ASN	0	0.009	-0.006	29.547	0.005	0.005	0.000	0.000	0.000	0.000
77	A	76	SER	0	0.008	0.002	32.778	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	77	SER	0	-0.028	-0.011	30.303	0.004	0.004	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.893	-0.958	31.675	0.087	0.087	0.000	0.000	0.000	0.000
80	A	79	PRO	0	-0.031	0.008	31.879	0.009	0.009	0.000	0.000	0.000	0.000
81	A	80	LEU	0	-0.029	-0.014	28.339	0.004	0.004	0.000	0.000	0.000	0.000
82	A	81	SER	0	-0.008	-0.020	31.342	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	82	ILE	0	-0.020	-0.001	30.290	0.008	0.008	0.000	0.000	0.000	0.000
84	A	83	LEU	0	0.001	-0.015	31.409	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	84	VAL	0	0.005	0.017	33.327	0.006	0.006	0.000	0.000	0.000	0.000
86	A	85	ARG	1	0.890	0.970	33.119	-0.047	-0.047	0.000	0.000	0.000	0.000
87	A	86	ASN	0	-0.012	-0.029	36.932	0.004	0.004	0.000	0.000	0.000	0.000
88	A	87	GLU	-1	-0.829	-0.926	39.242	0.036	0.036	0.000	0.000	0.000	0.000
89	A	88	ARG	1	0.915	0.958	41.374	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	89	GLY	0	-0.035	-0.020	37.921	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	90	HIS	0	-0.037	-0.030	37.517	0.002	0.002	0.000	0.000	0.000	0.000
92	A	91	SER	0	0.014	0.009	35.015	0.005	0.005	0.000	0.000	0.000	0.000
93	A	92	ASN	0	-0.029	0.001	37.075	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	93	ILE	0	0.058	0.028	34.968	0.005	0.005	0.000	0.000	0.000	0.000
95	A	94	TYR	0	0.022	0.007	35.911	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.884	-0.928	35.340	0.072	0.072	0.000	0.000	0.000	0.000
97	A	96	VAL	0	-0.062	-0.041	33.124	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	97	PHE	0	0.060	0.027	33.867	0.003	0.003	0.000	0.000	0.000	0.000
99	A	98	LEU	0	0.012	0.000	27.602	0.000	0.000	0.000	0.000	0.000	0.000
100	A	99	THR	0	-0.017	-0.009	31.806	0.003	0.003	0.000	0.000	0.000	0.000
101	A	100	GLN	0	0.013	0.015	33.994	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	101	THR	0	0.069	0.028	35.383	0.005	0.005	0.000	0.000	0.000	0.000
103	A	102	VAL	0	0.045	0.046	34.887	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.804	-0.880	37.528	0.060	0.060	0.000	0.000	0.000	0.000
105	A	104	THR	0	-0.075	-0.067	39.236	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	105	LEU	0	-0.010	-0.001	35.864	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	106	LYS	1	0.892	0.949	39.874	-0.066	-0.066	0.000	0.000	0.000	0.000
108	A	107	LYS	1	0.955	0.958	42.135	-0.065	-0.065	0.000	0.000	0.000	0.000
109	A	108	LYS	1	0.889	0.954	39.300	-0.075	-0.075	0.000	0.000	0.000	0.000
110	A	109	VAL	0	-0.021	-0.014	41.084	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	110	SER	0	-0.048	-0.006	43.348	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	111	GLN	0	-0.026	-0.021	46.521	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	112	ARG	1	0.822	0.918	40.538	-0.047	-0.047	0.000	0.000	0.000	0.000
114	A	113	GLU	-1	-0.856	-0.931	42.964	0.040	0.040	0.000	0.000	0.000	0.000
115	A	114	GLN	0	-0.055	-0.008	47.477	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	115	VAL	0	-0.037	-0.012	45.586	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	116	HIS	0	0.100	0.038	48.065	0.002	0.002	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.863	-0.946	45.826	0.049	0.049	0.000	0.000	0.000	0.000
119	A	118	ASP	-1	-0.961	-0.981	45.521	0.047	0.047	0.000	0.000	0.000	0.000
120	A	119	GLN	0	-0.023	-0.012	47.329	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	120	PHE	0	-0.043	-0.010	41.496	0.000	0.000	0.000	0.000	0.000	0.000
122	A	121	TRP	0	0.008	-0.005	36.009	0.004	0.004	0.000	0.000	0.000	0.000
123	A	122	LEU	0	0.028	0.010	36.143	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	123	SER	0	-0.031	-0.010	33.162	0.001	0.001	0.000	0.000	0.000	0.000
125	A	124	PHE	0	0.031	-0.001	25.439	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.907	-0.951	23.556	0.186	0.186	0.000	0.000	0.000	0.000
127	A	126	GLY	0	-0.036	-0.009	27.566	0.002	0.002	0.000	0.000	0.000	0.000
128	A	127	ARG	1	0.942	0.981	27.306	-0.155	-0.155	0.000	0.000	0.000	0.000
129	A	128	PRO	0	-0.023	-0.015	30.229	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	129	MET	0	-0.045	-0.035	32.270	0.004	0.004	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.905	-0.961	34.051	0.086	0.086	0.000	0.000	0.000	0.000
132	A	131	ASP	-1	-0.879	-0.952	36.061	0.073	0.073	0.000	0.000	0.000	0.000
133	A	132	LYS	1	0.923	0.939	38.340	-0.076	-0.076	0.000	0.000	0.000	0.000
134	A	133	GLU	-1	-0.913	-0.935	31.731	0.136	0.136	0.000	0.000	0.000	0.000
135	A	134	LEU	0	0.002	-0.005	31.878	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	135	LEU	0	0.025	0.001	31.653	0.007	0.007	0.000	0.000	0.000	0.000
137	A	136	GLY	0	0.009	-0.004	28.469	0.008	0.008	0.000	0.000	0.000	0.000
138	A	137	GLU	-1	-0.942	-0.964	26.131	0.220	0.220	0.000	0.000	0.000	0.000
139	A	138	TYR	0	-0.051	-0.015	26.896	0.004	0.004	0.000	0.000	0.000	0.000
140	A	139	GLY	0	-0.023	-0.003	23.879	0.007	0.007	0.000	0.000	0.000	0.000
141	A	140	LEU	0	0.009	-0.007	24.566	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	141	LYS	1	0.878	0.924	20.164	-0.279	-0.279	0.000	0.000	0.000	0.000
143	A	142	PRO	0	0.038	-0.006	24.465	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	143	GLN	0	-0.002	0.016	26.303	0.002	0.002	0.000	0.000	0.000	0.000
145	A	144	CYS	0	-0.041	0.017	26.450	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	145	THR	0	0.010	-0.013	27.855	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	146	VAL	0	0.016	0.003	30.078	0.006	0.006	0.000	0.000	0.000	0.000
148	A	147	ILE	0	-0.016	-0.015	32.603	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	148	LYS	1	0.943	0.981	34.763	-0.039	-0.039	0.000	0.000	0.000	0.000
150	A	149	HIS	1	0.819	0.916	35.043	-0.067	-0.067	0.000	0.000	0.000	0.000
151	A	150	LEU	0	0.068	0.042	40.204	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)