FMO DATABASE

FMODB ID: 3791L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1342722.281375
FMO2-HF: Nuclear repulsion	1283050.842757
FMO2-HF: Total energy	-59671.438618
FMO2-MP2: Total energy	-59844.416309

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.
-25.675	-27.444	19.537	-7.623	-10.146	0.051

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 : -0.006 / 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	2	ALA	0	0.012	0.003	3.800	-0.978	0.353	-0.012	-0.517	-0.803	0.002
4	A	3	TRP	0	-0.049	-0.034	5.084	-0.098	-0.098	0.000	0.000	0.000	0.000
5	A	4	ASP	-1	-0.830	-0.902	8.376	0.571	0.571	0.000	0.000	0.000	0.000
6	A	5	LEU	0	-0.014	-0.005	11.198	0.027	0.027	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.906	0.959	12.915	-0.358	-0.358	0.000	0.000	0.000	0.000
8	A	7	VAL	0	0.011	-0.004	16.304	0.025	0.025	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.845	0.903	18.597	-0.267	-0.267	0.000	0.000	0.000	0.000
10	A	9	MET	0	-0.007	0.023	22.231	0.011	0.011	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.010	-0.009	24.553	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.060	0.024	27.563	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	12	GLY	0	-0.023	-0.005	28.252	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	13	ASN	0	0.000	-0.014	26.248	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	14	ASP	-1	-0.838	-0.919	21.624	0.267	0.267	0.000	0.000	0.000	0.000
16	A	15	PHE	0	0.011	0.014	18.003	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	16	LEU	0	0.012	-0.002	15.662	0.020	0.020	0.000	0.000	0.000	0.000
18	A	17	VAL	0	-0.023	-0.022	13.324	-0.048	-0.048	0.000	0.000	0.000	0.000
19	A	18	SER	0	0.041	0.010	10.564	0.068	0.068	0.000	0.000	0.000	0.000
20	A	19	VAL	0	-0.021	-0.013	7.699	0.035	0.035	0.000	0.000	0.000	0.000
21	A	20	THR	0	0.052	0.015	2.932	-0.436	0.082	0.146	-0.140	-0.524	0.000
22	A	21	ASN	0	0.050	0.029	2.566	-5.772	-2.624	2.413	-1.826	-3.735	0.014
23	A	22	SER	0	-0.032	-0.041	1.808	-13.622	-20.633	16.978	-5.042	-4.925	0.034
24	A	23	MET	0	0.000	0.033	4.227	-2.283	-2.038	0.012	-0.098	-0.159	0.001
25	A	24	THR	0	-0.023	-0.051	7.679	-0.415	-0.415	0.000	0.000	0.000	0.000
26	A	25	VAL	0	0.055	0.018	10.848	-0.034	-0.034	0.000	0.000	0.000	0.000
27	A	26	SER	0	-0.005	-0.011	13.965	-0.087	-0.087	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.859	-0.897	10.600	1.377	1.377	0.000	0.000	0.000	0.000
29	A	28	LEU	0	0.046	0.031	11.989	-0.090	-0.090	0.000	0.000	0.000	0.000
30	A	29	LYS	1	0.895	0.931	13.475	-0.542	-0.542	0.000	0.000	0.000	0.000
31	A	30	LYS	1	0.942	0.985	15.365	-0.603	-0.603	0.000	0.000	0.000	0.000
32	A	31	GLN	0	0.003	0.001	12.385	-0.092	-0.092	0.000	0.000	0.000	0.000
33	A	32	ILE	0	-0.024	-0.013	15.762	-0.061	-0.061	0.000	0.000	0.000	0.000
34	A	33	ALA	0	-0.006	0.000	18.186	-0.045	-0.045	0.000	0.000	0.000	0.000
35	A	34	GLN	0	-0.032	-0.007	16.946	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	35	LYS	1	0.864	0.946	17.602	-0.360	-0.360	0.000	0.000	0.000	0.000
37	A	36	ILE	0	-0.045	-0.028	20.259	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	37	GLY	0	0.052	0.037	22.934	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	38	VAL	0	-0.060	-0.017	23.045	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	39	PRO	0	0.104	0.051	23.218	0.035	0.035	0.000	0.000	0.000	0.000
41	A	40	ALA	0	0.016	-0.009	20.841	0.010	0.010	0.000	0.000	0.000	0.000
42	A	41	PHE	0	-0.044	-0.016	22.286	0.010	0.010	0.000	0.000	0.000	0.000
43	A	42	GLN	0	0.023	0.016	25.172	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	43	GLN	0	-0.044	-0.027	19.708	0.031	0.031	0.000	0.000	0.000	0.000
45	A	44	ARG	1	0.923	0.952	22.755	-0.199	-0.199	0.000	0.000	0.000	0.000
46	A	45	LEU	0	0.002	0.003	16.782	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	46	ALA	0	0.024	0.004	20.714	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	47	HIS	0	0.012	0.004	16.297	0.049	0.049	0.000	0.000	0.000	0.000
49	A	48	GLN	0	0.043	0.010	19.541	0.003	0.003	0.000	0.000	0.000	0.000
50	A	49	THR	0	-0.047	-0.020	22.511	-0.030	-0.030	0.000	0.000	0.000	0.000
51	A	50	ALA	0	0.029	0.037	19.764	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	51	VAL	0	0.008	-0.003	21.181	0.033	0.033	0.000	0.000	0.000	0.000
53	A	52	LEU	0	-0.025	-0.004	15.567	0.012	0.012	0.000	0.000	0.000	0.000
54	A	53	GLN	0	0.018	0.008	16.991	-0.058	-0.058	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.843	-0.918	15.971	0.514	0.514	0.000	0.000	0.000	0.000
56	A	55	GLY	0	-0.017	0.001	13.666	-0.061	-0.061	0.000	0.000	0.000	0.000
57	A	56	LEU	0	0.038	0.009	12.048	-0.087	-0.087	0.000	0.000	0.000	0.000
58	A	57	THR	0	-0.014	0.005	5.451	0.212	0.212	0.000	0.000	0.000	0.000
59	A	58	LEU	0	0.050	0.045	7.638	-0.402	-0.402	0.000	0.000	0.000	0.000
60	A	59	SER	0	-0.005	-0.020	4.942	-0.998	-0.998	0.000	0.000	0.000	0.000
61	A	60	SER	0	-0.116	-0.067	7.398	-0.546	-0.546	0.000	0.000	0.000	0.000
62	A	61	LEU	0	0.005	0.007	9.776	-0.156	-0.156	0.000	0.000	0.000	0.000
63	A	62	GLY	0	-0.007	0.003	10.677	-0.108	-0.108	0.000	0.000	0.000	0.000
64	A	63	LEU	0	-0.060	-0.008	10.544	-0.081	-0.081	0.000	0.000	0.000	0.000
65	A	64	GLY	0	0.064	0.019	10.408	0.213	0.213	0.000	0.000	0.000	0.000
66	A	65	PRO	0	0.017	0.003	9.636	-0.073	-0.073	0.000	0.000	0.000	0.000
67	A	66	SER	0	-0.043	-0.013	12.354	-0.088	-0.088	0.000	0.000	0.000	0.000
68	A	67	SER	0	-0.019	-0.008	14.343	-0.079	-0.079	0.000	0.000	0.000	0.000
69	A	68	THR	0	-0.052	-0.017	15.676	0.026	0.026	0.000	0.000	0.000	0.000
70	A	69	VAL	0	0.000	0.002	15.536	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	70	MET	0	-0.027	-0.005	18.443	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	71	LEU	0	-0.001	-0.004	20.857	0.021	0.021	0.000	0.000	0.000	0.000
73	A	72	VAL	0	-0.008	-0.014	22.523	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	73	VAL	0	0.034	0.019	25.577	0.013	0.013	0.000	0.000	0.000	0.000
75	A	74	GLN	0	-0.038	-0.016	27.437	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	75	ASN	0	0.006	-0.008	29.545	0.006	0.006	0.000	0.000	0.000	0.000
77	A	76	SER	0	0.034	0.016	32.775	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	77	SER	0	-0.044	-0.017	30.370	0.004	0.004	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.899	-0.957	31.637	0.115	0.115	0.000	0.000	0.000	0.000
80	A	79	PRO	0	-0.032	0.004	31.999	0.010	0.010	0.000	0.000	0.000	0.000
81	A	80	LEU	0	-0.017	-0.008	28.705	0.006	0.006	0.000	0.000	0.000	0.000
82	A	81	SER	0	-0.003	-0.017	31.573	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	82	ILE	0	-0.025	-0.002	30.496	0.010	0.010	0.000	0.000	0.000	0.000
84	A	83	LEU	0	0.007	-0.010	31.751	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	84	VAL	0	-0.003	0.013	33.774	0.006	0.006	0.000	0.000	0.000	0.000
86	A	85	ARG	1	0.894	0.977	33.911	-0.061	-0.061	0.000	0.000	0.000	0.000
87	A	86	ASN	0	-0.040	-0.033	37.445	0.005	0.005	0.000	0.000	0.000	0.000
88	A	87	GLU	-1	-0.803	-0.909	39.816	0.046	0.046	0.000	0.000	0.000	0.000
89	A	88	ARG	1	0.881	0.922	41.975	-0.038	-0.038	0.000	0.000	0.000	0.000
90	A	89	GLY	0	-0.042	-0.024	38.475	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	90	HIS	0	0.015	0.007	38.030	0.003	0.003	0.000	0.000	0.000	0.000
92	A	91	SER	0	0.039	0.016	34.590	0.003	0.003	0.000	0.000	0.000	0.000
93	A	92	ASN	0	-0.011	0.016	37.526	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	93	ILE	0	0.049	0.024	35.136	0.006	0.006	0.000	0.000	0.000	0.000
95	A	94	TYR	0	0.042	0.009	36.241	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.886	-0.928	35.642	0.094	0.094	0.000	0.000	0.000	0.000
97	A	96	VAL	0	-0.048	-0.036	33.344	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	97	PHE	0	0.071	0.031	33.976	0.005	0.005	0.000	0.000	0.000	0.000
99	A	98	LEU	0	0.019	0.006	27.716	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	99	THR	0	-0.004	-0.005	31.872	0.004	0.004	0.000	0.000	0.000	0.000
101	A	100	GLN	0	0.003	0.015	34.029	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	101	THR	0	0.071	0.027	35.421	0.006	0.006	0.000	0.000	0.000	0.000
103	A	102	VAL	0	0.031	0.024	34.996	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.817	-0.883	37.567	0.073	0.073	0.000	0.000	0.000	0.000
105	A	104	THR	0	-0.043	-0.029	39.378	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	105	LEU	0	-0.021	-0.008	36.197	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	106	LYS	1	0.853	0.921	40.113	-0.080	-0.080	0.000	0.000	0.000	0.000
108	A	107	LYS	1	0.917	0.939	42.316	-0.076	-0.076	0.000	0.000	0.000	0.000
109	A	108	LYS	1	0.862	0.942	39.238	-0.094	-0.094	0.000	0.000	0.000	0.000
110	A	109	VAL	0	-0.020	-0.019	41.602	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	110	SER	0	-0.050	-0.023	43.770	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	111	GLN	0	-0.027	-0.022	46.932	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	112	ARG	1	0.792	0.905	40.933	-0.062	-0.062	0.000	0.000	0.000	0.000
114	A	113	GLU	-1	-0.812	-0.896	43.825	0.051	0.051	0.000	0.000	0.000	0.000
115	A	114	GLN	0	-0.067	-0.021	47.928	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	115	VAL	0	-0.009	0.013	46.052	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	116	HIS	0	0.093	0.050	48.485	0.003	0.003	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.858	-0.953	45.803	0.061	0.061	0.000	0.000	0.000	0.000
119	A	118	ASP	-1	-0.951	-0.965	45.559	0.055	0.055	0.000	0.000	0.000	0.000
120	A	119	GLN	0	-0.043	-0.023	47.305	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	120	PHE	0	-0.047	-0.017	41.689	0.000	0.000	0.000	0.000	0.000	0.000
122	A	121	TRP	0	0.014	0.005	35.896	0.005	0.005	0.000	0.000	0.000	0.000
123	A	122	LEU	0	0.029	0.010	36.360	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	123	SER	0	-0.032	-0.008	33.266	0.001	0.001	0.000	0.000	0.000	0.000
125	A	124	PHE	0	0.034	-0.002	25.821	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.907	-0.952	23.874	0.218	0.218	0.000	0.000	0.000	0.000
127	A	126	GLY	0	-0.030	-0.005	27.617	0.001	0.001	0.000	0.000	0.000	0.000
128	A	127	ARG	1	0.925	0.970	27.182	-0.179	-0.179	0.000	0.000	0.000	0.000
129	A	128	PRO	0	-0.013	-0.011	30.272	0.000	0.000	0.000	0.000	0.000	0.000
130	A	129	MET	0	-0.059	-0.032	31.516	0.004	0.004	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.875	-0.946	34.079	0.096	0.096	0.000	0.000	0.000	0.000
132	A	131	ASP	-1	-0.822	-0.922	36.118	0.085	0.085	0.000	0.000	0.000	0.000
133	A	132	LYS	1	0.890	0.926	38.387	-0.087	-0.087	0.000	0.000	0.000	0.000
134	A	133	GLU	-1	-0.895	-0.920	31.869	0.153	0.153	0.000	0.000	0.000	0.000
135	A	134	LEU	0	0.002	-0.008	31.892	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	135	LEU	0	0.028	0.004	31.701	0.008	0.008	0.000	0.000	0.000	0.000
137	A	136	GLY	0	0.020	-0.003	28.505	0.009	0.009	0.000	0.000	0.000	0.000
138	A	137	GLU	-1	-0.912	-0.954	26.050	0.254	0.254	0.000	0.000	0.000	0.000
139	A	138	TYR	0	-0.059	-0.026	26.950	0.002	0.002	0.000	0.000	0.000	0.000
140	A	139	GLY	0	-0.031	-0.003	23.924	0.007	0.007	0.000	0.000	0.000	0.000
141	A	140	LEU	0	0.003	-0.008	24.738	0.000	0.000	0.000	0.000	0.000	0.000
142	A	141	LYS	1	0.887	0.939	20.286	-0.343	-0.343	0.000	0.000	0.000	0.000
143	A	142	PRO	0	0.051	0.001	24.719	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	143	GLN	0	-0.007	0.009	26.606	0.003	0.003	0.000	0.000	0.000	0.000
145	A	144	CYS	0	-0.046	0.014	26.788	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	145	THR	0	0.017	-0.008	28.267	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	146	VAL	0	0.011	0.000	30.595	0.006	0.006	0.000	0.000	0.000	0.000
148	A	147	ILE	0	-0.036	-0.023	32.797	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	148	LYS	1	0.882	0.931	35.323	-0.050	-0.050	0.000	0.000	0.000	0.000
150	A	149	HIS	1	0.826	0.910	35.318	-0.080	-0.080	0.000	0.000	0.000	0.000
151	A	150	LEU	0	0.067	0.045	40.596	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)