FMO DATABASE

FMODB ID: L7ZK9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1346895.627286
FMO2-HF: Nuclear repulsion	1287223.725057
FMO2-HF: Total energy	-59671.902229
FMO2-MP2: Total energy	-59844.862766

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.
-26.416	-26.248	17.049	-7.139	-10.078	0.046

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 : -0.002 / q_NPA : -0.004

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	0.022	0.008	3.858	-0.863	0.419	-0.008	-0.554	-0.719	0.002
4	A	3	TRP	0	-0.022	-0.028	5.356	-0.127	-0.127	0.000	0.000	0.000	0.000
5	A	4	ASP	-1	-0.823	-0.897	8.656	0.599	0.599	0.000	0.000	0.000	0.000
6	A	5	LEU	0	0.000	0.007	11.339	0.003	0.003	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.884	0.935	12.970	-0.334	-0.334	0.000	0.000	0.000	0.000
8	A	7	VAL	0	0.016	0.003	16.323	0.017	0.017	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.844	0.893	18.731	-0.247	-0.247	0.000	0.000	0.000	0.000
10	A	9	MET	0	0.000	0.023	22.444	0.006	0.006	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.011	-0.013	24.952	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.044	0.017	28.053	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	12	GLY	0	-0.001	0.009	28.590	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	13	ASN	0	-0.013	-0.016	26.198	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	14	ASP	-1	-0.857	-0.916	21.931	0.253	0.253	0.000	0.000	0.000	0.000
16	A	15	PHE	0	0.017	0.012	18.414	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	16	LEU	0	0.010	0.013	15.959	0.017	0.017	0.000	0.000	0.000	0.000
18	A	17	VAL	0	0.014	-0.002	13.652	-0.051	-0.051	0.000	0.000	0.000	0.000
19	A	18	SER	0	0.017	0.001	10.341	0.062	0.062	0.000	0.000	0.000	0.000
20	A	19	VAL	0	-0.019	-0.013	7.817	0.025	0.025	0.000	0.000	0.000	0.000
21	A	20	THR	0	0.051	0.013	2.866	-0.301	0.177	0.109	-0.110	-0.477	0.000
22	A	21	ASN	0	0.035	0.019	2.585	-6.232	-3.121	2.546	-1.799	-3.858	0.015
23	A	22	SER	0	0.022	-0.018	1.843	-13.605	-18.701	14.382	-4.550	-4.737	0.028
24	A	23	MET	0	-0.032	0.034	4.174	-2.760	-2.474	0.021	-0.123	-0.184	0.001
25	A	24	THR	0	0.001	-0.034	7.721	-0.229	-0.229	0.000	0.000	0.000	0.000
26	A	25	VAL	0	0.023	0.004	10.755	-0.062	-0.062	0.000	0.000	0.000	0.000
27	A	26	SER	0	0.010	-0.005	13.900	-0.084	-0.084	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.892	-0.911	10.910	1.270	1.270	0.000	0.000	0.000	0.000
29	A	28	LEU	0	0.066	0.035	11.899	-0.081	-0.081	0.000	0.000	0.000	0.000
30	A	29	LYS	1	0.844	0.917	13.426	-0.497	-0.497	0.000	0.000	0.000	0.000
31	A	30	LYS	1	0.952	0.987	14.845	-0.636	-0.636	0.000	0.000	0.000	0.000
32	A	31	GLN	0	-0.014	-0.009	12.435	-0.091	-0.091	0.000	0.000	0.000	0.000
33	A	32	ILE	0	-0.010	-0.011	15.778	-0.058	-0.058	0.000	0.000	0.000	0.000
34	A	33	ALA	0	-0.018	-0.006	18.417	-0.043	-0.043	0.000	0.000	0.000	0.000
35	A	34	GLN	0	-0.016	-0.001	16.832	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	35	LYS	1	0.850	0.933	17.611	-0.364	-0.364	0.000	0.000	0.000	0.000
37	A	36	ILE	0	-0.048	-0.029	20.177	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	37	GLY	0	0.037	0.031	22.988	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	38	VAL	0	-0.020	-0.002	23.252	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	39	PRO	0	0.099	0.057	23.189	0.035	0.035	0.000	0.000	0.000	0.000
41	A	40	ALA	0	0.011	-0.023	20.365	0.000	0.000	0.000	0.000	0.000	0.000
42	A	41	PHE	0	-0.041	-0.010	22.041	0.014	0.014	0.000	0.000	0.000	0.000
43	A	42	GLN	0	0.027	0.018	25.059	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	43	GLN	0	-0.061	-0.035	19.907	0.023	0.023	0.000	0.000	0.000	0.000
45	A	44	ARG	1	0.906	0.956	22.712	-0.171	-0.171	0.000	0.000	0.000	0.000
46	A	45	LEU	0	0.029	0.005	17.075	0.000	0.000	0.000	0.000	0.000	0.000
47	A	46	ALA	0	0.013	0.003	20.830	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	47	HIS	0	0.023	0.013	16.290	0.049	0.049	0.000	0.000	0.000	0.000
49	A	48	GLN	0	0.020	-0.005	19.602	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	49	THR	0	-0.026	-0.011	22.534	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	50	ALA	0	0.027	0.031	19.448	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	51	VAL	0	0.015	-0.001	20.471	0.039	0.039	0.000	0.000	0.000	0.000
53	A	52	LEU	0	-0.026	-0.006	15.722	0.013	0.013	0.000	0.000	0.000	0.000
54	A	53	GLN	0	-0.014	-0.013	16.933	-0.062	-0.062	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.811	-0.904	15.931	0.474	0.474	0.000	0.000	0.000	0.000
56	A	55	GLY	0	-0.003	-0.002	13.985	-0.071	-0.071	0.000	0.000	0.000	0.000
57	A	56	LEU	0	0.013	0.028	12.123	0.002	0.002	0.000	0.000	0.000	0.000
58	A	57	THR	0	0.012	0.003	5.458	0.113	0.113	0.000	0.000	0.000	0.000
59	A	58	LEU	0	0.027	0.025	7.847	-0.385	-0.385	0.000	0.000	0.000	0.000
60	A	59	SER	0	-0.011	-0.024	4.665	-1.225	-1.118	-0.001	-0.003	-0.103	0.000
61	A	60	SER	0	-0.105	-0.063	7.057	-0.531	-0.531	0.000	0.000	0.000	0.000
62	A	61	LEU	0	-0.005	0.005	9.504	-0.131	-0.131	0.000	0.000	0.000	0.000
63	A	62	GLY	0	-0.010	-0.001	10.404	-0.079	-0.079	0.000	0.000	0.000	0.000
64	A	63	LEU	0	-0.049	-0.009	10.655	-0.056	-0.056	0.000	0.000	0.000	0.000
65	A	64	GLY	0	0.041	0.007	10.282	0.200	0.200	0.000	0.000	0.000	0.000
66	A	65	PRO	0	0.006	-0.012	9.860	-0.091	-0.091	0.000	0.000	0.000	0.000
67	A	66	SER	0	-0.041	-0.008	12.641	-0.065	-0.065	0.000	0.000	0.000	0.000
68	A	67	SER	0	-0.016	0.003	14.654	-0.078	-0.078	0.000	0.000	0.000	0.000
69	A	68	THR	0	-0.048	-0.023	15.907	0.032	0.032	0.000	0.000	0.000	0.000
70	A	69	VAL	0	-0.007	0.001	15.504	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	70	MET	0	-0.033	-0.010	18.395	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	71	LEU	0	0.012	0.000	21.096	0.021	0.021	0.000	0.000	0.000	0.000
73	A	72	VAL	0	0.008	-0.002	22.840	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	73	VAL	0	0.023	0.020	25.622	0.016	0.016	0.000	0.000	0.000	0.000
75	A	74	GLN	0	0.001	-0.009	27.756	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	75	ASN	0	-0.023	-0.029	29.620	0.006	0.006	0.000	0.000	0.000	0.000
77	A	76	SER	0	0.026	0.021	32.728	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	77	SER	0	-0.036	-0.006	30.473	0.004	0.004	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.894	-0.954	31.208	0.106	0.106	0.000	0.000	0.000	0.000
80	A	79	PRO	0	-0.018	0.005	32.272	0.008	0.008	0.000	0.000	0.000	0.000
81	A	80	LEU	0	-0.031	-0.020	28.565	0.005	0.005	0.000	0.000	0.000	0.000
82	A	81	SER	0	0.010	-0.006	31.949	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	82	ILE	0	-0.018	-0.010	30.404	0.010	0.010	0.000	0.000	0.000	0.000
84	A	83	LEU	0	-0.016	-0.011	31.509	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	84	VAL	0	0.020	0.011	33.693	0.007	0.007	0.000	0.000	0.000	0.000
86	A	85	ARG	1	0.873	0.957	33.877	-0.061	-0.061	0.000	0.000	0.000	0.000
87	A	86	ASN	0	-0.110	-0.093	37.228	0.004	0.004	0.000	0.000	0.000	0.000
88	A	87	GLU	-1	-0.712	-0.841	39.864	0.045	0.045	0.000	0.000	0.000	0.000
89	A	88	ARG	1	0.859	0.924	42.190	-0.038	-0.038	0.000	0.000	0.000	0.000
90	A	89	GLY	0	-0.010	-0.011	38.668	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	90	HIS	0	0.013	0.003	38.000	0.003	0.003	0.000	0.000	0.000	0.000
92	A	91	SER	0	0.039	0.013	34.546	0.004	0.004	0.000	0.000	0.000	0.000
93	A	92	ASN	0	0.021	0.032	37.296	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	93	ILE	0	0.042	0.024	34.852	0.006	0.006	0.000	0.000	0.000	0.000
95	A	94	TYR	0	0.038	0.011	36.277	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.889	-0.934	35.720	0.084	0.084	0.000	0.000	0.000	0.000
97	A	96	VAL	0	-0.035	-0.020	33.004	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	97	PHE	0	0.073	0.044	33.685	0.003	0.003	0.000	0.000	0.000	0.000
99	A	98	LEU	0	0.009	-0.001	27.567	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	99	THR	0	0.023	0.005	31.693	0.005	0.005	0.000	0.000	0.000	0.000
101	A	100	GLN	0	0.019	0.018	34.046	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	101	THR	0	0.059	0.025	35.538	0.006	0.006	0.000	0.000	0.000	0.000
103	A	102	VAL	0	0.004	0.015	35.323	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.817	-0.887	37.829	0.069	0.069	0.000	0.000	0.000	0.000
105	A	104	THR	0	-0.051	-0.035	39.504	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	105	LEU	0	-0.025	-0.007	35.896	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	106	LYS	1	0.814	0.888	39.908	-0.078	-0.078	0.000	0.000	0.000	0.000
108	A	107	LYS	1	0.843	0.890	42.439	-0.071	-0.071	0.000	0.000	0.000	0.000
109	A	108	LYS	1	0.836	0.920	38.849	-0.090	-0.090	0.000	0.000	0.000	0.000
110	A	109	VAL	0	-0.007	-0.005	41.765	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	110	SER	0	-0.025	-0.023	43.776	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	111	GLN	0	-0.044	-0.032	47.092	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	112	ARG	1	0.785	0.881	40.758	-0.056	-0.056	0.000	0.000	0.000	0.000
114	A	113	GLU	-1	-0.795	-0.876	44.206	0.046	0.046	0.000	0.000	0.000	0.000
115	A	114	GLN	0	-0.053	-0.016	48.082	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	115	VAL	0	-0.012	0.006	46.304	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	116	HIS	0	0.093	0.060	48.385	0.003	0.003	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.840	-0.923	45.462	0.059	0.059	0.000	0.000	0.000	0.000
119	A	118	ASP	-1	-0.891	-0.932	45.519	0.054	0.054	0.000	0.000	0.000	0.000
120	A	119	GLN	0	-0.047	-0.022	47.766	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	120	PHE	0	-0.054	-0.021	41.936	0.000	0.000	0.000	0.000	0.000	0.000
122	A	121	TRP	0	0.013	0.008	35.980	0.005	0.005	0.000	0.000	0.000	0.000
123	A	122	LEU	0	0.024	0.002	36.403	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	123	SER	0	-0.008	0.006	32.760	0.000	0.000	0.000	0.000	0.000	0.000
125	A	124	PHE	0	0.033	0.000	25.586	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.910	-0.959	23.524	0.220	0.220	0.000	0.000	0.000	0.000
127	A	126	GLY	0	-0.021	0.003	27.463	0.003	0.003	0.000	0.000	0.000	0.000
128	A	127	ARG	1	0.918	0.954	27.331	-0.175	-0.175	0.000	0.000	0.000	0.000
129	A	128	PRO	0	0.005	-0.005	30.106	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	129	MET	0	-0.067	-0.038	31.761	0.005	0.005	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.850	-0.932	34.385	0.092	0.092	0.000	0.000	0.000	0.000
132	A	131	ASP	-1	-0.796	-0.899	36.337	0.083	0.083	0.000	0.000	0.000	0.000
133	A	132	LYS	1	0.889	0.929	38.687	-0.083	-0.083	0.000	0.000	0.000	0.000
134	A	133	GLU	-1	-0.877	-0.907	32.240	0.149	0.149	0.000	0.000	0.000	0.000
135	A	134	LEU	0	-0.014	-0.017	31.883	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	135	LEU	0	0.020	-0.007	31.728	0.009	0.009	0.000	0.000	0.000	0.000
137	A	136	GLY	0	0.018	-0.002	28.539	0.007	0.007	0.000	0.000	0.000	0.000
138	A	137	GLU	-1	-0.892	-0.948	26.110	0.247	0.247	0.000	0.000	0.000	0.000
139	A	138	TYR	0	-0.061	-0.021	27.202	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	139	GLY	0	-0.013	-0.001	24.024	0.007	0.007	0.000	0.000	0.000	0.000
141	A	140	LEU	0	-0.019	-0.012	24.433	0.006	0.006	0.000	0.000	0.000	0.000
142	A	141	LYS	1	0.894	0.934	20.647	-0.305	-0.305	0.000	0.000	0.000	0.000
143	A	142	PRO	0	0.074	0.018	24.982	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	143	GLN	0	-0.020	0.009	26.606	0.005	0.005	0.000	0.000	0.000	0.000
145	A	144	CYS	0	-0.053	0.022	26.441	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	145	THR	0	0.009	-0.018	28.017	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	146	VAL	0	0.019	0.020	30.654	0.005	0.005	0.000	0.000	0.000	0.000
148	A	147	ILE	0	-0.063	-0.036	32.686	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	148	LYS	1	0.834	0.907	35.397	-0.047	-0.047	0.000	0.000	0.000	0.000
150	A	149	HIS	1	0.821	0.902	35.412	-0.078	-0.078	0.000	0.000	0.000	0.000
151	A	150	LEU	0	0.060	0.041	40.832	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)