FMO DATABASE

FMODB ID: LJKR9

Calculation Name: 3TUL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TUL

Chain ID: A

ChEMBL ID:

UniProt ID: Q56019

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	138
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-971998.850486
FMO2-HF: Nuclear repulsion	920271.193674
FMO2-HF: Total energy	-51727.656812
FMO2-MP2: Total energy	-51878.671818

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:82:GLU)

Summations of interaction energy for fragment #1(A:82:GLU)

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.
-44.56	-38.521	0.905	-3.045	-3.898	0.025

Interaction energy analysis for fragmet #1(A:82:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.897 / q_NPA : -0.955

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	84	GLN	0	-0.032	-0.015	2.802	-23.412	-17.578	0.905	-3.030	-3.709	0.025
4	A	85	LEU	0	0.029	-0.007	4.253	-4.463	-4.258	0.000	-0.015	-0.189	0.000
5	A	86	THR	0	0.023	0.023	6.854	-2.525	-2.525	0.000	0.000	0.000	0.000
6	A	87	LEU	0	0.011	0.002	7.494	-3.440	-3.440	0.000	0.000	0.000	0.000
7	A	88	LEU	0	-0.020	-0.013	8.502	-2.382	-2.382	0.000	0.000	0.000	0.000
8	A	89	LEU	0	0.062	0.027	10.335	-1.939	-1.939	0.000	0.000	0.000	0.000
9	A	90	GLY	0	-0.027	-0.012	12.141	-1.610	-1.610	0.000	0.000	0.000	0.000
10	A	91	LYS	1	0.960	0.971	11.028	-26.302	-26.302	0.000	0.000	0.000	0.000
11	A	92	LEU	0	0.003	0.013	14.639	-1.050	-1.050	0.000	0.000	0.000	0.000
12	A	93	MET	0	0.003	0.000	16.528	-1.116	-1.116	0.000	0.000	0.000	0.000
13	A	94	THR	0	-0.009	0.004	17.910	-0.944	-0.944	0.000	0.000	0.000	0.000
14	A	95	LEU	0	0.010	0.013	18.914	-0.640	-0.640	0.000	0.000	0.000	0.000
15	A	96	LEU	0	-0.022	-0.003	20.629	-0.714	-0.714	0.000	0.000	0.000	0.000
16	A	97	GLY	0	0.031	-0.003	22.333	-0.638	-0.638	0.000	0.000	0.000	0.000
17	A	98	ASP	-1	-0.933	-0.961	23.801	11.455	11.455	0.000	0.000	0.000	0.000
18	A	99	VAL	0	0.006	-0.018	24.350	-0.459	-0.459	0.000	0.000	0.000	0.000
19	A	100	SER	0	-0.039	-0.018	25.712	-0.430	-0.430	0.000	0.000	0.000	0.000
20	A	101	LEU	0	-0.039	-0.020	26.815	-0.345	-0.345	0.000	0.000	0.000	0.000
21	A	102	SER	0	0.016	0.033	28.232	-0.508	-0.508	0.000	0.000	0.000	0.000
22	A	103	GLN	0	0.002	-0.003	29.748	-0.628	-0.628	0.000	0.000	0.000	0.000
23	A	104	LEU	0	-0.064	-0.031	30.591	-0.345	-0.345	0.000	0.000	0.000	0.000
24	A	105	GLU	-1	-0.888	-0.941	32.680	8.936	8.936	0.000	0.000	0.000	0.000
25	A	106	SER	0	-0.003	0.012	34.170	-0.370	-0.370	0.000	0.000	0.000	0.000
26	A	107	ARG	1	0.930	0.956	34.704	-8.883	-8.883	0.000	0.000	0.000	0.000
27	A	108	LEU	0	-0.004	-0.008	37.210	-0.288	-0.288	0.000	0.000	0.000	0.000
28	A	109	ALA	0	0.053	0.039	38.564	-0.215	-0.215	0.000	0.000	0.000	0.000
29	A	110	VAL	0	-0.062	-0.028	39.914	-0.228	-0.228	0.000	0.000	0.000	0.000
30	A	111	TRP	0	0.004	-0.008	41.764	-0.273	-0.273	0.000	0.000	0.000	0.000
31	A	112	GLN	0	0.025	0.016	43.269	-0.342	-0.342	0.000	0.000	0.000	0.000
32	A	113	ALA	0	0.044	0.023	44.523	-0.162	-0.162	0.000	0.000	0.000	0.000
33	A	114	MET	0	-0.033	-0.005	46.249	-0.198	-0.198	0.000	0.000	0.000	0.000
34	A	115	ILE	0	-0.020	-0.022	47.456	-0.198	-0.198	0.000	0.000	0.000	0.000
35	A	116	GLU	-1	-0.891	-0.962	48.484	6.184	6.184	0.000	0.000	0.000	0.000
36	A	117	SER	0	-0.062	-0.002	50.079	-0.151	-0.151	0.000	0.000	0.000	0.000
37	A	118	GLN	0	0.010	-0.024	51.878	-0.215	-0.215	0.000	0.000	0.000	0.000
38	A	119	LYS	1	0.865	0.950	52.709	-6.217	-6.217	0.000	0.000	0.000	0.000
39	A	120	GLU	-1	-0.917	-0.958	53.337	5.958	5.958	0.000	0.000	0.000	0.000
40	A	121	MET	0	-0.119	-0.054	56.524	-0.089	-0.089	0.000	0.000	0.000	0.000
41	A	122	GLY	0	0.002	0.009	58.383	-0.100	-0.100	0.000	0.000	0.000	0.000
42	A	123	ILE	0	-0.034	-0.007	56.358	-0.092	-0.092	0.000	0.000	0.000	0.000
43	A	124	GLN	0	-0.023	-0.014	56.699	0.134	0.134	0.000	0.000	0.000	0.000
44	A	125	VAL	0	0.026	-0.004	53.259	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	126	SER	0	-0.069	-0.003	50.511	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	127	LYS	1	1.035	0.981	53.186	-5.596	-5.596	0.000	0.000	0.000	0.000
47	A	128	GLU	-1	-0.961	-0.978	51.874	6.051	6.051	0.000	0.000	0.000	0.000
48	A	129	PHE	0	0.047	0.025	45.941	0.085	0.085	0.000	0.000	0.000	0.000
49	A	130	GLN	0	-0.021	-0.014	47.157	0.312	0.312	0.000	0.000	0.000	0.000
50	A	131	THR	0	-0.022	-0.007	47.314	0.041	0.041	0.000	0.000	0.000	0.000
51	A	132	ALA	0	0.004	0.007	44.963	0.151	0.151	0.000	0.000	0.000	0.000
52	A	133	LEU	0	-0.009	-0.003	42.352	0.191	0.191	0.000	0.000	0.000	0.000
53	A	134	GLY	0	0.007	0.008	42.223	0.169	0.169	0.000	0.000	0.000	0.000
54	A	135	GLU	-1	-0.938	-0.984	41.795	7.375	7.375	0.000	0.000	0.000	0.000
55	A	136	ALA	0	-0.018	-0.015	38.563	0.236	0.236	0.000	0.000	0.000	0.000
56	A	137	GLN	0	0.019	-0.008	37.240	0.322	0.322	0.000	0.000	0.000	0.000
57	A	138	GLU	-1	-0.883	-0.919	37.751	7.871	7.871	0.000	0.000	0.000	0.000
58	A	139	ALA	0	-0.073	-0.031	35.043	0.248	0.248	0.000	0.000	0.000	0.000
59	A	140	THR	0	-0.011	-0.036	32.795	0.438	0.438	0.000	0.000	0.000	0.000
60	A	141	ASP	-1	-0.798	-0.876	32.424	9.074	9.074	0.000	0.000	0.000	0.000
61	A	142	LEU	0	-0.118	-0.067	31.943	0.300	0.300	0.000	0.000	0.000	0.000
62	A	143	TYR	0	-0.077	-0.048	26.135	0.575	0.575	0.000	0.000	0.000	0.000
63	A	144	GLU	-1	-0.853	-0.925	27.935	10.179	10.179	0.000	0.000	0.000	0.000
64	A	145	ALA	0	-0.074	-0.038	27.533	0.536	0.536	0.000	0.000	0.000	0.000
65	A	146	SER	0	-0.017	-0.021	26.185	0.290	0.290	0.000	0.000	0.000	0.000
66	A	147	ILE	0	0.058	0.037	22.341	0.613	0.613	0.000	0.000	0.000	0.000
67	A	148	LYS	1	1.002	1.004	22.616	-10.849	-10.849	0.000	0.000	0.000	0.000
68	A	149	LYS	1	0.930	0.958	23.504	-10.407	-10.407	0.000	0.000	0.000	0.000
69	A	150	THR	0	-0.008	-0.005	19.701	0.627	0.627	0.000	0.000	0.000	0.000
70	A	151	ASP	-1	-0.939	-0.970	18.676	16.967	16.967	0.000	0.000	0.000	0.000
71	A	152	THR	0	-0.021	-0.007	18.597	0.597	0.597	0.000	0.000	0.000	0.000
72	A	153	ALA	0	-0.006	-0.005	18.933	0.668	0.668	0.000	0.000	0.000	0.000
73	A	154	LYS	1	1.002	1.009	12.904	-21.585	-21.585	0.000	0.000	0.000	0.000
74	A	155	SER	0	-0.014	0.004	14.114	1.835	1.835	0.000	0.000	0.000	0.000
75	A	156	VAL	0	-0.037	-0.023	15.460	0.769	0.769	0.000	0.000	0.000	0.000
76	A	157	TYR	0	0.014	-0.001	8.605	0.491	0.491	0.000	0.000	0.000	0.000
77	A	158	ASP	-1	-0.872	-0.958	9.954	30.067	30.067	0.000	0.000	0.000	0.000
78	A	159	ALA	0	-0.079	-0.042	11.146	1.958	1.958	0.000	0.000	0.000	0.000
79	A	160	ALA	0	0.030	0.015	13.383	0.336	0.336	0.000	0.000	0.000	0.000
80	A	161	THR	0	0.035	0.019	7.201	0.308	0.308	0.000	0.000	0.000	0.000
81	A	162	LYS	1	0.937	0.966	8.600	-25.316	-25.316	0.000	0.000	0.000	0.000
82	A	163	LYS	1	0.931	0.973	9.953	-17.393	-17.393	0.000	0.000	0.000	0.000
83	A	164	LEU	0	0.041	0.006	9.284	-0.971	-0.971	0.000	0.000	0.000	0.000
84	A	165	THR	0	0.030	0.019	6.629	1.363	1.363	0.000	0.000	0.000	0.000
85	A	166	GLN	0	-0.062	-0.016	9.055	-2.230	-2.230	0.000	0.000	0.000	0.000
86	A	167	ALA	0	-0.001	-0.004	12.454	-0.792	-0.792	0.000	0.000	0.000	0.000
87	A	168	GLN	0	0.012	0.010	6.666	-0.093	-0.093	0.000	0.000	0.000	0.000
88	A	169	ASN	0	0.017	-0.001	9.045	-0.858	-0.858	0.000	0.000	0.000	0.000
89	A	170	LYS	1	0.850	0.914	11.643	-22.713	-22.713	0.000	0.000	0.000	0.000
90	A	171	LEU	0	0.042	0.038	14.506	-1.326	-1.326	0.000	0.000	0.000	0.000
91	A	172	GLN	0	-0.058	-0.021	11.123	0.714	0.714	0.000	0.000	0.000	0.000
92	A	173	SER	0	-0.021	-0.020	15.771	0.282	0.282	0.000	0.000	0.000	0.000
93	A	174	LEU	0	-0.046	-0.003	17.556	-1.010	-1.010	0.000	0.000	0.000	0.000
94	A	182	ALA	0	0.049	0.011	22.615	-0.039	-0.039	0.000	0.000	0.000	0.000
95	A	183	GLN	0	0.030	0.007	23.138	0.381	0.381	0.000	0.000	0.000	0.000
96	A	184	ALA	0	-0.023	-0.013	18.430	0.347	0.347	0.000	0.000	0.000	0.000
97	A	185	GLU	-1	-0.936	-0.975	18.000	14.308	14.308	0.000	0.000	0.000	0.000
98	A	186	ALA	0	0.091	0.059	18.718	0.346	0.346	0.000	0.000	0.000	0.000
99	A	187	ALA	0	-0.018	-0.009	17.812	0.395	0.395	0.000	0.000	0.000	0.000
100	A	188	VAL	0	-0.006	0.004	13.106	0.802	0.802	0.000	0.000	0.000	0.000
101	A	189	GLU	-1	-0.898	-0.944	14.862	14.675	14.675	0.000	0.000	0.000	0.000
102	A	190	GLN	0	-0.049	-0.031	17.416	-0.038	-0.038	0.000	0.000	0.000	0.000
103	A	191	ALA	0	-0.060	-0.025	13.820	0.125	0.125	0.000	0.000	0.000	0.000
104	A	192	GLY	0	0.029	0.013	13.194	0.868	0.868	0.000	0.000	0.000	0.000
105	A	193	LYS	1	0.933	0.956	14.221	-13.129	-13.129	0.000	0.000	0.000	0.000
106	A	194	GLU	-1	-0.873	-0.931	16.549	15.077	15.077	0.000	0.000	0.000	0.000
107	A	195	ALA	0	-0.053	-0.020	11.889	0.138	0.138	0.000	0.000	0.000	0.000
108	A	196	THR	0	-0.060	-0.039	13.731	0.026	0.026	0.000	0.000	0.000	0.000
109	A	197	GLU	-1	-0.895	-0.942	14.958	13.911	13.911	0.000	0.000	0.000	0.000
110	A	198	ALA	0	-0.014	-0.001	14.640	-0.355	-0.355	0.000	0.000	0.000	0.000
111	A	199	LYS	1	0.945	0.961	9.502	-25.032	-25.032	0.000	0.000	0.000	0.000
112	A	200	GLU	-1	-0.900	-0.918	15.196	14.133	14.133	0.000	0.000	0.000	0.000
113	A	201	ALA	0	-0.040	-0.026	18.602	-0.679	-0.679	0.000	0.000	0.000	0.000
114	A	202	LEU	0	-0.046	-0.026	13.772	-0.216	-0.216	0.000	0.000	0.000	0.000
115	A	203	ASP	-1	-0.919	-0.965	17.392	15.741	15.741	0.000	0.000	0.000	0.000
116	A	204	LYS	1	1.022	1.004	18.695	-12.714	-12.714	0.000	0.000	0.000	0.000
117	A	205	ALA	0	-0.043	-0.017	20.833	-0.592	-0.592	0.000	0.000	0.000	0.000
118	A	206	THR	0	-0.015	-0.007	18.739	-0.075	-0.075	0.000	0.000	0.000	0.000
119	A	207	ASP	-1	-0.870	-0.910	21.231	12.480	12.480	0.000	0.000	0.000	0.000
120	A	208	ALA	0	-0.075	-0.054	23.878	-0.591	-0.591	0.000	0.000	0.000	0.000
121	A	209	THR	0	-0.017	-0.007	22.922	-0.460	-0.460	0.000	0.000	0.000	0.000
122	A	210	VAL	0	-0.002	-0.011	22.993	-0.334	-0.334	0.000	0.000	0.000	0.000
123	A	211	LYS	1	0.906	0.960	25.524	-10.803	-10.803	0.000	0.000	0.000	0.000
124	A	212	ALA	0	0.035	0.022	28.720	-0.316	-0.316	0.000	0.000	0.000	0.000
125	A	213	GLY	0	0.067	0.030	28.277	-0.305	-0.305	0.000	0.000	0.000	0.000
126	A	214	THR	0	-0.089	-0.076	28.673	-0.210	-0.210	0.000	0.000	0.000	0.000
127	A	215	ASP	-1	-0.880	-0.947	30.753	8.310	8.310	0.000	0.000	0.000	0.000
128	A	216	ALA	0	0.031	0.024	32.066	-0.285	-0.285	0.000	0.000	0.000	0.000
129	A	217	LYS	1	0.892	0.950	28.931	-10.400	-10.400	0.000	0.000	0.000	0.000
130	A	218	ALA	0	0.034	0.023	33.685	-0.220	-0.220	0.000	0.000	0.000	0.000
131	A	219	LYS	1	0.828	0.905	36.683	-8.323	-8.323	0.000	0.000	0.000	0.000
132	A	220	ALA	0	0.030	0.022	36.517	-0.199	-0.199	0.000	0.000	0.000	0.000
133	A	221	GLU	-1	-0.991	-0.986	37.486	8.103	8.103	0.000	0.000	0.000	0.000
134	A	222	LYS	1	0.922	0.958	39.543	-7.693	-7.693	0.000	0.000	0.000	0.000
135	A	223	ALA	0	-0.033	-0.002	42.054	-0.187	-0.187	0.000	0.000	0.000	0.000
136	A	224	ASP	-1	-0.889	-0.929	43.895	7.128	7.128	0.000	0.000	0.000	0.000
137	A	225	ASN	0	-0.096	-0.067	45.836	-0.219	-0.219	0.000	0.000	0.000	0.000
138	A	226	ILE	0	0.017	0.020	48.890	-0.025	-0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:82:GLU)