FMO DATABASE

FMODB ID: 9G1Q2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-972962.78377
FMO2-HF: Nuclear repulsion	921233.668978
FMO2-HF: Total energy	-51729.114792
FMO2-MP2: Total energy	-51880.073666

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.
-76.873	-78.544	16.905	-8.18	-7.055	0.089

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 : -0.852 / q_NPA : -0.920

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	-0.083	-0.051	1.695	-39.774	-41.681	16.906	-8.145	-6.854	0.089
4	A	85	LEU	0	0.037	-0.004	4.708	-6.207	-5.971	-0.001	-0.035	-0.201	0.000
5	A	86	THR	0	0.026	0.018	6.744	-3.184	-3.184	0.000	0.000	0.000	0.000
6	A	87	LEU	0	0.015	0.006	6.905	-4.442	-4.442	0.000	0.000	0.000	0.000
7	A	88	LEU	0	-0.014	-0.009	8.711	-2.924	-2.924	0.000	0.000	0.000	0.000
8	A	89	LEU	0	0.055	0.019	10.590	-2.225	-2.225	0.000	0.000	0.000	0.000
9	A	90	GLY	0	0.016	0.013	12.154	-1.815	-1.815	0.000	0.000	0.000	0.000
10	A	91	LYS	1	0.939	0.964	10.088	-29.206	-29.206	0.000	0.000	0.000	0.000
11	A	92	LEU	0	-0.001	0.011	14.744	-1.210	-1.210	0.000	0.000	0.000	0.000
12	A	93	MET	0	0.000	0.001	16.695	-1.282	-1.282	0.000	0.000	0.000	0.000
13	A	94	THR	0	-0.017	-0.005	17.350	-1.041	-1.041	0.000	0.000	0.000	0.000
14	A	95	LEU	0	0.013	0.017	19.278	-0.707	-0.707	0.000	0.000	0.000	0.000
15	A	96	LEU	0	-0.022	-0.004	20.831	-0.781	-0.781	0.000	0.000	0.000	0.000
16	A	97	GLY	0	0.027	-0.004	22.381	-0.691	-0.691	0.000	0.000	0.000	0.000
17	A	98	ASP	-1	-0.902	-0.946	23.746	11.828	11.828	0.000	0.000	0.000	0.000
18	A	99	VAL	0	-0.020	-0.025	24.546	-0.526	-0.526	0.000	0.000	0.000	0.000
19	A	100	SER	0	-0.084	-0.026	26.080	-0.424	-0.424	0.000	0.000	0.000	0.000
20	A	101	LEU	0	0.011	-0.007	27.025	-0.388	-0.388	0.000	0.000	0.000	0.000
21	A	102	SER	0	0.011	0.023	28.137	-0.548	-0.548	0.000	0.000	0.000	0.000
22	A	103	GLN	0	0.001	-0.002	29.361	-0.697	-0.697	0.000	0.000	0.000	0.000
23	A	104	LEU	0	-0.076	-0.032	30.756	-0.374	-0.374	0.000	0.000	0.000	0.000
24	A	105	GLU	-1	-0.896	-0.952	32.775	9.054	9.054	0.000	0.000	0.000	0.000
25	A	106	SER	0	0.027	0.027	34.162	-0.402	-0.402	0.000	0.000	0.000	0.000
26	A	107	ARG	1	0.916	0.950	35.138	-9.081	-9.081	0.000	0.000	0.000	0.000
27	A	108	LEU	0	-0.010	-0.013	37.497	-0.309	-0.309	0.000	0.000	0.000	0.000
28	A	109	ALA	0	0.057	0.041	38.419	-0.233	-0.233	0.000	0.000	0.000	0.000
29	A	110	VAL	0	-0.059	-0.030	39.987	-0.247	-0.247	0.000	0.000	0.000	0.000
30	A	111	TRP	0	0.005	-0.002	42.051	-0.284	-0.284	0.000	0.000	0.000	0.000
31	A	112	GLN	0	0.053	0.017	43.169	-0.386	-0.386	0.000	0.000	0.000	0.000
32	A	113	ALA	0	0.034	0.024	44.307	-0.177	-0.177	0.000	0.000	0.000	0.000
33	A	114	MET	0	-0.028	0.016	46.079	-0.211	-0.211	0.000	0.000	0.000	0.000
34	A	115	ILE	0	-0.035	-0.016	47.328	-0.200	-0.200	0.000	0.000	0.000	0.000
35	A	116	GLU	-1	-0.797	-0.899	48.405	6.277	6.277	0.000	0.000	0.000	0.000
36	A	117	SER	0	-0.037	-0.020	49.571	-0.149	-0.149	0.000	0.000	0.000	0.000
37	A	118	GLN	0	-0.006	-0.022	51.669	-0.230	-0.230	0.000	0.000	0.000	0.000
38	A	119	LYS	1	0.749	0.865	51.745	-6.406	-6.406	0.000	0.000	0.000	0.000
39	A	120	GLU	-1	-0.923	-0.956	53.378	6.052	6.052	0.000	0.000	0.000	0.000
40	A	121	MET	0	-0.122	-0.057	56.315	-0.090	-0.090	0.000	0.000	0.000	0.000
41	A	122	GLY	0	0.003	0.010	58.263	-0.102	-0.102	0.000	0.000	0.000	0.000
42	A	123	ILE	0	-0.050	-0.023	56.495	-0.092	-0.092	0.000	0.000	0.000	0.000
43	A	124	GLN	0	-0.021	-0.011	56.748	0.134	0.134	0.000	0.000	0.000	0.000
44	A	125	VAL	0	0.056	0.012	53.677	-0.050	-0.050	0.000	0.000	0.000	0.000
45	A	126	SER	0	-0.068	-0.002	50.640	-0.034	-0.034	0.000	0.000	0.000	0.000
46	A	127	LYS	1	0.912	0.907	53.499	-5.814	-5.814	0.000	0.000	0.000	0.000
47	A	128	GLU	-1	-0.835	-0.897	52.103	5.988	5.988	0.000	0.000	0.000	0.000
48	A	129	PHE	0	0.038	0.018	46.129	0.100	0.100	0.000	0.000	0.000	0.000
49	A	130	GLN	0	0.008	-0.004	47.129	0.281	0.281	0.000	0.000	0.000	0.000
50	A	131	THR	0	-0.025	-0.008	47.719	0.053	0.053	0.000	0.000	0.000	0.000
51	A	132	ALA	0	-0.018	-0.004	45.282	0.156	0.156	0.000	0.000	0.000	0.000
52	A	133	LEU	0	0.007	0.007	42.163	0.208	0.208	0.000	0.000	0.000	0.000
53	A	134	GLY	0	0.007	0.007	42.510	0.181	0.181	0.000	0.000	0.000	0.000
54	A	135	GLU	-1	-0.827	-0.918	41.878	7.637	7.637	0.000	0.000	0.000	0.000
55	A	136	ALA	0	-0.011	-0.009	38.899	0.244	0.244	0.000	0.000	0.000	0.000
56	A	137	GLN	0	0.028	0.018	37.594	0.329	0.329	0.000	0.000	0.000	0.000
57	A	138	GLU	-1	-0.887	-0.924	37.915	7.977	7.977	0.000	0.000	0.000	0.000
58	A	139	ALA	0	-0.073	-0.032	35.467	0.257	0.257	0.000	0.000	0.000	0.000
59	A	140	THR	0	-0.012	-0.047	32.957	0.438	0.438	0.000	0.000	0.000	0.000
60	A	141	ASP	-1	-0.833	-0.902	32.600	9.358	9.358	0.000	0.000	0.000	0.000
61	A	142	LEU	0	-0.113	-0.058	32.104	0.301	0.301	0.000	0.000	0.000	0.000
62	A	143	TYR	0	-0.046	-0.039	26.432	0.591	0.591	0.000	0.000	0.000	0.000
63	A	144	GLU	-1	-0.879	-0.930	28.163	10.794	10.794	0.000	0.000	0.000	0.000
64	A	145	ALA	0	-0.058	-0.033	27.559	0.569	0.569	0.000	0.000	0.000	0.000
65	A	146	SER	0	-0.006	-0.018	26.301	0.306	0.306	0.000	0.000	0.000	0.000
66	A	147	ILE	0	0.055	0.036	22.534	0.661	0.661	0.000	0.000	0.000	0.000
67	A	148	LYS	1	1.018	1.009	22.677	-11.281	-11.281	0.000	0.000	0.000	0.000
68	A	149	LYS	1	0.927	0.963	23.489	-10.672	-10.672	0.000	0.000	0.000	0.000
69	A	150	THR	0	-0.002	-0.011	19.738	0.561	0.561	0.000	0.000	0.000	0.000
70	A	151	ASP	-1	-0.929	-0.957	18.627	18.080	18.080	0.000	0.000	0.000	0.000
71	A	152	THR	0	-0.024	-0.019	18.584	0.681	0.681	0.000	0.000	0.000	0.000
72	A	153	ALA	0	-0.002	0.000	18.911	0.694	0.694	0.000	0.000	0.000	0.000
73	A	154	LYS	1	0.885	0.945	11.647	-25.357	-25.357	0.000	0.000	0.000	0.000
74	A	155	SER	0	-0.014	0.005	14.093	1.988	1.988	0.000	0.000	0.000	0.000
75	A	156	VAL	0	-0.032	-0.025	15.437	0.799	0.799	0.000	0.000	0.000	0.000
76	A	157	TYR	0	0.004	-0.001	8.638	0.366	0.366	0.000	0.000	0.000	0.000
77	A	158	ASP	-1	-0.859	-0.937	10.665	30.560	30.560	0.000	0.000	0.000	0.000
78	A	159	ALA	0	-0.051	-0.032	11.120	2.049	2.049	0.000	0.000	0.000	0.000
79	A	160	ALA	0	0.046	0.021	13.373	0.274	0.274	0.000	0.000	0.000	0.000
80	A	161	THR	0	0.020	0.012	7.268	0.132	0.132	0.000	0.000	0.000	0.000
81	A	162	LYS	1	0.936	0.971	8.406	-27.238	-27.238	0.000	0.000	0.000	0.000
82	A	163	LYS	1	0.806	0.892	9.924	-17.463	-17.463	0.000	0.000	0.000	0.000
83	A	164	LEU	0	0.031	0.005	9.511	-1.073	-1.073	0.000	0.000	0.000	0.000
84	A	165	THR	0	0.009	0.003	6.680	1.352	1.352	0.000	0.000	0.000	0.000
85	A	166	GLN	0	-0.040	-0.014	9.094	-2.536	-2.536	0.000	0.000	0.000	0.000
86	A	167	ALA	0	-0.009	-0.004	12.492	-0.902	-0.902	0.000	0.000	0.000	0.000
87	A	168	GLN	0	0.028	0.016	6.361	-1.040	-1.040	0.000	0.000	0.000	0.000
88	A	169	ASN	0	0.008	0.000	8.769	-0.692	-0.692	0.000	0.000	0.000	0.000
89	A	170	LYS	1	0.873	0.932	11.663	-21.609	-21.609	0.000	0.000	0.000	0.000
90	A	171	LEU	0	0.039	0.038	14.525	-1.295	-1.295	0.000	0.000	0.000	0.000
91	A	172	GLN	0	-0.069	-0.034	11.480	0.167	0.167	0.000	0.000	0.000	0.000
92	A	173	SER	0	-0.002	-0.004	15.777	0.276	0.276	0.000	0.000	0.000	0.000
93	A	174	LEU	0	-0.064	-0.019	17.565	-1.201	-1.201	0.000	0.000	0.000	0.000
94	A	182	ALA	0	0.054	0.015	22.606	-0.059	-0.059	0.000	0.000	0.000	0.000
95	A	183	GLN	0	0.018	0.000	23.160	0.405	0.405	0.000	0.000	0.000	0.000
96	A	184	ALA	0	-0.010	-0.007	18.504	0.368	0.368	0.000	0.000	0.000	0.000
97	A	185	GLU	-1	-0.921	-0.967	18.024	14.030	14.030	0.000	0.000	0.000	0.000
98	A	186	ALA	0	0.048	0.034	18.740	0.349	0.349	0.000	0.000	0.000	0.000
99	A	187	ALA	0	-0.004	-0.002	17.900	0.401	0.401	0.000	0.000	0.000	0.000
100	A	188	VAL	0	0.001	0.006	12.890	0.781	0.781	0.000	0.000	0.000	0.000
101	A	189	GLU	-1	-0.823	-0.899	14.891	14.319	14.319	0.000	0.000	0.000	0.000
102	A	190	GLN	0	-0.070	-0.042	17.442	-0.297	-0.297	0.000	0.000	0.000	0.000
103	A	191	ALA	0	-0.042	-0.023	14.024	0.178	0.178	0.000	0.000	0.000	0.000
104	A	192	GLY	0	0.009	0.008	13.221	0.940	0.940	0.000	0.000	0.000	0.000
105	A	193	LYS	1	0.854	0.915	14.253	-13.419	-13.419	0.000	0.000	0.000	0.000
106	A	194	GLU	-1	-0.724	-0.847	17.008	15.945	15.945	0.000	0.000	0.000	0.000
107	A	195	ALA	0	-0.026	-0.006	11.891	0.153	0.153	0.000	0.000	0.000	0.000
108	A	196	THR	0	-0.024	-0.020	13.808	0.449	0.449	0.000	0.000	0.000	0.000
109	A	197	GLU	-1	-0.940	-0.963	14.958	13.989	13.989	0.000	0.000	0.000	0.000
110	A	198	ALA	0	0.004	0.005	14.694	-0.329	-0.329	0.000	0.000	0.000	0.000
111	A	199	LYS	1	0.949	0.973	9.628	-25.612	-25.612	0.000	0.000	0.000	0.000
112	A	200	GLU	-1	-0.815	-0.874	15.155	13.613	13.613	0.000	0.000	0.000	0.000
113	A	201	ALA	0	-0.029	-0.019	18.602	-0.663	-0.663	0.000	0.000	0.000	0.000
114	A	202	LEU	0	-0.038	-0.020	13.626	-0.161	-0.161	0.000	0.000	0.000	0.000
115	A	203	ASP	-1	-0.926	-0.973	17.188	16.362	16.362	0.000	0.000	0.000	0.000
116	A	204	LYS	1	0.887	0.930	18.663	-13.612	-13.612	0.000	0.000	0.000	0.000
117	A	205	ALA	0	-0.025	-0.003	20.710	-0.615	-0.615	0.000	0.000	0.000	0.000
118	A	206	THR	0	-0.002	0.002	18.740	-0.079	-0.079	0.000	0.000	0.000	0.000
119	A	207	ASP	-1	-0.801	-0.865	21.209	11.509	11.509	0.000	0.000	0.000	0.000
120	A	208	ALA	0	-0.020	-0.023	23.878	-0.579	-0.579	0.000	0.000	0.000	0.000
121	A	209	THR	0	-0.033	-0.015	23.217	-0.462	-0.462	0.000	0.000	0.000	0.000
122	A	210	VAL	0	-0.011	-0.021	23.063	-0.335	-0.335	0.000	0.000	0.000	0.000
123	A	211	LYS	1	0.792	0.883	25.778	-11.784	-11.784	0.000	0.000	0.000	0.000
124	A	212	ALA	0	0.031	0.021	28.803	-0.337	-0.337	0.000	0.000	0.000	0.000
125	A	213	GLY	0	0.069	0.030	28.579	-0.322	-0.322	0.000	0.000	0.000	0.000
126	A	214	THR	0	-0.097	-0.066	28.842	-0.240	-0.240	0.000	0.000	0.000	0.000
127	A	215	ASP	-1	-0.835	-0.906	31.006	8.504	8.504	0.000	0.000	0.000	0.000
128	A	216	ALA	0	0.024	0.022	32.360	-0.297	-0.297	0.000	0.000	0.000	0.000
129	A	217	LYS	1	0.908	0.954	29.229	-10.688	-10.688	0.000	0.000	0.000	0.000
130	A	218	ALA	0	0.036	0.023	33.934	-0.231	-0.231	0.000	0.000	0.000	0.000
131	A	219	LYS	1	0.796	0.876	36.921	-8.688	-8.688	0.000	0.000	0.000	0.000
132	A	220	ALA	0	0.022	0.017	36.745	-0.216	-0.216	0.000	0.000	0.000	0.000
133	A	221	GLU	-1	-1.000	-0.999	37.083	8.398	8.398	0.000	0.000	0.000	0.000
134	A	222	LYS	1	0.821	0.906	39.758	-7.766	-7.766	0.000	0.000	0.000	0.000
135	A	223	ALA	0	-0.043	-0.012	42.280	-0.202	-0.202	0.000	0.000	0.000	0.000
136	A	224	ASP	-1	-0.879	-0.929	44.144	7.257	7.257	0.000	0.000	0.000	0.000
137	A	225	ASN	0	-0.116	-0.072	46.042	-0.250	-0.250	0.000	0.000	0.000	0.000
138	A	226	ILE	0	0.008	0.016	49.124	-0.031	-0.031	0.000	0.000	0.000	0.000

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