FMO DATABASE

FMODB ID: 76G5K

Calculation Name: 1T5I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T5I

Chain ID: A

ChEMBL ID:

UniProt ID: Q13838

Base Structure: X-ray

Registration Date: 2023-09-21

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	159
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1721130.093367
FMO2-HF: Nuclear repulsion	1656318.280652
FMO2-HF: Total energy	-64811.812715
FMO2-MP2: Total energy	-65002.631624

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:261:GLY)

Summations of interaction energy for fragment #1(A:261:GLY)

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.
-12.292	-15.857	20.522	-7.249	-9.708	-0.009

Interaction energy analysis for fragmet #1(A:261:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.021

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	263	GLN	0	0.026	0.039	3.081	-1.612	-0.514	0.069	-0.388	-0.779	0.001
4	A	264	GLN	0	0.024	0.011	5.055	1.128	1.209	-0.001	-0.007	-0.073	0.000
5	A	265	TYR	0	0.010	0.005	8.068	0.068	0.068	0.000	0.000	0.000	0.000
6	A	266	TYR	0	-0.035	-0.040	11.970	0.017	0.017	0.000	0.000	0.000	0.000
7	A	267	VAL	0	-0.016	-0.021	15.657	0.032	0.032	0.000	0.000	0.000	0.000
8	A	268	LYS	1	0.871	0.940	18.709	0.046	0.046	0.000	0.000	0.000	0.000
9	A	269	LEU	0	-0.016	-0.011	21.725	0.017	0.017	0.000	0.000	0.000	0.000
10	A	270	LYS	1	1.022	1.030	24.684	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	271	ASP	-1	-0.723	-0.849	26.499	0.002	0.002	0.000	0.000	0.000	0.000
12	A	272	ASN	0	-0.007	-0.015	27.469	0.004	0.004	0.000	0.000	0.000	0.000
13	A	273	GLU	-1	-0.845	-0.912	26.312	0.036	0.036	0.000	0.000	0.000	0.000
14	A	274	LYS	1	0.819	0.930	22.562	0.031	0.031	0.000	0.000	0.000	0.000
15	A	275	ASN	0	0.043	0.030	23.316	0.020	0.020	0.000	0.000	0.000	0.000
16	A	276	ARG	1	0.883	0.937	24.812	-0.051	-0.051	0.000	0.000	0.000	0.000
17	A	277	LYS	1	0.880	0.936	19.346	-0.125	-0.125	0.000	0.000	0.000	0.000
18	A	278	LEU	0	0.021	0.002	18.919	0.019	0.019	0.000	0.000	0.000	0.000
19	A	279	PHE	0	0.007	-0.007	20.433	0.029	0.029	0.000	0.000	0.000	0.000
20	A	280	ASP	-1	-0.829	-0.907	21.301	0.149	0.149	0.000	0.000	0.000	0.000
21	A	281	LEU	0	-0.062	-0.041	15.955	0.017	0.017	0.000	0.000	0.000	0.000
22	A	282	LEU	0	-0.061	-0.027	17.001	0.062	0.062	0.000	0.000	0.000	0.000
23	A	283	ASP	-1	-0.869	-0.935	18.971	0.253	0.253	0.000	0.000	0.000	0.000
24	A	284	VAL	0	-0.073	-0.024	17.391	0.004	0.004	0.000	0.000	0.000	0.000
25	A	285	LEU	0	-0.053	-0.025	12.862	0.045	0.045	0.000	0.000	0.000	0.000
26	A	286	GLU	-1	-0.883	-0.938	13.569	0.542	0.542	0.000	0.000	0.000	0.000
27	A	287	PHE	0	-0.071	-0.052	12.868	0.158	0.158	0.000	0.000	0.000	0.000
28	A	288	ASN	0	-0.018	0.008	11.958	-0.208	-0.208	0.000	0.000	0.000	0.000
29	A	289	GLN	0	0.022	0.002	13.255	-0.103	-0.103	0.000	0.000	0.000	0.000
30	A	290	VAL	0	0.015	0.015	12.577	0.144	0.144	0.000	0.000	0.000	0.000
31	A	291	VAL	0	-0.011	-0.002	12.460	-0.079	-0.079	0.000	0.000	0.000	0.000
32	A	292	ILE	0	0.012	0.007	14.863	0.010	0.010	0.000	0.000	0.000	0.000
33	A	293	PHE	0	-0.006	-0.004	13.621	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	294	VAL	0	-0.002	-0.006	18.749	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	295	LYS	1	0.898	0.936	22.388	0.026	0.026	0.000	0.000	0.000	0.000
36	A	296	SER	0	-0.022	-0.018	24.945	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	297	VAL	0	0.045	0.012	27.034	0.007	0.007	0.000	0.000	0.000	0.000
38	A	298	GLN	0	0.025	0.011	28.781	0.008	0.008	0.000	0.000	0.000	0.000
39	A	299	ARG	1	0.810	0.872	25.412	0.006	0.006	0.000	0.000	0.000	0.000
40	A	300	CYS	0	-0.064	-0.003	24.432	0.014	0.014	0.000	0.000	0.000	0.000
41	A	301	ILE	0	-0.007	-0.008	25.839	0.013	0.013	0.000	0.000	0.000	0.000
42	A	302	ALA	0	0.040	0.021	28.831	0.009	0.009	0.000	0.000	0.000	0.000
43	A	303	LEU	0	0.012	0.013	22.346	0.007	0.007	0.000	0.000	0.000	0.000
44	A	304	ALA	0	-0.004	-0.008	24.993	0.014	0.014	0.000	0.000	0.000	0.000
45	A	305	GLN	0	-0.005	-0.011	25.893	0.006	0.006	0.000	0.000	0.000	0.000
46	A	306	LEU	0	0.040	0.020	28.079	0.005	0.005	0.000	0.000	0.000	0.000
47	A	307	LEU	0	-0.041	-0.016	22.076	0.008	0.008	0.000	0.000	0.000	0.000
48	A	308	VAL	0	-0.031	-0.019	26.032	0.009	0.009	0.000	0.000	0.000	0.000
49	A	309	GLU	-1	-0.971	-0.978	28.087	0.077	0.077	0.000	0.000	0.000	0.000
50	A	310	GLN	0	-0.053	-0.024	27.159	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	311	ASN	0	-0.032	-0.013	27.307	0.011	0.011	0.000	0.000	0.000	0.000
52	A	312	PHE	0	0.054	0.037	22.206	0.015	0.015	0.000	0.000	0.000	0.000
53	A	313	PRO	0	0.005	0.010	21.962	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	314	ALA	0	0.007	-0.005	22.144	0.016	0.016	0.000	0.000	0.000	0.000
55	A	315	ILE	0	-0.021	-0.016	22.060	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	316	ALA	0	0.037	0.035	22.701	0.003	0.003	0.000	0.000	0.000	0.000
57	A	317	ILE	0	-0.005	-0.023	21.556	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	318	HIS	0	0.000	-0.026	23.332	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	319	ARG	1	0.890	0.932	23.921	0.055	0.055	0.000	0.000	0.000	0.000
60	A	320	GLY	0	0.023	0.012	27.405	0.004	0.004	0.000	0.000	0.000	0.000
61	A	321	MET	0	-0.025	0.040	27.586	0.002	0.002	0.000	0.000	0.000	0.000
62	A	322	PRO	0	0.064	0.031	29.382	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	323	GLN	0	0.028	0.009	25.604	0.001	0.001	0.000	0.000	0.000	0.000
64	A	324	GLU	-1	-0.901	-0.941	27.734	0.025	0.025	0.000	0.000	0.000	0.000
65	A	325	GLU	-1	-0.774	-0.876	29.035	0.039	0.039	0.000	0.000	0.000	0.000
66	A	326	ARG	1	0.852	0.908	24.522	0.022	0.022	0.000	0.000	0.000	0.000
67	A	327	LEU	0	-0.002	-0.006	23.392	0.010	0.010	0.000	0.000	0.000	0.000
68	A	328	SER	0	0.007	0.018	24.876	0.016	0.016	0.000	0.000	0.000	0.000
69	A	329	ARG	1	0.861	0.898	25.025	-0.043	-0.043	0.000	0.000	0.000	0.000
70	A	330	TYR	0	-0.031	-0.048	15.893	0.020	0.020	0.000	0.000	0.000	0.000
71	A	331	GLN	0	-0.030	-0.016	21.085	0.011	0.011	0.000	0.000	0.000	0.000
72	A	332	GLN	0	0.022	0.002	22.853	0.015	0.015	0.000	0.000	0.000	0.000
73	A	333	PHE	0	-0.037	-0.011	15.091	0.015	0.015	0.000	0.000	0.000	0.000
74	A	334	LYS	1	0.811	0.897	18.135	-0.065	-0.065	0.000	0.000	0.000	0.000
75	A	335	ASP	-1	-0.840	-0.897	19.216	0.168	0.168	0.000	0.000	0.000	0.000
76	A	336	PHE	0	-0.041	-0.024	16.111	0.001	0.001	0.000	0.000	0.000	0.000
77	A	337	GLN	0	-0.048	-0.017	20.872	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	338	ARG	1	0.833	0.923	22.229	-0.150	-0.150	0.000	0.000	0.000	0.000
79	A	339	ARG	1	0.908	0.946	17.844	-0.387	-0.387	0.000	0.000	0.000	0.000
80	A	340	ILE	0	0.010	0.013	17.277	0.047	0.047	0.000	0.000	0.000	0.000
81	A	341	LEU	0	-0.022	-0.003	16.885	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	342	VAL	0	0.029	0.015	18.317	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	343	ALA	0	0.041	-0.010	19.035	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	344	THR	0	0.040	0.004	21.095	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	345	ASN	0	-0.039	-0.013	20.141	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	346	LEU	0	0.056	0.051	14.648	0.030	0.030	0.000	0.000	0.000	0.000
87	A	347	PHE	0	0.050	0.023	18.735	0.002	0.002	0.000	0.000	0.000	0.000
88	A	348	GLY	0	0.070	0.043	19.571	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	349	ARG	1	0.983	0.983	17.450	0.186	0.186	0.000	0.000	0.000	0.000
90	A	350	GLY	0	0.027	0.018	18.029	0.008	0.008	0.000	0.000	0.000	0.000
91	A	351	MET	0	-0.006	0.007	17.558	0.031	0.031	0.000	0.000	0.000	0.000
92	A	352	ASP	-1	-0.813	-0.860	14.484	0.110	0.110	0.000	0.000	0.000	0.000
93	A	353	ILE	0	0.049	0.007	11.987	0.043	0.043	0.000	0.000	0.000	0.000
94	A	354	GLU	-1	-0.800	-0.871	8.765	0.012	0.012	0.000	0.000	0.000	0.000
95	A	355	ARG	1	0.790	0.872	8.465	-0.047	-0.047	0.000	0.000	0.000	0.000
96	A	356	VAL	0	-0.066	-0.021	9.038	0.053	0.053	0.000	0.000	0.000	0.000
97	A	357	ASN	0	0.062	0.034	7.818	0.151	0.151	0.000	0.000	0.000	0.000
98	A	358	ILE	0	-0.033	-0.005	8.423	0.320	0.320	0.000	0.000	0.000	0.000
99	A	359	ALA	0	0.012	0.000	10.057	-0.135	-0.135	0.000	0.000	0.000	0.000
100	A	360	PHE	0	0.034	0.013	11.628	-0.084	-0.084	0.000	0.000	0.000	0.000
101	A	361	ASN	0	-0.006	-0.003	13.924	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	362	TYR	0	0.034	-0.009	16.827	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	363	ASP	-1	-0.777	-0.872	19.995	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	364	MET	0	0.081	0.051	17.349	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	365	PRO	0	-0.111	-0.055	16.702	0.015	0.015	0.000	0.000	0.000	0.000
106	A	366	GLU	-1	-0.821	-0.913	19.927	-0.118	-0.118	0.000	0.000	0.000	0.000
107	A	367	ASP	-1	-0.826	-0.886	21.427	-0.210	-0.210	0.000	0.000	0.000	0.000
108	A	368	SER	0	0.056	0.001	18.607	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	369	ASP	-1	-0.811	-0.864	17.406	-0.358	-0.358	0.000	0.000	0.000	0.000
110	A	370	THR	0	-0.083	-0.063	17.103	-0.036	-0.036	0.000	0.000	0.000	0.000
111	A	371	TYR	0	-0.049	-0.048	11.029	0.088	0.088	0.000	0.000	0.000	0.000
112	A	372	LEU	0	0.036	0.028	12.010	-0.060	-0.060	0.000	0.000	0.000	0.000
113	A	373	HIS	0	-0.003	-0.009	12.372	-0.116	-0.116	0.000	0.000	0.000	0.000
114	A	374	ARG	1	0.802	0.901	13.107	0.150	0.150	0.000	0.000	0.000	0.000
115	A	375	VAL	0	0.005	0.009	8.492	0.094	0.094	0.000	0.000	0.000	0.000
116	A	376	ALA	0	0.005	0.010	8.170	-0.162	-0.162	0.000	0.000	0.000	0.000
117	A	377	ARG	1	0.738	0.852	9.857	0.199	0.199	0.000	0.000	0.000	0.000
118	A	378	ALA	0	0.037	0.006	8.622	0.049	0.049	0.000	0.000	0.000	0.000
119	A	379	GLY	0	0.073	0.040	5.087	0.464	0.464	0.000	0.000	0.000	0.000
120	A	380	ARG	1	0.810	0.907	5.753	-0.258	-0.258	0.000	0.000	0.000	0.000
121	A	381	PHE	0	-0.073	-0.066	7.813	0.130	0.130	0.000	0.000	0.000	0.000
122	A	382	GLY	0	0.060	0.051	4.946	0.153	0.153	0.000	0.000	0.000	0.000
123	A	383	THR	0	-0.060	-0.019	4.034	-0.873	-0.526	0.000	-0.172	-0.176	-0.001
124	A	384	LYS	1	0.989	0.967	2.222	-8.335	-8.140	7.955	-4.827	-3.322	0.002
125	A	385	GLY	0	0.024	0.007	3.181	-2.700	-4.650	0.126	2.621	-0.797	0.009
126	A	386	LEU	0	-0.043	0.007	4.587	0.879	0.867	-0.001	-0.024	0.038	0.000
127	A	387	ALA	0	0.019	0.002	7.255	-0.144	-0.144	0.000	0.000	0.000	0.000
128	A	388	ILE	0	0.012	0.016	9.667	-0.079	-0.079	0.000	0.000	0.000	0.000
129	A	389	THR	0	0.009	0.001	13.068	0.008	0.008	0.000	0.000	0.000	0.000
130	A	390	PHE	0	-0.047	-0.021	15.917	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	391	VAL	0	0.010	0.003	19.114	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	392	SER	0	-0.071	-0.078	21.748	0.015	0.015	0.000	0.000	0.000	0.000
133	A	393	ASP	-1	-0.888	-0.933	25.521	-0.065	-0.065	0.000	0.000	0.000	0.000
134	A	394	GLU	-1	-0.847	-0.945	25.691	-0.094	-0.094	0.000	0.000	0.000	0.000
135	A	395	ASN	0	-0.065	-0.014	25.391	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	396	ASP	-1	-0.855	-0.939	22.188	-0.097	-0.097	0.000	0.000	0.000	0.000
137	A	397	ALA	0	0.035	0.010	21.490	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	398	LYS	1	0.852	0.923	22.199	0.158	0.158	0.000	0.000	0.000	0.000
139	A	399	ILE	0	-0.044	-0.023	19.701	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	400	LEU	0	-0.007	-0.016	15.966	-0.038	-0.038	0.000	0.000	0.000	0.000
141	A	401	ASN	0	-0.038	-0.028	17.732	-0.056	-0.056	0.000	0.000	0.000	0.000
142	A	402	ASP	-1	-0.761	-0.840	19.490	-0.242	-0.242	0.000	0.000	0.000	0.000
143	A	403	VAL	0	-0.049	-0.037	13.851	-0.023	-0.023	0.000	0.000	0.000	0.000
144	A	404	GLN	0	0.003	0.006	14.791	-0.094	-0.094	0.000	0.000	0.000	0.000
145	A	405	ASP	-1	-0.882	-0.945	16.369	-0.276	-0.276	0.000	0.000	0.000	0.000
146	A	406	ARG	1	0.719	0.828	18.745	0.315	0.315	0.000	0.000	0.000	0.000
147	A	407	PHE	0	-0.084	-0.049	14.215	0.003	0.003	0.000	0.000	0.000	0.000
148	A	408	GLU	-1	-0.920	-0.942	13.695	-0.532	-0.532	0.000	0.000	0.000	0.000
149	A	409	VAL	0	-0.075	-0.026	9.990	-0.103	-0.103	0.000	0.000	0.000	0.000
150	A	410	ASN	0	-0.013	-0.012	9.816	0.254	0.254	0.000	0.000	0.000	0.000
151	A	411	ILE	0	-0.026	-0.012	9.963	-0.143	-0.143	0.000	0.000	0.000	0.000
152	A	412	SER	0	0.037	0.027	11.469	0.074	0.074	0.000	0.000	0.000	0.000
153	A	413	GLU	-1	-0.788	-0.866	13.625	-0.043	-0.043	0.000	0.000	0.000	0.000
154	A	414	LEU	0	-0.020	-0.019	13.246	0.005	0.005	0.000	0.000	0.000	0.000
155	A	415	PRO	0	-0.029	0.002	13.257	0.032	0.032	0.000	0.000	0.000	0.000
156	A	425	GLU	-1	-0.786	-0.852	7.029	0.424	0.424	0.000	0.000	0.000	0.000
157	A	426	GLN	0	-0.058	-0.035	6.992	-0.099	-0.099	0.000	0.000	0.000	0.000
158	A	427	THR	0	0.005	-0.016	6.050	0.109	0.109	0.000	0.000	0.000	0.000
159	A	428	ARG	1	0.769	0.870	1.923	-1.630	-4.954	12.374	-4.452	-4.599	-0.020

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:261:GLY)