FMO DATABASE

FMODB ID: 4JLVN

Calculation Name: 5T3W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5T3W

Chain ID: A

ChEMBL ID:

UniProt ID: P27588

Base Structure: X-ray

Registration Date: 2023-09-22

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	137
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1148297.653445
FMO2-HF: Nuclear repulsion	1094267.926313
FMO2-HF: Total energy	-54029.727133
FMO2-MP2: Total energy	-54186.704931

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:121:VAL)

Summations of interaction energy for fragment #1(A:121:VAL)

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.
-0.253	1.363	-0.008	-0.807	-0.802	0.003

Interaction energy analysis for fragmet #1(A:121:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.018

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	123	LEU	0	-0.042	-0.023	3.710	-0.096	1.520	-0.008	-0.807	-0.802	0.003
4	A	124	PRO	0	-0.016	0.000	6.167	0.383	0.383	0.000	0.000	0.000	0.000
5	A	125	PRO	0	0.008	0.001	9.321	0.080	0.080	0.000	0.000	0.000	0.000
6	A	126	PRO	0	0.006	0.001	12.690	0.038	0.038	0.000	0.000	0.000	0.000
7	A	127	PRO	0	0.002	-0.014	14.253	0.010	0.010	0.000	0.000	0.000	0.000
8	A	128	LEU	0	-0.005	0.012	16.953	0.022	0.022	0.000	0.000	0.000	0.000
9	A	129	TYR	0	-0.009	-0.008	19.174	0.030	0.030	0.000	0.000	0.000	0.000
10	A	130	ALA	0	-0.004	0.005	23.430	0.000	0.000	0.000	0.000	0.000	0.000
11	A	147	ASP	-1	-0.918	-0.972	33.188	0.074	0.074	0.000	0.000	0.000	0.000
12	A	148	VAL	0	0.024	0.015	27.097	0.010	0.010	0.000	0.000	0.000	0.000
13	A	149	LEU	0	-0.011	0.018	26.443	0.001	0.001	0.000	0.000	0.000	0.000
14	A	150	THR	0	-0.012	-0.011	24.597	0.025	0.025	0.000	0.000	0.000	0.000
15	A	151	LEU	0	0.016	-0.008	20.396	0.003	0.003	0.000	0.000	0.000	0.000
16	A	152	GLU	-1	-0.847	-0.906	24.073	0.098	0.098	0.000	0.000	0.000	0.000
17	A	153	ASN	0	0.039	-0.002	27.322	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	154	LEU	0	-0.039	-0.015	23.758	0.001	0.001	0.000	0.000	0.000	0.000
19	A	155	GLY	0	0.048	0.018	27.239	0.001	0.001	0.000	0.000	0.000	0.000
20	A	156	HIS	0	-0.029	-0.024	28.433	0.000	0.000	0.000	0.000	0.000	0.000
21	A	157	ILE	0	-0.013	-0.013	29.767	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	158	LEU	0	-0.016	0.004	26.767	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	159	SER	0	0.008	0.008	31.418	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	160	TYR	0	-0.029	-0.018	33.773	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	161	LEU	0	0.003	0.001	33.264	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	162	HIS	0	0.019	0.031	34.472	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	163	ARG	1	0.840	0.922	35.759	-0.107	-0.107	0.000	0.000	0.000	0.000
28	A	164	SER	0	0.002	-0.003	39.328	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	165	GLU	-1	-0.837	-0.900	40.371	0.083	0.083	0.000	0.000	0.000	0.000
30	A	166	ILE	0	0.019	0.002	36.675	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	167	GLY	0	-0.009	-0.004	40.810	0.000	0.000	0.000	0.000	0.000	0.000
32	A	168	LYS	1	0.752	0.856	43.316	-0.079	-0.079	0.000	0.000	0.000	0.000
33	A	169	LEU	0	-0.011	0.013	39.902	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	170	ASP	-1	-0.784	-0.832	42.863	0.089	0.089	0.000	0.000	0.000	0.000
35	A	171	GLU	-1	-0.779	-0.888	41.526	0.103	0.103	0.000	0.000	0.000	0.000
36	A	172	THR	0	-0.001	-0.026	39.609	0.006	0.006	0.000	0.000	0.000	0.000
37	A	173	SER	0	-0.021	-0.048	38.186	0.008	0.008	0.000	0.000	0.000	0.000
38	A	174	LEU	0	-0.029	0.000	37.622	0.007	0.007	0.000	0.000	0.000	0.000
39	A	175	ARG	1	0.820	0.889	30.563	-0.154	-0.154	0.000	0.000	0.000	0.000
40	A	176	ALA	0	0.016	0.016	33.841	0.012	0.012	0.000	0.000	0.000	0.000
41	A	177	ALA	0	0.066	0.038	32.754	0.011	0.011	0.000	0.000	0.000	0.000
42	A	178	LEU	0	0.009	0.023	31.441	0.011	0.011	0.000	0.000	0.000	0.000
43	A	179	SER	0	-0.018	-0.014	29.300	0.013	0.013	0.000	0.000	0.000	0.000
44	A	180	LEU	0	-0.015	-0.010	27.953	0.018	0.018	0.000	0.000	0.000	0.000
45	A	181	THR	0	0.025	-0.003	27.870	0.013	0.013	0.000	0.000	0.000	0.000
46	A	182	CYS	0	-0.037	-0.021	26.409	0.017	0.017	0.000	0.000	0.000	0.000
47	A	183	ALA	0	-0.073	-0.037	23.748	0.031	0.031	0.000	0.000	0.000	0.000
48	A	184	GLY	0	0.045	0.018	22.986	0.024	0.024	0.000	0.000	0.000	0.000
49	A	185	ILE	0	0.046	0.011	23.370	0.024	0.024	0.000	0.000	0.000	0.000
50	A	186	ARG	1	0.804	0.907	20.001	-0.269	-0.269	0.000	0.000	0.000	0.000
51	A	187	LYS	1	0.883	0.959	18.797	-0.292	-0.292	0.000	0.000	0.000	0.000
52	A	188	THR	0	-0.037	-0.012	19.061	0.021	0.021	0.000	0.000	0.000	0.000
53	A	189	ASN	0	0.024	0.018	16.935	0.052	0.052	0.000	0.000	0.000	0.000
54	A	190	ARG	1	0.909	0.932	13.991	-0.771	-0.771	0.000	0.000	0.000	0.000
55	A	191	SER	0	-0.028	-0.011	18.634	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	192	LEU	0	0.068	0.035	20.274	-0.034	-0.034	0.000	0.000	0.000	0.000
57	A	193	ILE	0	0.005	0.006	21.145	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	194	ASN	0	-0.062	-0.026	23.361	-0.038	-0.038	0.000	0.000	0.000	0.000
59	A	195	THR	0	0.101	0.044	26.301	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	196	MET	0	-0.041	-0.002	24.950	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	197	THR	0	-0.009	-0.012	28.399	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	198	GLU	-1	-0.917	-0.944	30.388	0.158	0.158	0.000	0.000	0.000	0.000
63	A	199	LEU	0	0.023	0.014	31.636	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	200	HIS	0	0.013	0.028	32.302	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	201	MET	0	-0.058	-0.011	34.166	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	202	ASN	0	-0.037	-0.029	35.515	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	203	HIS	1	0.813	0.903	36.990	-0.132	-0.132	0.000	0.000	0.000	0.000
68	A	204	GLU	-1	-0.893	-0.945	37.369	0.119	0.119	0.000	0.000	0.000	0.000
69	A	205	ASN	0	-0.074	-0.032	40.006	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	206	LEU	0	-0.002	0.010	37.579	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	207	PRO	0	0.022	0.009	40.524	0.002	0.002	0.000	0.000	0.000	0.000
72	A	208	GLN	0	0.082	0.023	36.510	0.012	0.012	0.000	0.000	0.000	0.000
73	A	209	ASP	-1	-0.876	-0.921	37.474	0.130	0.130	0.000	0.000	0.000	0.000
74	A	210	GLN	0	-0.034	-0.036	37.679	0.010	0.010	0.000	0.000	0.000	0.000
75	A	211	ASN	0	-0.003	-0.005	32.583	0.019	0.019	0.000	0.000	0.000	0.000
76	A	212	GLY	0	0.004	0.003	32.039	0.014	0.014	0.000	0.000	0.000	0.000
77	A	213	VAL	0	0.047	0.025	31.552	0.015	0.015	0.000	0.000	0.000	0.000
78	A	214	ILE	0	0.047	0.029	31.487	0.011	0.011	0.000	0.000	0.000	0.000
79	A	215	LYS	1	0.961	0.982	25.803	-0.266	-0.266	0.000	0.000	0.000	0.000
80	A	216	GLN	0	-0.021	0.000	27.356	0.016	0.016	0.000	0.000	0.000	0.000
81	A	217	THR	0	-0.040	-0.016	27.757	0.010	0.010	0.000	0.000	0.000	0.000
82	A	218	TYR	0	0.015	-0.027	25.867	0.017	0.017	0.000	0.000	0.000	0.000
83	A	219	THR	0	-0.064	-0.057	23.134	0.025	0.025	0.000	0.000	0.000	0.000
84	A	220	GLY	0	0.007	0.007	22.839	0.032	0.032	0.000	0.000	0.000	0.000
85	A	221	ILE	0	-0.001	-0.013	24.186	0.011	0.011	0.000	0.000	0.000	0.000
86	A	222	HIS	0	0.007	-0.003	16.868	0.037	0.037	0.000	0.000	0.000	0.000
87	A	223	LEU	0	-0.054	-0.033	18.024	0.055	0.055	0.000	0.000	0.000	0.000
88	A	224	ASP	-1	-0.815	-0.892	20.185	0.287	0.287	0.000	0.000	0.000	0.000
89	A	225	LYS	1	0.910	0.952	16.323	-0.522	-0.522	0.000	0.000	0.000	0.000
90	A	226	GLY	0	0.025	0.013	21.083	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	227	GLY	0	0.007	0.017	23.717	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	228	GLN	0	-0.021	-0.012	23.807	-0.032	-0.032	0.000	0.000	0.000	0.000
93	A	229	PHE	0	0.009	0.002	26.039	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	230	GLU	-1	-0.756	-0.872	27.400	0.199	0.199	0.000	0.000	0.000	0.000
95	A	231	ALA	0	-0.027	-0.017	29.253	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	232	ALA	0	0.004	0.000	30.844	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	233	LEU	0	-0.010	0.001	31.014	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	234	TRP	0	-0.021	-0.029	33.354	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	235	GLN	0	-0.047	-0.023	35.394	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	236	GLY	0	0.000	0.013	36.328	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	237	TRP	0	-0.032	-0.017	34.722	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	238	ASP	-1	-0.782	-0.851	38.733	0.108	0.108	0.000	0.000	0.000	0.000
103	A	239	LYS	1	0.879	0.894	40.397	-0.095	-0.095	0.000	0.000	0.000	0.000
104	A	240	ARG	1	0.948	0.998	41.150	-0.090	-0.090	0.000	0.000	0.000	0.000
105	A	241	SER	0	0.011	-0.030	39.334	0.002	0.002	0.000	0.000	0.000	0.000
106	A	242	ILE	0	-0.018	-0.002	35.665	0.007	0.007	0.000	0.000	0.000	0.000
107	A	243	SER	0	-0.068	-0.037	36.802	0.003	0.003	0.000	0.000	0.000	0.000
108	A	244	LEU	0	0.021	0.006	38.415	0.001	0.001	0.000	0.000	0.000	0.000
109	A	245	PHE	0	0.003	0.003	29.843	0.003	0.003	0.000	0.000	0.000	0.000
110	A	246	VAL	0	0.029	0.003	32.979	0.008	0.008	0.000	0.000	0.000	0.000
111	A	247	GLN	0	0.046	0.015	33.970	0.002	0.002	0.000	0.000	0.000	0.000
112	A	248	ALA	0	0.008	0.020	35.502	0.000	0.000	0.000	0.000	0.000	0.000
113	A	249	ALA	0	0.019	0.002	30.123	0.005	0.005	0.000	0.000	0.000	0.000
114	A	250	LEU	0	-0.037	-0.018	30.745	0.008	0.008	0.000	0.000	0.000	0.000
115	A	251	TYR	0	-0.026	-0.020	32.516	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	252	VAL	0	-0.021	-0.005	28.919	0.000	0.000	0.000	0.000	0.000	0.000
117	A	253	MET	0	-0.049	-0.025	26.705	0.013	0.013	0.000	0.000	0.000	0.000
118	A	254	ASN	0	-0.067	-0.026	28.762	0.003	0.003	0.000	0.000	0.000	0.000
119	A	255	ASN	0	-0.073	-0.048	30.850	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	256	ILE	0	-0.021	0.006	25.749	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	257	PRO	0	0.024	0.017	24.287	0.005	0.005	0.000	0.000	0.000	0.000
122	A	258	CYS	0	-0.007	-0.010	20.915	0.010	0.010	0.000	0.000	0.000	0.000
123	A	259	GLU	-1	-0.787	-0.899	16.937	0.554	0.554	0.000	0.000	0.000	0.000
124	A	260	SER	0	-0.036	-0.031	18.245	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	261	SER	0	0.002	0.001	15.264	-0.038	-0.038	0.000	0.000	0.000	0.000
126	A	262	ILE	0	0.065	0.024	17.818	-0.032	-0.032	0.000	0.000	0.000	0.000
127	A	263	SER	0	0.011	0.003	16.270	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	264	VAL	0	0.000	0.018	16.265	-0.033	-0.033	0.000	0.000	0.000	0.000
129	A	265	GLN	0	-0.009	-0.003	19.026	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	266	ALA	0	0.050	0.025	21.983	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	267	SER	0	-0.045	-0.042	19.666	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	268	TYR	0	-0.034	-0.010	22.014	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	269	ASP	-1	-0.861	-0.949	24.279	0.104	0.104	0.000	0.000	0.000	0.000
134	A	270	HIS	0	-0.094	-0.040	24.913	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	271	PHE	0	-0.064	-0.031	23.091	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	272	ILE	0	-0.048	0.000	28.384	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	273	LEU	0	-0.053	-0.022	30.111	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:121:VAL)