FMO DATABASE

FMODB ID: 6Y5VZ

Calculation Name: 5EPW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EPW

Chain ID: A

ChEMBL ID:

UniProt ID: Q6Q1R8

Base Structure: X-ray

Registration Date: 2023-09-23

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	104
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-736676.23171
FMO2-HF: Nuclear repulsion	695244.103381
FMO2-HF: Total energy	-41432.128329
FMO2-MP2: Total energy	-41553.12141

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:228:PRO)

Summations of interaction energy for fragment #1(A:228:PRO)

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.
-1.232	0.968	0.059	-0.869	-1.39	0.003

Interaction energy analysis for fragmet #1(A:228:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : -0.016

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	230	GLN	0	0.121	0.041	3.862	-1.507	0.021	-0.011	-0.724	-0.793	0.003
4	A	231	LEU	0	-0.028	-0.030	6.302	0.209	0.209	0.000	0.000	0.000	0.000
5	A	232	LYS	1	0.844	0.929	3.250	-1.070	-0.398	0.070	-0.145	-0.597	0.000
6	A	233	LYS	1	0.853	0.939	5.017	1.760	1.760	0.000	0.000	0.000	0.000
7	A	234	PRO	0	0.037	0.011	6.858	0.148	0.148	0.000	0.000	0.000	0.000
8	A	235	ARG	1	0.923	0.948	10.528	0.095	0.095	0.000	0.000	0.000	0.000
9	A	236	TRP	0	0.071	0.025	12.596	-0.056	-0.056	0.000	0.000	0.000	0.000
10	A	237	LYS	1	0.957	0.980	9.850	0.564	0.564	0.000	0.000	0.000	0.000
11	A	238	ARG	1	0.793	0.917	8.712	0.270	0.270	0.000	0.000	0.000	0.000
12	A	239	VAL	0	0.013	-0.001	9.697	0.122	0.122	0.000	0.000	0.000	0.000
13	A	240	PRO	0	-0.009	0.004	10.673	-0.109	-0.109	0.000	0.000	0.000	0.000
14	A	241	THR	0	0.012	-0.017	10.137	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	242	ARG	1	0.873	0.910	12.693	0.059	0.059	0.000	0.000	0.000	0.000
16	A	243	GLU	-1	-0.904	-0.917	9.407	-0.183	-0.183	0.000	0.000	0.000	0.000
17	A	244	GLU	-1	-0.752	-0.846	6.892	-0.761	-0.761	0.000	0.000	0.000	0.000
18	A	245	ASN	0	0.108	0.075	10.929	-0.144	-0.144	0.000	0.000	0.000	0.000
19	A	246	VAL	0	0.023	0.003	14.036	-0.038	-0.038	0.000	0.000	0.000	0.000
20	A	247	ILE	0	-0.008	-0.009	16.396	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	248	GLN	0	-0.029	-0.007	11.443	-0.030	-0.030	0.000	0.000	0.000	0.000
22	A	249	CYS	0	-0.066	-0.010	11.181	-0.082	-0.082	0.000	0.000	0.000	0.000
23	A	250	PHE	0	-0.057	-0.030	12.423	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	251	GLY	0	0.063	0.040	15.649	0.030	0.030	0.000	0.000	0.000	0.000
25	A	252	PRO	0	0.022	0.011	18.659	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	253	ARG	1	0.820	0.918	19.928	0.112	0.112	0.000	0.000	0.000	0.000
27	A	254	ASP	-1	-0.719	-0.840	24.627	-0.061	-0.061	0.000	0.000	0.000	0.000
28	A	255	PHE	0	0.038	0.004	27.186	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	256	ASN	0	-0.041	-0.017	25.951	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	257	HIS	1	0.754	0.845	22.249	0.088	0.088	0.000	0.000	0.000	0.000
31	A	258	ASN	0	0.060	0.018	24.220	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	259	MET	0	-0.017	0.018	23.812	0.011	0.011	0.000	0.000	0.000	0.000
33	A	260	GLY	0	0.011	0.012	23.516	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	261	ASP	-1	-0.768	-0.864	24.771	-0.081	-0.081	0.000	0.000	0.000	0.000
35	A	262	SER	0	0.017	-0.013	24.173	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	263	ASP	-1	-0.861	-0.916	22.578	-0.097	-0.097	0.000	0.000	0.000	0.000
37	A	264	LEU	0	0.019	-0.012	20.968	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	265	VAL	0	-0.056	-0.029	19.547	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	266	GLN	0	-0.013	0.004	18.720	0.002	0.002	0.000	0.000	0.000	0.000
40	A	267	ASN	0	0.007	-0.014	16.842	0.022	0.022	0.000	0.000	0.000	0.000
41	A	268	GLY	0	0.008	0.011	15.871	-0.041	-0.041	0.000	0.000	0.000	0.000
42	A	269	VAL	0	-0.036	-0.031	14.092	0.026	0.026	0.000	0.000	0.000	0.000
43	A	270	ASP	-1	-0.858	-0.919	14.306	-0.281	-0.281	0.000	0.000	0.000	0.000
44	A	271	ALA	0	-0.010	0.011	17.437	0.038	0.038	0.000	0.000	0.000	0.000
45	A	272	LYS	1	0.864	0.917	19.549	0.132	0.132	0.000	0.000	0.000	0.000
46	A	273	GLY	0	0.018	0.013	23.551	0.003	0.003	0.000	0.000	0.000	0.000
47	A	274	PHE	0	-0.007	-0.006	18.757	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	275	PRO	0	0.005	-0.010	21.967	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	276	GLN	0	0.026	0.007	23.675	0.000	0.000	0.000	0.000	0.000	0.000
50	A	277	LEU	0	-0.049	-0.019	24.541	0.008	0.008	0.000	0.000	0.000	0.000
51	A	278	ALA	0	0.010	0.000	22.147	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	279	GLU	-1	-0.901	-0.944	23.949	-0.144	-0.144	0.000	0.000	0.000	0.000
53	A	280	LEU	0	-0.087	-0.039	26.818	0.013	0.013	0.000	0.000	0.000	0.000
54	A	281	ILE	0	-0.020	0.002	21.544	0.003	0.003	0.000	0.000	0.000	0.000
55	A	282	PRO	0	-0.010	0.021	24.074	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	283	ASN	0	0.025	0.005	22.302	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	284	GLN	0	0.043	-0.006	15.871	0.015	0.015	0.000	0.000	0.000	0.000
58	A	285	ALA	0	0.019	0.023	21.657	0.010	0.010	0.000	0.000	0.000	0.000
59	A	286	ALA	0	0.016	0.005	24.869	0.013	0.013	0.000	0.000	0.000	0.000
60	A	287	LEU	0	-0.020	-0.009	21.149	0.008	0.008	0.000	0.000	0.000	0.000
61	A	288	PHE	0	-0.018	0.005	23.732	0.009	0.009	0.000	0.000	0.000	0.000
62	A	289	PHE	0	-0.035	-0.020	25.597	0.008	0.008	0.000	0.000	0.000	0.000
63	A	290	ASP	-1	-0.885	-0.920	28.880	-0.117	-0.117	0.000	0.000	0.000	0.000
64	A	291	SER	0	-0.040	-0.042	26.891	0.002	0.002	0.000	0.000	0.000	0.000
65	A	292	GLU	-1	-0.890	-0.893	29.791	-0.096	-0.096	0.000	0.000	0.000	0.000
66	A	293	VAL	0	-0.017	-0.021	26.375	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	294	SER	0	-0.020	-0.016	28.368	0.007	0.007	0.000	0.000	0.000	0.000
68	A	295	THR	0	-0.030	-0.032	26.329	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	296	ASP	-1	-0.901	-0.939	27.390	-0.059	-0.059	0.000	0.000	0.000	0.000
70	A	297	GLU	-1	-0.953	-0.972	27.039	-0.070	-0.070	0.000	0.000	0.000	0.000
71	A	298	VAL	0	-0.042	-0.030	24.690	0.006	0.006	0.000	0.000	0.000	0.000
72	A	299	GLY	0	-0.011	-0.007	24.811	0.000	0.000	0.000	0.000	0.000	0.000
73	A	300	ASP	-1	-0.935	-0.962	21.820	-0.047	-0.047	0.000	0.000	0.000	0.000
74	A	301	ASN	0	-0.091	-0.054	20.044	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	302	VAL	0	0.032	0.030	22.484	0.007	0.007	0.000	0.000	0.000	0.000
76	A	303	GLN	0	-0.060	-0.025	22.538	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	304	ILE	0	0.000	-0.012	21.345	0.002	0.002	0.000	0.000	0.000	0.000
78	A	305	THR	0	-0.029	-0.006	23.150	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	306	TYR	0	0.023	0.002	21.828	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	307	THR	0	-0.052	-0.039	26.211	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	308	TYR	0	-0.058	-0.064	26.946	0.003	0.003	0.000	0.000	0.000	0.000
82	A	309	LYS	1	0.902	0.949	28.990	0.098	0.098	0.000	0.000	0.000	0.000
83	A	310	MET	0	0.046	0.044	29.869	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	311	LEU	0	-0.016	-0.011	33.193	0.006	0.006	0.000	0.000	0.000	0.000
85	A	312	VAL	0	-0.003	-0.004	33.290	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	313	ALA	0	0.024	0.022	36.515	0.005	0.005	0.000	0.000	0.000	0.000
87	A	314	LYS	1	0.990	0.965	38.633	0.056	0.056	0.000	0.000	0.000	0.000
88	A	315	ASP	-1	-0.837	-0.911	40.515	-0.072	-0.072	0.000	0.000	0.000	0.000
89	A	316	ASN	0	0.007	0.011	33.780	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	317	LYS	1	0.873	0.909	35.421	0.077	0.077	0.000	0.000	0.000	0.000
91	A	318	ASN	0	0.038	0.031	30.811	0.009	0.009	0.000	0.000	0.000	0.000
92	A	319	LEU	0	-0.007	0.010	32.170	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	320	PRO	0	0.009	-0.004	33.802	0.000	0.000	0.000	0.000	0.000	0.000
94	A	321	LYS	1	0.942	0.972	28.530	0.093	0.093	0.000	0.000	0.000	0.000
95	A	322	PHE	0	0.042	0.005	26.380	0.000	0.000	0.000	0.000	0.000	0.000
96	A	323	ILE	0	-0.007	-0.014	30.387	0.000	0.000	0.000	0.000	0.000	0.000
97	A	324	GLU	-1	-0.878	-0.927	31.468	-0.071	-0.071	0.000	0.000	0.000	0.000
98	A	325	GLN	0	0.017	-0.005	26.457	0.001	0.001	0.000	0.000	0.000	0.000
99	A	326	ILE	0	0.031	0.013	28.380	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	327	SER	0	0.014	0.018	29.105	0.005	0.005	0.000	0.000	0.000	0.000
101	A	328	ALA	0	0.021	0.036	28.259	0.009	0.009	0.000	0.000	0.000	0.000
102	A	329	PHE	0	-0.024	-0.011	27.401	0.006	0.006	0.000	0.000	0.000	0.000
103	A	330	THR	0	-0.075	-0.039	29.406	0.007	0.007	0.000	0.000	0.000	0.000
104	A	331	LYS	1	0.801	0.896	32.640	0.073	0.073	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:228:PRO)