FMO DATABASE

FMODB ID: 179RZ

Calculation Name: 6EHR-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6EHR

Chain ID: F

ChEMBL ID:

UniProt ID: Q6IAA8

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

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	110
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-886769.212886
FMO2-HF: Nuclear repulsion	842022.488677
FMO2-HF: Total energy	-44746.724209
FMO2-MP2: Total energy	-44875.008781

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(F:182:GLY)

Summations of interaction energy for fragment #1(F:182: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.
1.082	3.92	0.08	-1.096	-1.822	0.001

Interaction energy analysis for fragmet #1(F:182:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.009

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	F	184	VAL	0	0.015	0.013	3.239	-0.578	1.129	0.019	-0.778	-0.948	0.001
4	F	185	GLN	0	0.040	0.016	3.945	0.647	0.951	0.000	-0.066	-0.239	0.000
5	F	186	GLN	0	-0.030	-0.006	2.975	0.443	1.270	0.061	-0.252	-0.635	0.000
6	F	187	LEU	0	0.010	-0.004	5.597	0.465	0.465	0.000	0.000	0.000	0.000
7	F	188	GLU	-1	-0.810	-0.902	8.037	-0.441	-0.441	0.000	0.000	0.000	0.000
8	F	189	MET	0	-0.018	-0.004	8.971	0.233	0.233	0.000	0.000	0.000	0.000
9	F	190	ASN	0	-0.048	-0.028	9.027	0.203	0.203	0.000	0.000	0.000	0.000
10	F	191	LEU	0	0.039	0.020	11.456	0.096	0.096	0.000	0.000	0.000	0.000
11	F	192	ARG	1	0.977	1.003	13.526	0.329	0.329	0.000	0.000	0.000	0.000
12	F	193	ASN	0	-0.082	-0.042	14.372	0.066	0.066	0.000	0.000	0.000	0.000
13	F	194	PHE	0	-0.006	-0.013	15.542	0.038	0.038	0.000	0.000	0.000	0.000
14	F	195	ALA	0	0.026	0.011	17.419	0.021	0.021	0.000	0.000	0.000	0.000
15	F	196	GLN	0	-0.006	-0.010	18.623	-0.011	-0.011	0.000	0.000	0.000	0.000
16	F	197	ILE	0	-0.052	-0.012	19.955	0.013	0.013	0.000	0.000	0.000	0.000
17	F	198	ILE	0	-0.061	-0.022	21.696	0.014	0.014	0.000	0.000	0.000	0.000
18	F	199	GLU	-1	-0.884	-0.951	24.285	-0.065	-0.065	0.000	0.000	0.000	0.000
19	F	200	ALA	0	-0.035	-0.032	22.368	-0.012	-0.012	0.000	0.000	0.000	0.000
20	F	201	ASP	-1	-0.978	-0.974	22.864	-0.122	-0.122	0.000	0.000	0.000	0.000
21	F	202	GLU	-1	-0.893	-0.957	21.210	-0.130	-0.130	0.000	0.000	0.000	0.000
22	F	203	VAL	0	-0.035	-0.019	17.288	0.019	0.019	0.000	0.000	0.000	0.000
23	F	204	LEU	0	-0.026	-0.005	17.664	-0.029	-0.029	0.000	0.000	0.000	0.000
24	F	205	LEU	0	0.010	0.003	12.106	0.025	0.025	0.000	0.000	0.000	0.000
25	F	206	PHE	0	-0.040	-0.010	15.287	-0.011	-0.011	0.000	0.000	0.000	0.000
26	F	207	GLU	-1	-0.780	-0.842	15.276	0.074	0.074	0.000	0.000	0.000	0.000
27	F	208	ARG	1	0.942	0.954	16.778	-0.119	-0.119	0.000	0.000	0.000	0.000
28	F	209	ALA	0	-0.077	-0.026	18.823	-0.004	-0.004	0.000	0.000	0.000	0.000
29	F	210	THR	0	-0.079	-0.104	19.115	-0.011	-0.011	0.000	0.000	0.000	0.000
30	F	211	PHE	0	0.029	0.002	19.848	-0.008	-0.008	0.000	0.000	0.000	0.000
31	F	212	LEU	0	0.055	0.071	15.367	-0.015	-0.015	0.000	0.000	0.000	0.000
32	F	213	VAL	0	-0.010	-0.013	15.955	0.010	0.010	0.000	0.000	0.000	0.000
33	F	214	ILE	0	-0.040	-0.005	10.210	-0.012	-0.012	0.000	0.000	0.000	0.000
34	F	215	SER	0	-0.037	-0.021	10.291	-0.066	-0.066	0.000	0.000	0.000	0.000
35	F	216	HIS	0	-0.019	-0.031	12.348	0.096	0.096	0.000	0.000	0.000	0.000
36	F	217	TYR	0	0.035	0.022	14.559	-0.068	-0.068	0.000	0.000	0.000	0.000
37	F	218	GLN	0	0.029	0.008	17.152	0.047	0.047	0.000	0.000	0.000	0.000
38	F	219	CYS	0	-0.017	0.015	20.314	-0.019	-0.019	0.000	0.000	0.000	0.000
39	F	228	PHE	0	0.035	0.016	17.977	0.007	0.007	0.000	0.000	0.000	0.000
40	F	229	GLU	-1	-0.832	-0.929	22.093	-0.082	-0.082	0.000	0.000	0.000	0.000
41	F	230	LYS	1	0.927	0.959	23.308	0.052	0.052	0.000	0.000	0.000	0.000
42	F	231	ILE	0	0.019	-0.002	23.467	0.010	0.010	0.000	0.000	0.000	0.000
43	F	232	SER	0	0.012	-0.028	21.215	0.010	0.010	0.000	0.000	0.000	0.000
44	F	233	ASN	0	0.012	-0.015	23.781	0.014	0.014	0.000	0.000	0.000	0.000
45	F	234	ILE	0	-0.018	0.005	26.828	0.006	0.006	0.000	0.000	0.000	0.000
46	F	235	ILE	0	0.036	0.032	23.955	0.005	0.005	0.000	0.000	0.000	0.000
47	F	236	LYS	1	0.922	0.976	23.502	0.010	0.010	0.000	0.000	0.000	0.000
48	F	237	GLN	0	-0.008	-0.010	27.193	0.009	0.009	0.000	0.000	0.000	0.000
49	F	238	PHE	0	0.035	0.032	30.514	0.003	0.003	0.000	0.000	0.000	0.000
50	F	239	LYS	1	1.009	1.008	24.565	-0.037	-0.037	0.000	0.000	0.000	0.000
51	F	240	LEU	0	-0.005	0.020	30.012	0.004	0.004	0.000	0.000	0.000	0.000
52	F	241	SER	0	-0.063	-0.055	31.967	0.001	0.001	0.000	0.000	0.000	0.000
53	F	242	CYS	0	-0.056	-0.034	32.761	0.000	0.000	0.000	0.000	0.000	0.000
54	F	243	SER	0	-0.048	-0.046	31.590	0.004	0.004	0.000	0.000	0.000	0.000
55	F	244	LYS	1	0.887	0.961	34.113	-0.006	-0.006	0.000	0.000	0.000	0.000
56	F	245	LEU	0	-0.030	0.003	37.375	0.000	0.000	0.000	0.000	0.000	0.000
57	F	246	ALA	0	0.029	0.012	37.320	0.002	0.002	0.000	0.000	0.000	0.000
58	F	247	ALA	0	0.000	-0.007	35.433	0.000	0.000	0.000	0.000	0.000	0.000
59	F	248	SER	0	-0.031	-0.011	30.010	-0.001	-0.001	0.000	0.000	0.000	0.000
60	F	249	PHE	0	-0.008	-0.009	26.324	-0.001	-0.001	0.000	0.000	0.000	0.000
61	F	250	GLN	0	0.005	0.006	27.647	0.009	0.009	0.000	0.000	0.000	0.000
62	F	251	SER	0	0.030	0.010	26.684	0.001	0.001	0.000	0.000	0.000	0.000
63	F	252	MET	0	-0.050	-0.024	28.466	0.000	0.000	0.000	0.000	0.000	0.000
64	F	253	GLU	-1	-0.776	-0.860	29.006	-0.017	-0.017	0.000	0.000	0.000	0.000
65	F	254	VAL	0	-0.055	-0.009	30.943	0.002	0.002	0.000	0.000	0.000	0.000
66	F	255	ARG	1	0.899	0.957	32.022	0.023	0.023	0.000	0.000	0.000	0.000
67	F	256	ASN	0	-0.014	0.001	34.629	0.004	0.004	0.000	0.000	0.000	0.000
68	F	257	SER	0	0.012	-0.013	36.632	0.000	0.000	0.000	0.000	0.000	0.000
69	F	258	ASN	0	-0.044	-0.022	35.583	0.001	0.001	0.000	0.000	0.000	0.000
70	F	259	PHE	0	0.035	0.011	29.680	-0.004	-0.004	0.000	0.000	0.000	0.000
71	F	260	ALA	0	0.025	0.021	30.520	0.006	0.006	0.000	0.000	0.000	0.000
72	F	261	ALA	0	0.007	0.021	27.491	-0.007	-0.007	0.000	0.000	0.000	0.000
73	F	262	PHE	0	-0.019	-0.010	25.850	0.008	0.008	0.000	0.000	0.000	0.000
74	F	263	ILE	0	-0.003	-0.009	23.853	-0.005	-0.005	0.000	0.000	0.000	0.000
75	F	264	ASP	-1	-0.838	-0.925	23.456	0.030	0.030	0.000	0.000	0.000	0.000
76	F	265	ILE	0	-0.018	-0.010	21.373	-0.003	-0.003	0.000	0.000	0.000	0.000
77	F	266	PHE	0	-0.009	0.019	15.202	0.006	0.006	0.000	0.000	0.000	0.000
78	F	267	THR	0	0.078	0.080	14.539	-0.004	-0.004	0.000	0.000	0.000	0.000
79	F	268	SER	0	0.011	0.002	16.592	-0.014	-0.014	0.000	0.000	0.000	0.000
80	F	269	ASN	0	-0.053	-0.035	13.101	-0.010	-0.010	0.000	0.000	0.000	0.000
81	F	270	THR	0	-0.009	-0.053	13.472	-0.012	-0.012	0.000	0.000	0.000	0.000
82	F	271	TYR	0	-0.027	-0.014	16.864	0.010	0.010	0.000	0.000	0.000	0.000
83	F	272	VAL	0	0.003	0.019	17.989	-0.013	-0.013	0.000	0.000	0.000	0.000
84	F	273	MET	0	-0.015	-0.011	19.786	0.012	0.012	0.000	0.000	0.000	0.000
85	F	274	VAL	0	0.013	0.015	21.295	-0.016	-0.016	0.000	0.000	0.000	0.000
86	F	275	VAL	0	0.011	-0.002	23.255	0.014	0.014	0.000	0.000	0.000	0.000
87	F	276	MET	0	-0.024	-0.011	25.446	-0.010	-0.010	0.000	0.000	0.000	0.000
88	F	277	SER	0	0.037	0.004	28.023	0.006	0.006	0.000	0.000	0.000	0.000
89	F	278	ASP	-1	-0.786	-0.823	30.013	-0.047	-0.047	0.000	0.000	0.000	0.000
90	F	279	PRO	0	-0.053	-0.038	32.118	0.003	0.003	0.000	0.000	0.000	0.000
91	F	280	SER	0	-0.109	-0.112	34.044	0.005	0.005	0.000	0.000	0.000	0.000
92	F	281	ILE	0	0.041	0.032	29.829	0.004	0.004	0.000	0.000	0.000	0.000
93	F	282	PRO	0	-0.017	-0.018	33.487	0.002	0.002	0.000	0.000	0.000	0.000
94	F	283	SER	0	0.020	-0.038	31.947	-0.003	-0.003	0.000	0.000	0.000	0.000
95	F	284	ALA	0	-0.007	0.000	31.061	0.001	0.001	0.000	0.000	0.000	0.000
96	F	285	ALA	0	0.013	0.012	30.416	0.003	0.003	0.000	0.000	0.000	0.000
97	F	286	THR	0	0.054	0.023	26.050	-0.002	-0.002	0.000	0.000	0.000	0.000
98	F	287	LEU	0	-0.004	-0.006	26.205	0.001	0.001	0.000	0.000	0.000	0.000
99	F	288	ILE	0	-0.025	-0.010	26.820	0.008	0.008	0.000	0.000	0.000	0.000
100	F	289	ASN	0	0.034	0.023	23.526	0.011	0.011	0.000	0.000	0.000	0.000
101	F	290	ILE	0	0.018	0.015	22.052	0.004	0.004	0.000	0.000	0.000	0.000
102	F	291	ARG	1	0.910	0.952	21.951	-0.025	-0.025	0.000	0.000	0.000	0.000
103	F	292	ASN	0	-0.019	-0.023	22.822	0.020	0.020	0.000	0.000	0.000	0.000
104	F	293	ALA	0	0.024	0.017	18.038	0.013	0.013	0.000	0.000	0.000	0.000
105	F	294	ARG	1	0.866	0.937	17.550	-0.042	-0.042	0.000	0.000	0.000	0.000
106	F	295	LYS	1	0.929	0.954	18.076	-0.076	-0.076	0.000	0.000	0.000	0.000
107	F	296	HIS	0	-0.013	0.014	13.366	0.038	0.038	0.000	0.000	0.000	0.000
108	F	297	PHE	0	-0.011	-0.029	12.246	0.042	0.042	0.000	0.000	0.000	0.000
109	F	298	GLU	-1	-1.007	-0.986	13.011	0.277	0.277	0.000	0.000	0.000	0.000
110	F	299	LYS	1	0.900	0.967	8.552	-0.300	-0.300	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(F:182:GLY)