FMO DATABASE

FMODB ID: 85QLY

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-891157.729867
FMO2-HF: Nuclear repulsion	846410.141266
FMO2-HF: Total energy	-44747.588601
FMO2-MP2: Total energy	-44875.850457

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.
-1.041	1.911	0.284	-1.224	-2.011	0.004

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 : 0.058 / q_NPA : 0.017

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	0.028	0.015	3.825	-0.149	1.079	0.002	-0.570	-0.659	0.001
4	F	185	GLN	0	0.016	0.017	3.802	0.690	1.103	0.000	-0.123	-0.289	0.000
5	F	186	GLN	0	-0.012	-0.005	2.885	-1.369	-0.186	0.283	-0.521	-0.946	0.003
6	F	187	LEU	0	0.000	0.007	5.373	0.121	0.249	-0.001	-0.010	-0.117	0.000
7	F	188	GLU	-1	-0.721	-0.831	8.226	-0.369	-0.369	0.000	0.000	0.000	0.000
8	F	189	MET	0	0.002	0.002	8.741	0.174	0.174	0.000	0.000	0.000	0.000
9	F	190	ASN	0	-0.035	-0.013	8.267	0.213	0.213	0.000	0.000	0.000	0.000
10	F	191	LEU	0	0.003	0.008	11.204	0.049	0.049	0.000	0.000	0.000	0.000
11	F	192	ARG	1	0.933	0.970	13.380	0.199	0.199	0.000	0.000	0.000	0.000
12	F	193	ASN	0	-0.085	-0.043	13.877	0.048	0.048	0.000	0.000	0.000	0.000
13	F	194	PHE	0	0.020	-0.007	15.294	0.015	0.015	0.000	0.000	0.000	0.000
14	F	195	ALA	0	0.025	0.009	17.281	0.004	0.004	0.000	0.000	0.000	0.000
15	F	196	GLN	0	0.017	0.008	18.730	-0.022	-0.022	0.000	0.000	0.000	0.000
16	F	197	ILE	0	-0.067	-0.014	18.802	0.005	0.005	0.000	0.000	0.000	0.000
17	F	198	ILE	0	-0.043	-0.021	21.824	0.008	0.008	0.000	0.000	0.000	0.000
18	F	199	GLU	-1	-0.890	-0.934	24.279	-0.011	-0.011	0.000	0.000	0.000	0.000
19	F	200	ALA	0	-0.067	-0.054	21.812	-0.012	-0.012	0.000	0.000	0.000	0.000
20	F	201	ASP	-1	-0.845	-0.901	22.188	-0.080	-0.080	0.000	0.000	0.000	0.000
21	F	202	GLU	-1	-0.902	-0.960	20.916	-0.103	-0.103	0.000	0.000	0.000	0.000
22	F	203	VAL	0	-0.030	-0.019	17.338	0.024	0.024	0.000	0.000	0.000	0.000
23	F	204	LEU	0	0.004	0.016	17.287	-0.031	-0.031	0.000	0.000	0.000	0.000
24	F	205	LEU	0	-0.005	-0.001	11.775	0.038	0.038	0.000	0.000	0.000	0.000
25	F	206	PHE	0	0.008	0.002	15.313	-0.033	-0.033	0.000	0.000	0.000	0.000
26	F	207	GLU	-1	-0.785	-0.869	15.112	0.043	0.043	0.000	0.000	0.000	0.000
27	F	208	ARG	1	0.883	0.915	16.571	-0.136	-0.136	0.000	0.000	0.000	0.000
28	F	209	ALA	0	-0.047	-0.017	18.954	-0.004	-0.004	0.000	0.000	0.000	0.000
29	F	210	THR	0	-0.062	-0.070	19.343	-0.010	-0.010	0.000	0.000	0.000	0.000
30	F	211	PHE	0	0.022	-0.006	19.642	-0.009	-0.009	0.000	0.000	0.000	0.000
31	F	212	LEU	0	0.019	0.041	15.463	-0.010	-0.010	0.000	0.000	0.000	0.000
32	F	213	VAL	0	0.009	-0.002	15.314	0.020	0.020	0.000	0.000	0.000	0.000
33	F	214	ILE	0	-0.064	-0.026	9.962	-0.023	-0.023	0.000	0.000	0.000	0.000
34	F	215	SER	0	-0.068	-0.072	10.169	-0.087	-0.087	0.000	0.000	0.000	0.000
35	F	216	HIS	0	-0.022	-0.028	12.216	0.129	0.129	0.000	0.000	0.000	0.000
36	F	217	TYR	0	0.031	0.018	14.182	-0.059	-0.059	0.000	0.000	0.000	0.000
37	F	218	GLN	0	-0.011	-0.011	16.884	0.034	0.034	0.000	0.000	0.000	0.000
38	F	219	CYS	0	-0.037	0.006	20.366	-0.018	-0.018	0.000	0.000	0.000	0.000
39	F	228	PHE	0	0.022	0.001	17.630	0.007	0.007	0.000	0.000	0.000	0.000
40	F	229	GLU	-1	-0.797	-0.903	22.522	-0.089	-0.089	0.000	0.000	0.000	0.000
41	F	230	LYS	1	0.929	0.955	23.363	0.059	0.059	0.000	0.000	0.000	0.000
42	F	231	ILE	0	0.032	0.014	23.610	0.009	0.009	0.000	0.000	0.000	0.000
43	F	232	SER	0	0.007	-0.005	21.388	0.011	0.011	0.000	0.000	0.000	0.000
44	F	233	ASN	0	0.009	-0.010	23.696	0.015	0.015	0.000	0.000	0.000	0.000
45	F	234	ILE	0	-0.002	0.011	26.721	0.006	0.006	0.000	0.000	0.000	0.000
46	F	235	ILE	0	0.031	0.026	24.046	0.006	0.006	0.000	0.000	0.000	0.000
47	F	236	LYS	1	0.877	0.950	22.841	0.041	0.041	0.000	0.000	0.000	0.000
48	F	237	GLN	0	0.025	0.012	27.070	0.008	0.008	0.000	0.000	0.000	0.000
49	F	238	PHE	0	0.030	0.030	29.993	0.003	0.003	0.000	0.000	0.000	0.000
50	F	239	LYS	1	0.951	0.982	23.590	-0.032	-0.032	0.000	0.000	0.000	0.000
51	F	240	LEU	0	-0.005	0.004	29.575	0.004	0.004	0.000	0.000	0.000	0.000
52	F	241	SER	0	-0.020	-0.042	31.515	0.000	0.000	0.000	0.000	0.000	0.000
53	F	242	CYS	0	-0.062	-0.020	32.192	0.001	0.001	0.000	0.000	0.000	0.000
54	F	243	SER	0	-0.009	-0.020	31.336	0.003	0.003	0.000	0.000	0.000	0.000
55	F	244	LYS	1	0.807	0.920	33.875	-0.002	-0.002	0.000	0.000	0.000	0.000
56	F	245	LEU	0	-0.018	-0.002	36.864	-0.001	-0.001	0.000	0.000	0.000	0.000
57	F	246	ALA	0	0.006	0.006	36.856	0.002	0.002	0.000	0.000	0.000	0.000
58	F	247	ALA	0	-0.013	-0.006	35.271	0.002	0.002	0.000	0.000	0.000	0.000
59	F	248	SER	0	-0.012	-0.018	29.841	-0.001	-0.001	0.000	0.000	0.000	0.000
60	F	249	PHE	0	0.016	0.005	25.398	0.000	0.000	0.000	0.000	0.000	0.000
61	F	250	GLN	0	-0.004	0.017	26.714	0.006	0.006	0.000	0.000	0.000	0.000
62	F	251	SER	0	0.035	0.001	25.861	0.003	0.003	0.000	0.000	0.000	0.000
63	F	252	MET	0	-0.045	-0.014	27.761	-0.003	-0.003	0.000	0.000	0.000	0.000
64	F	253	GLU	-1	-0.753	-0.843	28.606	0.014	0.014	0.000	0.000	0.000	0.000
65	F	254	VAL	0	-0.049	-0.020	30.828	-0.001	-0.001	0.000	0.000	0.000	0.000
66	F	255	ARG	1	0.797	0.891	31.776	-0.006	-0.006	0.000	0.000	0.000	0.000
67	F	256	ASN	0	-0.007	0.002	34.391	0.002	0.002	0.000	0.000	0.000	0.000
68	F	257	SER	0	0.016	-0.016	36.354	0.001	0.001	0.000	0.000	0.000	0.000
69	F	258	ASN	0	-0.035	-0.010	35.547	0.001	0.001	0.000	0.000	0.000	0.000
70	F	259	PHE	0	0.016	0.018	30.049	-0.004	-0.004	0.000	0.000	0.000	0.000
71	F	260	ALA	0	0.030	0.022	30.509	0.005	0.005	0.000	0.000	0.000	0.000
72	F	261	ALA	0	-0.007	0.006	27.108	-0.005	-0.005	0.000	0.000	0.000	0.000
73	F	262	PHE	0	-0.003	0.001	25.573	0.006	0.006	0.000	0.000	0.000	0.000
74	F	263	ILE	0	-0.005	-0.004	23.465	-0.002	-0.002	0.000	0.000	0.000	0.000
75	F	264	ASP	-1	-0.795	-0.900	22.910	0.079	0.079	0.000	0.000	0.000	0.000
76	F	265	ILE	0	-0.005	0.012	20.823	0.000	0.000	0.000	0.000	0.000	0.000
77	F	266	PHE	0	0.002	0.013	15.235	0.010	0.010	0.000	0.000	0.000	0.000
78	F	267	THR	0	0.073	0.052	13.794	0.009	0.009	0.000	0.000	0.000	0.000
79	F	268	SER	0	0.036	0.012	16.378	-0.026	-0.026	0.000	0.000	0.000	0.000
80	F	269	ASN	0	-0.028	-0.018	12.203	-0.009	-0.009	0.000	0.000	0.000	0.000
81	F	270	THR	0	0.007	-0.007	13.393	-0.028	-0.028	0.000	0.000	0.000	0.000
82	F	271	TYR	0	-0.055	-0.034	16.708	0.012	0.012	0.000	0.000	0.000	0.000
83	F	272	VAL	0	0.001	0.014	17.733	-0.009	-0.009	0.000	0.000	0.000	0.000
84	F	273	MET	0	-0.017	-0.017	19.262	0.006	0.006	0.000	0.000	0.000	0.000
85	F	274	VAL	0	0.014	0.023	20.848	-0.014	-0.014	0.000	0.000	0.000	0.000
86	F	275	VAL	0	-0.001	-0.011	22.739	0.008	0.008	0.000	0.000	0.000	0.000
87	F	276	MET	0	0.000	-0.004	25.178	-0.005	-0.005	0.000	0.000	0.000	0.000
88	F	277	SER	0	0.012	-0.031	27.816	0.004	0.004	0.000	0.000	0.000	0.000
89	F	278	ASP	-1	-0.814	-0.867	29.895	-0.014	-0.014	0.000	0.000	0.000	0.000
90	F	279	PRO	0	-0.054	-0.028	31.845	0.004	0.004	0.000	0.000	0.000	0.000
91	F	280	SER	0	-0.063	-0.063	33.966	0.005	0.005	0.000	0.000	0.000	0.000
92	F	281	ILE	0	0.041	0.033	29.284	0.004	0.004	0.000	0.000	0.000	0.000
93	F	282	PRO	0	0.010	-0.005	33.118	0.001	0.001	0.000	0.000	0.000	0.000
94	F	283	SER	0	0.006	-0.038	31.661	0.002	0.002	0.000	0.000	0.000	0.000
95	F	284	ALA	0	-0.017	-0.005	30.633	0.004	0.004	0.000	0.000	0.000	0.000
96	F	285	ALA	0	0.031	0.026	29.940	0.007	0.007	0.000	0.000	0.000	0.000
97	F	286	THR	0	0.063	0.033	25.608	0.007	0.007	0.000	0.000	0.000	0.000
98	F	287	LEU	0	0.005	0.003	25.837	0.008	0.008	0.000	0.000	0.000	0.000
99	F	288	ILE	0	-0.024	-0.010	26.451	0.012	0.012	0.000	0.000	0.000	0.000
100	F	289	ASN	0	0.001	-0.006	23.304	0.019	0.019	0.000	0.000	0.000	0.000
101	F	290	ILE	0	0.014	0.014	21.696	0.017	0.017	0.000	0.000	0.000	0.000
102	F	291	ARG	1	0.870	0.933	21.687	-0.079	-0.079	0.000	0.000	0.000	0.000
103	F	292	ASN	0	-0.004	-0.007	22.630	0.017	0.017	0.000	0.000	0.000	0.000
104	F	293	ALA	0	0.037	0.024	18.140	0.026	0.026	0.000	0.000	0.000	0.000
105	F	294	ARG	1	0.830	0.905	17.361	-0.077	-0.077	0.000	0.000	0.000	0.000
106	F	295	LYS	1	0.777	0.851	17.513	-0.185	-0.185	0.000	0.000	0.000	0.000
107	F	296	HIS	0	0.014	0.042	12.856	0.093	0.093	0.000	0.000	0.000	0.000
108	F	297	PHE	0	-0.002	-0.027	11.881	0.099	0.099	0.000	0.000	0.000	0.000
109	F	298	GLU	-1	-0.864	-0.897	12.637	0.351	0.351	0.000	0.000	0.000	0.000
110	F	299	LYS	1	0.817	0.911	9.564	-0.747	-0.747	0.000	0.000	0.000	0.000

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