FMO DATABASE

FMODB ID: G63N1

Calculation Name: 2E0Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E0Q

Chain ID: A

ChEMBL ID:

UniProt ID: F9VP91

Base Structure: X-ray

Registration Date: 2023-09-20

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	103
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-804789.27526
FMO2-HF: Nuclear repulsion	764223.564532
FMO2-HF: Total energy	-40565.710728
FMO2-MP2: Total energy	-40684.639964

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:37:VAL)

Summations of interaction energy for fragment #1(A:37: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.
-9.018	-3.095	12.165	-5.74	-12.345	-0.033

Interaction energy analysis for fragmet #1(A:37:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.003

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	39	HIS	0	0.006	0.014	3.398	-2.114	-0.081	0.027	-0.942	-1.119	0.002
4	A	40	LEU	0	-0.016	0.004	5.211	0.348	0.433	-0.001	-0.003	-0.081	0.000
5	A	41	ASP	-1	-0.801	-0.917	7.629	-0.144	-0.144	0.000	0.000	0.000	0.000
6	A	42	SER	0	-0.006	-0.025	11.302	0.044	0.044	0.000	0.000	0.000	0.000
7	A	43	LYS	1	0.845	0.925	14.188	0.052	0.052	0.000	0.000	0.000	0.000
8	A	44	ASN	0	-0.002	0.000	8.647	0.032	0.032	0.000	0.000	0.000	0.000
9	A	45	PHE	0	0.030	0.027	10.056	0.069	0.069	0.000	0.000	0.000	0.000
10	A	46	ASP	-1	-0.864	-0.941	11.970	0.138	0.138	0.000	0.000	0.000	0.000
11	A	47	SER	0	-0.046	-0.029	13.120	0.038	0.038	0.000	0.000	0.000	0.000
12	A	48	PHE	0	0.019	0.009	5.156	0.059	0.059	0.000	0.000	0.000	0.000
13	A	49	LEU	0	0.001	0.015	9.951	0.124	0.124	0.000	0.000	0.000	0.000
14	A	50	ALA	0	-0.021	-0.001	11.816	0.012	0.012	0.000	0.000	0.000	0.000
15	A	51	SER	0	-0.112	-0.058	9.281	0.122	0.122	0.000	0.000	0.000	0.000
16	A	52	HIS	1	0.844	0.917	7.995	-1.191	-1.191	0.000	0.000	0.000	0.000
17	A	53	GLU	-1	-0.844	-0.873	11.946	0.184	0.184	0.000	0.000	0.000	0.000
18	A	54	ILE	0	0.003	0.015	11.536	-0.053	-0.053	0.000	0.000	0.000	0.000
19	A	55	ALA	0	-0.007	-0.007	8.638	0.139	0.139	0.000	0.000	0.000	0.000
20	A	56	VAL	0	0.021	0.015	6.564	-0.094	-0.094	0.000	0.000	0.000	0.000
21	A	57	VAL	0	-0.027	-0.017	5.578	-0.059	-0.059	0.000	0.000	0.000	0.000
22	A	58	ASP	-1	-0.884	-0.937	4.706	-0.513	-0.441	-0.001	-0.003	-0.068	0.000
23	A	59	PHE	0	-0.009	-0.013	6.747	-0.061	-0.061	0.000	0.000	0.000	0.000
24	A	60	TRP	0	0.017	-0.008	6.529	0.017	0.017	0.000	0.000	0.000	0.000
25	A	61	ALA	0	0.041	0.008	9.761	0.007	0.007	0.000	0.000	0.000	0.000
26	A	62	GLU	-1	-0.883	-0.948	11.981	-0.415	-0.415	0.000	0.000	0.000	0.000
27	A	63	TRP	0	-0.083	-0.042	13.293	0.012	0.012	0.000	0.000	0.000	0.000
28	A	64	CYS	0	-0.009	0.017	9.902	0.026	0.026	0.000	0.000	0.000	0.000
29	A	65	ALA	0	0.028	0.005	13.492	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	66	PRO	0	0.002	-0.015	14.113	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	68	LEU	0	0.000	0.007	9.295	-0.063	-0.063	0.000	0.000	0.000	0.000
32	A	69	ILE	0	-0.062	-0.028	10.600	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	70	LEU	0	0.000	-0.004	7.808	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	71	ALA	0	0.017	0.021	5.927	-0.041	-0.041	0.000	0.000	0.000	0.000
35	A	72	PRO	0	0.030	0.014	5.004	-0.339	-0.263	-0.001	0.000	-0.074	0.000
36	A	73	ILE	0	-0.009	0.004	6.825	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	74	ILE	0	-0.003	-0.009	2.565	-0.519	0.018	0.444	-0.176	-0.804	-0.001
38	A	75	GLU	-1	-0.863	-0.931	2.369	-2.858	-1.825	1.924	-1.160	-1.797	-0.004
39	A	76	GLU	-1	-0.930	-0.967	3.270	-0.016	-0.478	0.019	0.667	-0.223	-0.001
40	A	77	LEU	0	-0.033	-0.014	6.146	0.186	0.186	0.000	0.000	0.000	0.000
41	A	78	ALA	0	-0.029	-0.028	2.409	-0.446	-0.006	1.175	-0.508	-1.108	-0.004
42	A	79	GLU	-1	-1.011	-0.997	4.476	0.143	0.189	-0.001	-0.023	-0.021	0.000
43	A	80	ASP	-1	-0.849	-0.914	6.657	0.113	0.113	0.000	0.000	0.000	0.000
44	A	81	TYR	0	-0.171	-0.117	8.091	0.031	0.031	0.000	0.000	0.000	0.000
45	A	82	PRO	0	0.049	0.030	7.659	0.202	0.202	0.000	0.000	0.000	0.000
46	A	83	GLN	0	-0.048	-0.040	8.727	0.244	0.244	0.000	0.000	0.000	0.000
47	A	84	VAL	0	-0.026	-0.009	7.862	-0.114	-0.114	0.000	0.000	0.000	0.000
48	A	85	GLY	0	-0.046	-0.007	6.111	0.405	0.405	0.000	0.000	0.000	0.000
49	A	86	PHE	0	0.082	0.034	2.741	-1.990	-0.726	0.629	-0.474	-1.419	-0.001
50	A	87	GLY	0	0.012	-0.002	2.452	-1.943	-0.047	2.782	-2.365	-2.312	-0.023
51	A	88	LYS	1	0.861	0.925	2.078	1.634	0.504	5.167	-0.747	-3.290	-0.001
52	A	89	LEU	0	-0.037	-0.010	4.093	-0.151	-0.118	0.002	-0.006	-0.029	0.000
53	A	90	ASN	0	0.046	0.032	7.752	0.088	0.088	0.000	0.000	0.000	0.000
54	A	91	SER	0	0.081	0.004	9.826	0.035	0.035	0.000	0.000	0.000	0.000
55	A	92	ASP	-1	-0.882	-0.932	13.220	-0.191	-0.191	0.000	0.000	0.000	0.000
56	A	93	GLU	-1	-0.991	-1.002	11.300	-0.351	-0.351	0.000	0.000	0.000	0.000
57	A	94	ASN	0	-0.073	-0.034	11.107	0.059	0.059	0.000	0.000	0.000	0.000
58	A	95	PRO	0	0.038	0.022	14.389	0.007	0.007	0.000	0.000	0.000	0.000
59	A	96	ASP	-1	-0.907	-0.964	16.999	-0.066	-0.066	0.000	0.000	0.000	0.000
60	A	97	ILE	0	-0.079	-0.040	12.591	0.019	0.019	0.000	0.000	0.000	0.000
61	A	98	ALA	0	0.051	0.022	14.153	0.008	0.008	0.000	0.000	0.000	0.000
62	A	99	ALA	0	0.008	0.007	15.268	0.012	0.012	0.000	0.000	0.000	0.000
63	A	100	ARG	1	0.866	0.947	16.677	0.038	0.038	0.000	0.000	0.000	0.000
64	A	101	TYR	0	-0.030	-0.028	14.422	0.021	0.021	0.000	0.000	0.000	0.000
65	A	102	GLY	0	0.019	0.027	17.060	0.001	0.001	0.000	0.000	0.000	0.000
66	A	103	VAL	0	0.004	0.008	13.731	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	104	MET	0	-0.052	-0.028	17.031	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	105	SER	0	-0.084	-0.040	17.575	0.000	0.000	0.000	0.000	0.000	0.000
69	A	106	LEU	0	0.009	0.029	12.478	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	107	PRO	0	0.037	-0.011	10.725	0.010	0.010	0.000	0.000	0.000	0.000
71	A	108	THR	0	-0.011	-0.010	11.539	0.031	0.031	0.000	0.000	0.000	0.000
72	A	109	VAL	0	-0.021	0.002	8.566	-0.030	-0.030	0.000	0.000	0.000	0.000
73	A	110	ILE	0	0.020	0.015	10.030	0.025	0.025	0.000	0.000	0.000	0.000
74	A	111	PHE	0	-0.026	-0.016	10.145	0.008	0.008	0.000	0.000	0.000	0.000
75	A	112	PHE	0	0.021	-0.007	10.746	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	113	LYS	1	1.004	0.994	13.441	-0.101	-0.101	0.000	0.000	0.000	0.000
77	A	114	ASH	0	-0.127	-0.100	15.860	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	115	GLY	0	-0.005	-0.001	15.078	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	116	GLU	-1	-0.944	-0.965	16.079	0.048	0.048	0.000	0.000	0.000	0.000
80	A	117	PRO	0	-0.053	-0.016	15.090	0.011	0.011	0.000	0.000	0.000	0.000
81	A	118	VAL	0	-0.017	-0.029	15.881	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	119	ASP	-1	-0.857	-0.921	16.028	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	120	GLU	-1	-0.949	-0.980	14.325	-0.064	-0.064	0.000	0.000	0.000	0.000
84	A	121	ILE	0	-0.023	0.000	13.344	0.007	0.007	0.000	0.000	0.000	0.000
85	A	122	ILE	0	-0.007	0.008	14.171	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	123	GLY	0	0.006	-0.004	14.948	0.010	0.010	0.000	0.000	0.000	0.000
87	A	124	ALA	0	-0.039	-0.020	13.109	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	125	VAL	0	-0.013	0.003	13.370	0.022	0.022	0.000	0.000	0.000	0.000
89	A	126	PRO	0	-0.047	-0.023	13.379	-0.030	-0.030	0.000	0.000	0.000	0.000
90	A	127	ARG	1	0.913	0.936	10.476	0.136	0.136	0.000	0.000	0.000	0.000
91	A	128	GLU	-1	-0.893	-0.954	12.607	-0.065	-0.065	0.000	0.000	0.000	0.000
92	A	129	GLU	-1	-0.929	-0.974	15.441	-0.063	-0.063	0.000	0.000	0.000	0.000
93	A	130	ILE	0	0.013	0.004	9.017	0.022	0.022	0.000	0.000	0.000	0.000
94	A	131	GLU	-1	-0.783	-0.851	12.174	0.022	0.022	0.000	0.000	0.000	0.000
95	A	132	ILE	0	-0.039	-0.017	13.003	0.037	0.037	0.000	0.000	0.000	0.000
96	A	133	ARG	1	0.870	0.926	14.150	0.050	0.050	0.000	0.000	0.000	0.000
97	A	134	ILE	0	0.011	0.019	8.930	0.024	0.024	0.000	0.000	0.000	0.000
98	A	135	LYS	1	0.936	0.971	13.194	-0.053	-0.053	0.000	0.000	0.000	0.000
99	A	136	ASN	0	-0.074	-0.038	16.132	0.009	0.009	0.000	0.000	0.000	0.000
100	A	137	LEU	0	-0.029	-0.009	14.212	0.007	0.007	0.000	0.000	0.000	0.000
101	A	138	LEU	0	-0.042	-0.018	12.802	0.023	0.023	0.000	0.000	0.000	0.000
102	A	139	GLY	0	-0.052	-0.006	16.916	0.004	0.004	0.000	0.000	0.000	0.000
103	A	140	GLU	-1	-0.992	-1.004	16.784	0.148	0.148	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:37:VAL)