FMO DATABASE

FMODB ID: LN3Q9

Calculation Name: 2EVB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EVB

Chain ID: A

ChEMBL ID:

UniProt ID: O59021

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	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	74
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-424660.928343
FMO2-HF: Nuclear repulsion	396347.649044
FMO2-HF: Total energy	-28313.279299
FMO2-MP2: Total energy	-28394.173308

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:73:MET)

Summations of interaction energy for fragment #1(A:73:MET)

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.
-0.528	1.205	0.437	0.269	-2.441	-0.003

Interaction energy analysis for fragmet #1(A:73:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.022

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	75	VAL	0	-0.006	-0.005	3.062	0.345	1.984	0.437	0.283	-2.360	-0.003
4	A	76	SER	0	0.003	0.001	4.328	-0.186	-0.092	0.000	-0.014	-0.081	0.000
5	A	77	GLU	-1	-0.904	-0.947	7.010	-0.520	-0.520	0.000	0.000	0.000	0.000
6	A	78	ASN	0	-0.046	-0.008	10.150	0.045	0.045	0.000	0.000	0.000	0.000
7	A	79	VAL	0	0.038	0.008	13.202	0.022	0.022	0.000	0.000	0.000	0.000
8	A	80	VAL	0	-0.005	0.006	15.548	0.008	0.008	0.000	0.000	0.000	0.000
9	A	81	SER	0	0.020	-0.001	18.354	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	82	ALA	0	0.002	0.005	20.183	0.023	0.023	0.000	0.000	0.000	0.000
11	A	83	PRO	0	0.009	0.003	23.238	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	84	MET	0	-0.025	-0.006	24.935	0.006	0.006	0.000	0.000	0.000	0.000
13	A	85	PRO	0	-0.007	0.001	27.569	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	86	GLY	0	0.013	0.006	29.095	0.011	0.011	0.000	0.000	0.000	0.000
15	A	87	LYS	1	0.930	0.988	30.508	0.040	0.040	0.000	0.000	0.000	0.000
16	A	88	VAL	0	0.015	0.015	28.002	0.009	0.009	0.000	0.000	0.000	0.000
17	A	89	LEU	0	-0.037	-0.017	31.083	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	90	ARG	1	0.918	0.961	32.733	0.022	0.022	0.000	0.000	0.000	0.000
19	A	91	VAL	0	-0.023	-0.009	27.687	0.000	0.000	0.000	0.000	0.000	0.000
20	A	92	LEU	0	-0.061	-0.032	29.453	0.003	0.003	0.000	0.000	0.000	0.000
21	A	93	VAL	0	-0.037	0.001	25.205	0.007	0.007	0.000	0.000	0.000	0.000
22	A	94	ARG	1	0.961	0.969	27.657	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	95	VAL	0	-0.002	-0.007	22.427	0.006	0.006	0.000	0.000	0.000	0.000
24	A	96	GLY	0	-0.020	-0.020	23.296	0.002	0.002	0.000	0.000	0.000	0.000
25	A	97	ASP	-1	-0.852	-0.914	24.543	0.028	0.028	0.000	0.000	0.000	0.000
26	A	98	ARG	1	0.937	0.967	24.183	-0.087	-0.087	0.000	0.000	0.000	0.000
27	A	99	VAL	0	-0.021	-0.016	22.350	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	100	ARG	1	0.945	0.964	24.104	-0.038	-0.038	0.000	0.000	0.000	0.000
29	A	101	VAL	0	0.034	0.018	23.575	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	102	GLY	0	-0.025	-0.021	24.745	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	103	GLN	0	-0.059	-0.019	26.661	0.001	0.001	0.000	0.000	0.000	0.000
32	A	104	GLY	0	0.084	0.048	26.828	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	105	LEU	0	-0.055	-0.034	22.520	0.002	0.002	0.000	0.000	0.000	0.000
34	A	106	LEU	0	0.014	0.001	25.784	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	107	VAL	0	-0.006	0.017	28.967	0.005	0.005	0.000	0.000	0.000	0.000
36	A	108	LEU	0	-0.002	-0.005	27.832	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	109	GLU	-1	-0.922	-0.953	31.396	-0.034	-0.034	0.000	0.000	0.000	0.000
38	A	110	ALA	0	0.029	-0.007	32.102	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	111	MET	0	-0.012	-0.013	31.958	0.005	0.005	0.000	0.000	0.000	0.000
40	A	112	LYS	1	0.926	0.966	36.401	0.020	0.020	0.000	0.000	0.000	0.000
41	A	113	MET	0	-0.006	0.001	36.518	0.005	0.005	0.000	0.000	0.000	0.000
42	A	114	GLU	-1	-0.869	-0.932	35.597	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	115	ASN	0	-0.050	-0.042	31.534	0.009	0.009	0.000	0.000	0.000	0.000
44	A	116	GLU	-1	-0.911	-0.948	30.608	0.001	0.001	0.000	0.000	0.000	0.000
45	A	117	ILE	0	-0.002	-0.004	24.602	0.003	0.003	0.000	0.000	0.000	0.000
46	A	118	PRO	0	0.010	0.006	24.997	0.001	0.001	0.000	0.000	0.000	0.000
47	A	119	SER	0	0.021	0.002	21.911	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	120	PRO	0	-0.006	-0.006	18.763	0.010	0.010	0.000	0.000	0.000	0.000
49	A	121	ARG	1	0.843	0.905	14.372	-0.120	-0.120	0.000	0.000	0.000	0.000
50	A	122	ASP	-1	-0.830	-0.894	20.698	0.096	0.096	0.000	0.000	0.000	0.000
51	A	123	GLY	0	-0.041	-0.031	19.507	0.018	0.018	0.000	0.000	0.000	0.000
52	A	124	VAL	0	-0.016	0.004	19.381	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	125	VAL	0	0.043	0.037	19.458	0.000	0.000	0.000	0.000	0.000	0.000
54	A	126	LYS	1	0.863	0.943	13.044	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	127	ARG	1	0.930	0.953	15.455	0.113	0.113	0.000	0.000	0.000	0.000
56	A	128	ILE	0	0.018	0.020	20.260	0.001	0.001	0.000	0.000	0.000	0.000
57	A	129	LEU	0	-0.069	-0.043	17.582	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	130	VAL	0	0.031	0.051	21.913	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	131	LYS	1	0.929	0.960	25.386	0.111	0.111	0.000	0.000	0.000	0.000
60	A	132	GLU	-1	-0.853	-0.941	28.950	-0.039	-0.039	0.000	0.000	0.000	0.000
61	A	133	GLY	0	-0.045	-0.029	32.246	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	134	GLU	-1	-0.934	-0.969	26.013	-0.127	-0.127	0.000	0.000	0.000	0.000
63	A	135	ALA	0	-0.025	-0.007	30.356	0.006	0.006	0.000	0.000	0.000	0.000
64	A	136	VAL	0	-0.013	-0.012	25.307	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	137	ASP	-1	-0.820	-0.931	24.747	-0.119	-0.119	0.000	0.000	0.000	0.000
66	A	138	THR	0	-0.017	-0.022	23.078	0.002	0.002	0.000	0.000	0.000	0.000
67	A	139	GLY	0	-0.016	-0.008	20.113	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	140	GLN	0	-0.002	0.010	18.889	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	141	PRO	0	-0.001	-0.017	16.739	0.030	0.030	0.000	0.000	0.000	0.000
70	A	142	LEU	0	0.006	0.013	19.043	0.007	0.007	0.000	0.000	0.000	0.000
71	A	143	ILE	0	-0.004	-0.004	20.320	0.007	0.007	0.000	0.000	0.000	0.000
72	A	144	GLU	-1	-0.855	-0.918	13.379	-0.124	-0.124	0.000	0.000	0.000	0.000
73	A	145	LEU	0	-0.038	-0.024	16.038	0.022	0.022	0.000	0.000	0.000	0.000
74	A	146	GLY	0	-0.016	-0.021	14.418	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:73:MET)