FMO DATABASE

FMODB ID: 98VL2

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	OptHSide
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	-424961.148927
FMO2-HF: Nuclear repulsion	396647.480626
FMO2-HF: Total energy	-28313.668301
FMO2-MP2: Total energy	-28394.551488

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.
-1.789	1.109	0.291	-0.745	-2.443	0.004

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 : 0.014 / q_NPA : 0.005

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

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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	-0.004	0.000	3.049	-0.465	2.345	0.291	-0.732	-2.368	0.004
4	A	76	SER	0	0.002	-0.002	4.173	-0.295	-0.207	0.000	-0.013	-0.075	0.000
5	A	77	GLU	-1	-0.913	-0.953	7.242	-0.715	-0.715	0.000	0.000	0.000	0.000
6	A	78	ASN	0	-0.031	0.007	10.132	0.007	0.007	0.000	0.000	0.000	0.000
7	A	79	VAL	0	0.036	0.011	13.365	0.064	0.064	0.000	0.000	0.000	0.000
8	A	80	VAL	0	-0.001	0.008	15.525	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	81	SER	0	0.022	0.001	18.198	0.014	0.014	0.000	0.000	0.000	0.000
10	A	82	ALA	0	0.006	0.008	20.064	0.029	0.029	0.000	0.000	0.000	0.000
11	A	83	PRO	0	0.015	0.007	23.180	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	84	MET	0	-0.031	-0.011	24.869	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	85	PRO	0	0.013	0.012	27.534	0.003	0.003	0.000	0.000	0.000	0.000
14	A	86	GLY	0	-0.002	-0.002	29.136	0.016	0.016	0.000	0.000	0.000	0.000
15	A	87	LYS	1	0.802	0.901	30.545	0.103	0.103	0.000	0.000	0.000	0.000
16	A	88	VAL	0	0.021	0.013	27.891	0.010	0.010	0.000	0.000	0.000	0.000
17	A	89	LEU	0	-0.044	-0.011	31.018	0.004	0.004	0.000	0.000	0.000	0.000
18	A	90	ARG	1	0.843	0.882	32.633	0.079	0.079	0.000	0.000	0.000	0.000
19	A	91	VAL	0	-0.026	-0.017	27.520	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	92	LEU	0	-0.058	-0.023	29.473	0.008	0.008	0.000	0.000	0.000	0.000
21	A	93	VAL	0	-0.055	-0.013	25.269	0.012	0.012	0.000	0.000	0.000	0.000
22	A	94	ARG	1	0.868	0.896	27.645	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	95	VAL	0	-0.001	-0.006	22.408	0.006	0.006	0.000	0.000	0.000	0.000
24	A	96	GLY	0	-0.007	-0.011	23.394	0.008	0.008	0.000	0.000	0.000	0.000
25	A	97	ASP	-1	-0.787	-0.858	24.691	0.013	0.013	0.000	0.000	0.000	0.000
26	A	98	ARG	1	0.957	0.978	24.382	-0.088	-0.088	0.000	0.000	0.000	0.000
27	A	99	VAL	0	-0.028	-0.021	22.589	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	100	ARG	1	0.929	0.959	24.171	0.006	0.006	0.000	0.000	0.000	0.000
29	A	101	VAL	0	0.023	0.012	23.495	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	102	GLY	0	-0.016	-0.015	24.816	0.005	0.005	0.000	0.000	0.000	0.000
31	A	103	GLN	0	-0.057	-0.020	26.823	0.006	0.006	0.000	0.000	0.000	0.000
32	A	104	GLY	0	0.094	0.047	27.079	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	105	LEU	0	-0.067	-0.039	22.680	0.009	0.009	0.000	0.000	0.000	0.000
34	A	106	LEU	0	0.017	0.003	25.666	0.000	0.000	0.000	0.000	0.000	0.000
35	A	107	VAL	0	-0.011	0.013	28.967	0.000	0.000	0.000	0.000	0.000	0.000
36	A	108	LEU	0	0.010	0.003	27.569	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	109	GLU	-1	-0.800	-0.877	31.290	-0.102	-0.102	0.000	0.000	0.000	0.000
38	A	110	ALA	0	0.032	0.001	32.021	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	111	MET	0	-0.005	-0.006	32.217	0.006	0.006	0.000	0.000	0.000	0.000
40	A	112	LYS	1	0.927	0.963	36.326	0.090	0.090	0.000	0.000	0.000	0.000
41	A	113	MET	0	-0.012	-0.001	36.312	0.011	0.011	0.000	0.000	0.000	0.000
42	A	114	GLU	-1	-0.778	-0.855	35.549	-0.083	-0.083	0.000	0.000	0.000	0.000
43	A	115	ASN	0	-0.064	-0.052	31.507	0.010	0.010	0.000	0.000	0.000	0.000
44	A	116	GLU	-1	-0.888	-0.932	30.407	-0.062	-0.062	0.000	0.000	0.000	0.000
45	A	117	ILE	0	0.005	-0.005	24.677	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	118	PRO	0	0.014	0.009	25.443	0.007	0.007	0.000	0.000	0.000	0.000
47	A	119	SER	0	0.024	0.006	22.078	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	120	PRO	0	-0.011	-0.006	18.864	0.017	0.017	0.000	0.000	0.000	0.000
49	A	121	ARG	1	0.824	0.874	14.371	-0.056	-0.056	0.000	0.000	0.000	0.000
50	A	122	ASP	-1	-0.830	-0.897	20.760	0.054	0.054	0.000	0.000	0.000	0.000
51	A	123	GLY	0	-0.026	-0.018	19.591	0.016	0.016	0.000	0.000	0.000	0.000
52	A	124	VAL	0	-0.025	-0.002	19.507	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	125	VAL	0	0.041	0.036	19.684	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	126	LYS	1	0.837	0.909	12.790	0.024	0.024	0.000	0.000	0.000	0.000
55	A	127	ARG	1	0.900	0.927	15.318	0.164	0.164	0.000	0.000	0.000	0.000
56	A	128	ILE	0	0.013	0.018	20.334	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	129	LEU	0	-0.059	-0.035	17.538	0.001	0.001	0.000	0.000	0.000	0.000
58	A	130	VAL	0	0.022	0.043	22.092	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	131	LYS	1	0.872	0.919	25.547	0.186	0.186	0.000	0.000	0.000	0.000
60	A	132	GLU	-1	-0.847	-0.928	29.137	-0.090	-0.090	0.000	0.000	0.000	0.000
61	A	133	GLY	0	-0.017	-0.017	32.284	0.002	0.002	0.000	0.000	0.000	0.000
62	A	134	GLU	-1	-0.927	-0.949	26.254	-0.208	-0.208	0.000	0.000	0.000	0.000
63	A	135	ALA	0	-0.017	-0.004	30.390	0.004	0.004	0.000	0.000	0.000	0.000
64	A	136	VAL	0	-0.025	-0.020	25.364	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	137	ASP	-1	-0.804	-0.909	25.038	-0.276	-0.276	0.000	0.000	0.000	0.000
66	A	138	THR	0	-0.038	-0.045	23.301	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	139	GLY	0	-0.019	-0.009	20.112	-0.030	-0.030	0.000	0.000	0.000	0.000
68	A	140	GLN	0	0.004	0.014	18.946	-0.051	-0.051	0.000	0.000	0.000	0.000
69	A	141	PRO	0	-0.006	-0.019	16.663	0.040	0.040	0.000	0.000	0.000	0.000
70	A	142	LEU	0	-0.002	0.010	19.032	0.025	0.025	0.000	0.000	0.000	0.000
71	A	143	ILE	0	0.004	-0.006	20.216	0.025	0.025	0.000	0.000	0.000	0.000
72	A	144	GLU	-1	-0.795	-0.854	13.823	-0.198	-0.198	0.000	0.000	0.000	0.000
73	A	145	LEU	0	-0.023	-0.019	16.160	0.042	0.042	0.000	0.000	0.000	0.000
74	A	146	GLY	0	-0.023	-0.020	14.465	-0.012	-0.012	0.000	0.000	0.000	0.000

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