FMO DATABASE

FMODB ID: G68J1

Calculation Name: 1BOX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BOX

Chain ID: A

ChEMBL ID:

UniProt ID: P05798

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	94
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-666646.998489
FMO2-HF: Nuclear repulsion	630003.363379
FMO2-HF: Total energy	-36643.63511
FMO2-MP2: Total energy	-36750.929225

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:2:VAL)

Summations of interaction energy for fragment #1(A:2: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.
-20.055	-8.728	12.639	-8.321	-15.643	-0.057

Interaction energy analysis for fragmet #1(A:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.025

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	4	GLY	0	-0.004	0.009	2.105	-1.657	0.612	0.879	-1.422	-1.725	0.002
4	A	5	THR	0	-0.008	-0.006	2.695	-1.209	0.163	0.731	-0.910	-1.194	-0.013
5	A	6	VAL	0	-0.024	-0.012	5.520	0.035	0.035	0.000	0.000	0.000	0.000
6	A	96	CYS	0	-0.050	-0.024	8.448	0.006	0.006	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.104	0.048	11.958	0.034	0.034	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.027	-0.002	13.459	0.014	0.014	0.000	0.000	0.000	0.000
9	A	10	ALA	0	-0.072	-0.030	13.105	0.003	0.003	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.024	0.008	9.530	0.031	0.031	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.034	-0.024	13.645	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	13	PRO	0	0.031	0.021	16.205	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.777	-0.886	17.842	0.081	0.081	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.029	-0.016	13.025	0.000	0.000	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.005	-0.011	15.116	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.917	-0.955	17.205	0.015	0.015	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.038	-0.039	14.671	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.031	0.011	12.333	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	20	ASN	0	-0.036	-0.018	16.347	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.037	-0.011	19.987	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.007	-0.004	14.318	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.038	-0.014	18.586	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.099	-0.063	20.209	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.932	-0.962	21.731	-0.037	-0.037	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.029	0.020	22.706	0.005	0.005	0.000	0.000	0.000	0.000
26	A	27	PRO	0	-0.045	-0.040	23.924	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	28	PHE	0	0.050	0.017	19.423	0.004	0.004	0.000	0.000	0.000	0.000
28	A	29	PRO	0	-0.046	-0.011	21.617	0.000	0.000	0.000	0.000	0.000	0.000
29	A	30	TYR	0	-0.002	-0.008	21.197	0.007	0.007	0.000	0.000	0.000	0.000
30	A	31	SER	0	0.012	0.009	22.750	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.090	-0.072	19.101	0.010	0.010	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.734	-0.829	18.128	0.067	0.067	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.072	0.034	17.303	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.064	-0.016	16.615	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.010	0.000	15.025	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.004	0.000	7.835	0.021	0.021	0.000	0.000	0.000	0.000
37	A	38	GLN	0	-0.009	-0.020	11.729	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	39	SER	0	0.041	0.034	7.888	0.060	0.060	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.766	0.870	9.223	0.087	0.087	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.877	-0.949	10.554	0.227	0.227	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.029	-0.004	6.503	0.091	0.091	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.001	-0.006	2.566	-1.944	-0.376	1.089	-0.981	-1.676	0.005
43	A	44	LEU	0	-0.001	0.011	2.070	-10.388	-8.841	6.036	-3.118	-4.465	-0.038
44	A	45	PRO	0	0.014	0.012	2.560	-0.325	0.046	0.624	-0.092	-0.903	0.001
45	A	46	THR	0	-0.006	0.004	5.326	0.284	0.306	-0.001	-0.001	-0.020	0.000
46	A	47	GLN	0	0.056	0.053	8.911	0.068	0.068	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.004	-0.005	11.168	0.067	0.067	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.016	-0.018	13.875	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	50	GLY	0	-0.009	-0.007	15.552	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	51	TYR	0	-0.066	-0.044	8.738	0.002	0.002	0.000	0.000	0.000	0.000
51	A	52	TYR	0	-0.033	-0.032	6.527	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	53	HIS	0	0.001	0.008	11.403	0.044	0.044	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.769	-0.835	11.783	0.143	0.143	0.000	0.000	0.000	0.000
54	A	55	TYR	0	0.052	0.033	13.329	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.078	-0.075	14.153	0.030	0.030	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.004	0.037	12.898	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	58	ILE	0	0.033	0.009	16.029	0.016	0.016	0.000	0.000	0.000	0.000
58	A	59	THR	0	0.009	-0.006	18.294	0.015	0.015	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.012	0.001	20.312	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.010	0.014	23.823	0.004	0.004	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.016	0.004	22.534	0.001	0.001	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.941	0.970	24.565	-0.092	-0.092	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.045	-0.043	22.722	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.863	0.912	16.652	-0.110	-0.110	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.025	0.027	18.563	0.006	0.006	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.040	-0.036	14.580	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.837	0.928	12.805	-0.111	-0.111	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.769	0.874	10.967	-0.237	-0.237	0.000	0.000	0.000	0.000
69	A	70	ILE	0	0.026	0.017	9.561	0.041	0.041	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.032	-0.014	7.602	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	72	THR	0	0.021	0.010	8.731	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.009	-0.002	9.035	0.008	0.008	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.915	-0.961	9.855	-0.172	-0.172	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.046	-0.010	10.533	0.024	0.024	0.000	0.000	0.000	0.000
75	A	76	THR	0	-0.026	-0.040	12.217	0.018	0.018	0.000	0.000	0.000	0.000
76	A	77	GLN	0	-0.002	0.002	11.445	-0.033	-0.033	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.756	-0.807	6.849	-0.599	-0.599	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.810	-0.913	8.313	-0.111	-0.111	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.064	-0.069	2.352	-1.471	-0.325	1.139	-0.462	-1.823	-0.003
80	A	81	TYR	0	0.040	0.020	5.751	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	82	THR	0	0.026	0.017	5.746	0.103	0.103	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.030	0.004	8.199	-0.110	-0.110	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.858	-0.898	9.210	0.826	0.826	0.000	0.000	0.000	0.000
84	A	85	HIS	0	-0.005	-0.009	12.066	0.013	0.013	0.000	0.000	0.000	0.000
85	A	86	TYR	0	-0.061	-0.068	8.826	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.041	0.008	8.028	0.157	0.157	0.000	0.000	0.000	0.000
87	A	88	THR	0	-0.092	-0.070	5.208	0.417	0.417	0.000	0.000	0.000	0.000
88	A	89	PHE	0	0.067	0.008	2.800	-1.857	-0.637	0.330	-0.355	-1.195	-0.001
89	A	90	SER	0	-0.070	-0.043	2.550	-1.653	-0.195	1.631	-1.415	-1.674	-0.008
90	A	91	LEU	0	0.010	0.020	3.024	-0.480	-0.187	0.180	0.453	-0.925	-0.002
91	A	92	ILE	0	-0.002	-0.016	4.264	-0.074	-0.013	0.001	-0.018	-0.043	0.000
92	A	93	ASP	-1	-0.823	-0.883	8.108	-0.252	-0.252	0.000	0.000	0.000	0.000
93	A	94	GLN	0	-0.036	-0.045	10.366	0.050	0.050	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.099	-0.060	13.439	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:VAL)