FMO DATABASE

FMODB ID: 94322

Calculation Name: 5BXB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5BXB

Chain ID: A

ChEMBL ID:

UniProt ID: Q719H9

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:

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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-884967.170442
FMO2-HF: Nuclear repulsion	841169.735724
FMO2-HF: Total energy	-43797.434719
FMO2-MP2: Total energy	-43925.229789

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:28:ALA)

Summations of interaction energy for fragment #1(A:28:ALA)

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.
-4.454	-0.007	0.255	-1.994	-2.705	0.004

Interaction energy analysis for fragmet #1(A:28:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.012

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	30	ALA	0	-0.027	0.000	2.658	-3.436	-0.202	0.104	-1.641	-1.697	0.004
4	A	31	PRO	0	0.014	-0.006	4.445	-0.971	-0.909	-0.001	-0.012	-0.049	0.000
5	A	32	VAL	0	-0.022	0.000	6.586	-0.032	-0.032	0.000	0.000	0.000	0.000
6	A	33	HIS	0	0.022	0.018	9.073	0.014	0.014	0.000	0.000	0.000	0.000
7	A	34	ILE	0	-0.013	-0.016	11.705	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	35	ASP	-1	-0.801	-0.906	15.128	-0.100	-0.100	0.000	0.000	0.000	0.000
9	A	36	VAL	0	-0.027	-0.020	17.708	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	37	GLY	0	0.070	0.039	20.327	0.014	0.014	0.000	0.000	0.000	0.000
11	A	38	GLY	0	-0.022	-0.002	23.090	0.013	0.013	0.000	0.000	0.000	0.000
12	A	39	HIS	0	-0.073	-0.030	20.492	0.018	0.018	0.000	0.000	0.000	0.000
13	A	40	MET	0	-0.015	0.003	18.465	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	41	TYR	0	-0.052	-0.042	15.308	0.012	0.012	0.000	0.000	0.000	0.000
15	A	42	THR	0	0.011	-0.014	11.229	0.000	0.000	0.000	0.000	0.000	0.000
16	A	43	SER	0	-0.045	-0.026	10.076	0.055	0.055	0.000	0.000	0.000	0.000
17	A	44	SER	0	0.080	0.050	4.848	-0.062	0.036	-0.001	-0.032	-0.064	0.000
18	A	45	LEU	0	0.120	0.045	2.872	-0.467	0.161	0.130	-0.211	-0.546	0.000
19	A	46	ALA	0	-0.006	0.026	3.120	0.158	0.528	0.024	-0.093	-0.301	0.000
20	A	47	THR	0	-0.090	-0.042	4.826	0.453	0.508	-0.001	-0.005	-0.048	0.000
21	A	48	LEU	0	-0.034	-0.025	7.767	0.152	0.152	0.000	0.000	0.000	0.000
22	A	49	THR	0	-0.006	-0.013	6.438	0.126	0.126	0.000	0.000	0.000	0.000
23	A	50	LYS	1	0.816	0.924	9.008	0.454	0.454	0.000	0.000	0.000	0.000
24	A	51	TYR	0	-0.024	-0.027	9.939	0.077	0.077	0.000	0.000	0.000	0.000
25	A	52	PRO	0	0.037	0.026	12.210	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	53	GLU	-1	-0.853	-0.936	13.801	-0.250	-0.250	0.000	0.000	0.000	0.000
27	A	54	SER	0	-0.048	-0.026	15.104	0.020	0.020	0.000	0.000	0.000	0.000
28	A	55	ARG	1	0.803	0.866	16.293	0.174	0.174	0.000	0.000	0.000	0.000
29	A	56	ILE	0	-0.026	-0.013	12.409	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	57	GLY	0	0.014	0.014	11.847	-0.063	-0.063	0.000	0.000	0.000	0.000
31	A	58	ARG	1	0.808	0.877	12.041	0.197	0.197	0.000	0.000	0.000	0.000
32	A	59	LEU	0	-0.032	-0.015	14.276	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	60	PHE	0	-0.074	-0.038	8.817	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	61	ASP	-1	-0.876	-0.906	9.067	-0.609	-0.609	0.000	0.000	0.000	0.000
35	A	62	GLY	0	-0.056	-0.013	11.278	0.004	0.004	0.000	0.000	0.000	0.000
36	A	63	THR	0	-0.073	-0.057	13.759	0.066	0.066	0.000	0.000	0.000	0.000
37	A	64	GLU	-1	-0.795	-0.883	16.057	-0.189	-0.189	0.000	0.000	0.000	0.000
38	A	65	PRO	0	-0.012	-0.002	16.440	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	66	ILE	0	0.024	0.012	13.843	0.018	0.018	0.000	0.000	0.000	0.000
40	A	67	VAL	0	-0.011	-0.006	17.306	0.004	0.004	0.000	0.000	0.000	0.000
41	A	68	LEU	0	0.019	-0.001	14.570	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	69	ASP	-1	-0.819	-0.895	18.167	-0.088	-0.088	0.000	0.000	0.000	0.000
43	A	70	SER	0	0.003	-0.025	19.491	0.005	0.005	0.000	0.000	0.000	0.000
44	A	71	LEU	0	-0.029	-0.007	20.480	0.008	0.008	0.000	0.000	0.000	0.000
45	A	72	LYS	1	0.781	0.881	19.689	0.126	0.126	0.000	0.000	0.000	0.000
46	A	73	GLN	0	-0.047	-0.018	15.511	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	74	HIS	0	-0.058	-0.022	14.949	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	75	TYR	0	0.034	0.014	10.387	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	76	PHE	0	-0.008	0.010	15.560	0.018	0.018	0.000	0.000	0.000	0.000
50	A	77	ILE	0	-0.026	-0.023	15.395	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	78	ASP	-1	-0.910	-0.943	19.719	-0.109	-0.109	0.000	0.000	0.000	0.000
52	A	79	ARG	1	0.781	0.850	21.790	0.141	0.141	0.000	0.000	0.000	0.000
53	A	80	ASP	-1	-0.747	-0.884	23.761	-0.099	-0.099	0.000	0.000	0.000	0.000
54	A	81	GLY	0	0.030	0.028	22.324	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	82	GLN	0	-0.038	-0.016	22.363	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	83	MET	0	-0.016	-0.006	23.652	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	84	PHE	0	0.031	0.021	14.890	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	85	ARG	1	0.953	0.987	18.403	0.064	0.064	0.000	0.000	0.000	0.000
59	A	86	TYR	0	-0.002	-0.017	18.989	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	87	ILE	0	0.003	0.014	17.053	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	88	LEU	0	0.004	0.003	12.222	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	89	ASN	0	0.028	-0.006	14.649	-0.036	-0.036	0.000	0.000	0.000	0.000
63	A	90	PHE	0	0.040	0.057	16.333	0.001	0.001	0.000	0.000	0.000	0.000
64	A	91	LEU	0	0.028	0.023	12.318	0.000	0.000	0.000	0.000	0.000	0.000
65	A	92	ARG	1	0.898	0.965	11.763	0.178	0.178	0.000	0.000	0.000	0.000
66	A	93	THR	0	-0.074	-0.070	12.927	0.020	0.020	0.000	0.000	0.000	0.000
67	A	94	SER	0	-0.037	-0.010	14.895	0.008	0.008	0.000	0.000	0.000	0.000
68	A	95	LYS	1	0.954	0.992	16.777	0.088	0.088	0.000	0.000	0.000	0.000
69	A	96	LEU	0	0.025	0.028	20.031	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	97	LEU	0	-0.073	-0.031	19.929	0.014	0.014	0.000	0.000	0.000	0.000
71	A	98	ILE	0	-0.007	-0.006	23.386	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	99	PRO	0	-0.017	-0.017	26.286	0.005	0.005	0.000	0.000	0.000	0.000
73	A	100	ASP	-1	-0.813	-0.893	29.617	-0.041	-0.041	0.000	0.000	0.000	0.000
74	A	101	ASP	-1	-0.866	-0.926	32.633	-0.039	-0.039	0.000	0.000	0.000	0.000
75	A	102	PHE	0	-0.020	-0.009	27.460	0.000	0.000	0.000	0.000	0.000	0.000
76	A	103	LYS	1	0.848	0.906	32.268	0.041	0.041	0.000	0.000	0.000	0.000
77	A	104	ASP	-1	-0.915	-0.946	29.720	-0.064	-0.064	0.000	0.000	0.000	0.000
78	A	105	TYR	0	-0.008	-0.029	29.699	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	106	THR	0	0.028	0.000	29.931	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	107	LEU	0	0.034	0.023	28.257	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	108	LEU	0	0.025	0.003	23.284	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	109	TYR	0	-0.068	-0.065	25.579	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	110	GLU	-1	-0.814	-0.892	27.185	-0.103	-0.103	0.000	0.000	0.000	0.000
84	A	111	GLU	-1	-0.788	-0.860	22.835	-0.148	-0.148	0.000	0.000	0.000	0.000
85	A	112	ALA	0	0.013	-0.004	22.049	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	113	LYS	1	0.807	0.897	22.764	0.090	0.090	0.000	0.000	0.000	0.000
87	A	114	TYR	0	-0.006	0.006	20.936	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	115	PHE	0	0.028	-0.006	18.499	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	116	GLN	0	0.018	0.029	19.244	-0.035	-0.035	0.000	0.000	0.000	0.000
90	A	117	LEU	0	0.025	0.020	16.919	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	118	GLN	0	0.065	0.013	20.301	0.022	0.022	0.000	0.000	0.000	0.000
92	A	119	PRO	0	0.015	0.009	18.703	0.014	0.014	0.000	0.000	0.000	0.000
93	A	120	MET	0	-0.006	0.012	20.367	0.006	0.006	0.000	0.000	0.000	0.000
94	A	121	LEU	0	0.004	0.000	22.217	0.012	0.012	0.000	0.000	0.000	0.000
95	A	122	LEU	0	0.022	0.016	24.372	0.011	0.011	0.000	0.000	0.000	0.000
96	A	123	GLU	-1	-0.880	-0.950	22.965	-0.094	-0.094	0.000	0.000	0.000	0.000
97	A	124	MET	0	0.010	-0.002	25.282	0.005	0.005	0.000	0.000	0.000	0.000
98	A	125	GLU	-1	-0.853	-0.889	27.744	-0.085	-0.085	0.000	0.000	0.000	0.000
99	A	126	ARG	1	0.944	0.967	27.446	0.084	0.084	0.000	0.000	0.000	0.000
100	A	127	TRP	0	-0.013	0.002	28.517	0.004	0.004	0.000	0.000	0.000	0.000
101	A	128	LYS	1	0.855	0.910	30.572	0.062	0.062	0.000	0.000	0.000	0.000
102	A	129	GLN	0	-0.030	-0.018	33.428	0.002	0.002	0.000	0.000	0.000	0.000
103	A	130	ASP	-1	-0.887	-0.929	32.851	-0.048	-0.048	0.000	0.000	0.000	0.000
104	A	131	ARG	1	0.747	0.862	31.858	0.051	0.051	0.000	0.000	0.000	0.000
105	A	132	GLU	-1	-0.968	-0.953	37.224	-0.047	-0.047	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:ALA)