FMO DATABASE

FMODB ID: LZ169

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

Total energy (hartree)

FMO2-HF: Electronic energy	-885702.866295
FMO2-HF: Nuclear repulsion	841905.94248
FMO2-HF: Total energy	-43796.923815
FMO2-MP2: Total energy	-43924.721706

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.
-5.199	-0.685	0.235	-2.055	-2.696	0.005

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 : 0.042 / q_NPA : 0.016

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	-0.040	-0.007	2.767	-3.861	-0.562	0.083	-1.700	-1.683	0.005
4	A	31	PRO	0	0.011	-0.006	4.547	-1.050	-0.990	-0.001	-0.011	-0.048	0.000
5	A	32	VAL	0	-0.008	0.005	6.655	-0.030	-0.030	0.000	0.000	0.000	0.000
6	A	33	HIS	0	0.011	0.005	9.117	0.003	0.003	0.000	0.000	0.000	0.000
7	A	34	ILE	0	-0.019	-0.015	11.623	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	35	ASP	-1	-0.774	-0.889	15.123	-0.080	-0.080	0.000	0.000	0.000	0.000
9	A	36	VAL	0	-0.021	-0.016	17.695	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	37	GLY	0	0.062	0.033	20.319	0.013	0.013	0.000	0.000	0.000	0.000
11	A	38	GLY	0	-0.026	0.000	23.067	0.012	0.012	0.000	0.000	0.000	0.000
12	A	39	HIS	0	-0.066	-0.025	20.550	0.017	0.017	0.000	0.000	0.000	0.000
13	A	40	MET	0	-0.006	0.007	18.508	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	41	TYR	0	-0.080	-0.079	15.376	0.011	0.011	0.000	0.000	0.000	0.000
15	A	42	THR	0	0.022	-0.001	11.285	0.001	0.001	0.000	0.000	0.000	0.000
16	A	43	SER	0	-0.052	-0.019	9.928	0.025	0.025	0.000	0.000	0.000	0.000
17	A	44	SER	0	0.081	0.041	4.814	-0.043	0.057	-0.001	-0.036	-0.063	0.000
18	A	45	LEU	0	0.119	0.045	2.872	-0.521	0.097	0.128	-0.206	-0.541	0.000
19	A	46	ALA	0	-0.002	0.050	3.095	0.099	0.481	0.027	-0.096	-0.313	0.000
20	A	47	THR	0	-0.087	-0.043	4.760	0.464	0.519	-0.001	-0.006	-0.048	0.000
21	A	48	LEU	0	-0.040	-0.031	7.762	0.152	0.152	0.000	0.000	0.000	0.000
22	A	49	THR	0	0.002	-0.029	6.369	0.089	0.089	0.000	0.000	0.000	0.000
23	A	50	LYS	1	0.843	0.948	8.995	0.477	0.477	0.000	0.000	0.000	0.000
24	A	51	TYR	0	-0.007	-0.014	9.888	0.081	0.081	0.000	0.000	0.000	0.000
25	A	52	PRO	0	0.053	0.046	12.258	0.004	0.004	0.000	0.000	0.000	0.000
26	A	53	GLU	-1	-0.864	-0.942	13.790	-0.260	-0.260	0.000	0.000	0.000	0.000
27	A	54	SER	0	-0.070	-0.049	15.210	0.021	0.021	0.000	0.000	0.000	0.000
28	A	55	ARG	1	0.806	0.859	16.283	0.171	0.171	0.000	0.000	0.000	0.000
29	A	56	ILE	0	-0.018	-0.011	12.433	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	57	GLY	0	0.024	0.022	11.835	-0.062	-0.062	0.000	0.000	0.000	0.000
31	A	58	ARG	1	0.839	0.902	12.035	0.208	0.208	0.000	0.000	0.000	0.000
32	A	59	LEU	0	-0.032	-0.016	14.257	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	60	PHE	0	-0.083	-0.042	8.841	0.008	0.008	0.000	0.000	0.000	0.000
34	A	61	ASP	-1	-0.884	-0.943	9.067	-0.719	-0.719	0.000	0.000	0.000	0.000
35	A	62	GLY	0	-0.089	-0.024	11.278	0.006	0.006	0.000	0.000	0.000	0.000
36	A	63	THR	0	-0.051	-0.022	13.764	0.052	0.052	0.000	0.000	0.000	0.000
37	A	64	GLU	-1	-0.811	-0.894	16.040	-0.187	-0.187	0.000	0.000	0.000	0.000
38	A	65	PRO	0	-0.015	-0.003	16.440	-0.028	-0.028	0.000	0.000	0.000	0.000
39	A	66	ILE	0	0.033	0.017	13.890	0.018	0.018	0.000	0.000	0.000	0.000
40	A	67	VAL	0	-0.006	-0.005	17.307	0.005	0.005	0.000	0.000	0.000	0.000
41	A	68	LEU	0	0.019	-0.004	14.341	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	69	ASP	-1	-0.849	-0.913	18.147	-0.074	-0.074	0.000	0.000	0.000	0.000
43	A	70	SER	0	-0.028	-0.034	19.496	0.010	0.010	0.000	0.000	0.000	0.000
44	A	71	LEU	0	0.016	0.014	20.481	0.009	0.009	0.000	0.000	0.000	0.000
45	A	72	LYS	1	0.773	0.867	19.263	0.111	0.111	0.000	0.000	0.000	0.000
46	A	73	GLN	0	-0.018	-0.003	15.402	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	74	HIS	0	-0.084	-0.030	14.973	0.002	0.002	0.000	0.000	0.000	0.000
48	A	75	TYR	0	0.033	0.009	10.471	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	76	PHE	0	0.000	0.011	15.560	0.019	0.019	0.000	0.000	0.000	0.000
50	A	77	ILE	0	-0.034	-0.023	15.506	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	78	ASP	-1	-0.927	-0.953	19.714	-0.100	-0.100	0.000	0.000	0.000	0.000
52	A	79	ARG	1	0.782	0.862	21.837	0.132	0.132	0.000	0.000	0.000	0.000
53	A	80	ASP	-1	-0.772	-0.902	23.752	-0.086	-0.086	0.000	0.000	0.000	0.000
54	A	81	GLY	0	0.043	0.034	22.312	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	82	GLN	0	-0.022	0.014	22.351	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	83	MET	0	-0.006	0.004	23.636	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	84	PHE	0	0.044	0.027	14.852	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	85	ARG	1	0.966	0.989	18.387	0.051	0.051	0.000	0.000	0.000	0.000
59	A	86	TYR	0	-0.016	-0.018	18.971	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	87	ILE	0	0.013	0.016	17.101	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	88	LEU	0	0.002	0.003	12.137	-0.029	-0.029	0.000	0.000	0.000	0.000
62	A	89	ASN	0	0.018	-0.012	14.579	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	90	PHE	0	0.027	0.040	16.268	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	91	LEU	0	0.021	0.019	12.223	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	92	ARG	1	0.896	0.953	11.699	0.152	0.152	0.000	0.000	0.000	0.000
66	A	93	THR	0	-0.079	-0.063	12.863	0.016	0.016	0.000	0.000	0.000	0.000
67	A	94	SER	0	-0.039	-0.012	14.558	0.007	0.007	0.000	0.000	0.000	0.000
68	A	95	LYS	1	0.952	0.986	16.721	0.089	0.089	0.000	0.000	0.000	0.000
69	A	96	LEU	0	0.038	0.034	19.968	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	97	LEU	0	-0.083	-0.036	19.833	0.014	0.014	0.000	0.000	0.000	0.000
71	A	98	ILE	0	-0.008	-0.010	23.321	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	99	PRO	0	-0.024	-0.018	26.219	0.004	0.004	0.000	0.000	0.000	0.000
73	A	100	ASP	-1	-0.881	-0.934	29.550	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	101	ASP	-1	-0.891	-0.944	32.567	-0.037	-0.037	0.000	0.000	0.000	0.000
75	A	102	PHE	0	-0.055	-0.041	27.392	0.000	0.000	0.000	0.000	0.000	0.000
76	A	103	LYS	1	0.910	0.945	32.199	0.038	0.038	0.000	0.000	0.000	0.000
77	A	104	ASP	-1	-0.880	-0.918	29.795	-0.060	-0.060	0.000	0.000	0.000	0.000
78	A	105	TYR	0	0.033	-0.007	29.682	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	106	THR	0	0.017	-0.006	29.914	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	107	LEU	0	0.048	0.034	28.182	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	108	LEU	0	0.033	0.005	23.328	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	109	TYR	0	-0.090	-0.078	25.563	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	110	GLU	-1	-0.928	-0.965	27.170	-0.100	-0.100	0.000	0.000	0.000	0.000
84	A	111	GLU	-1	-0.805	-0.884	22.918	-0.139	-0.139	0.000	0.000	0.000	0.000
85	A	112	ALA	0	0.021	0.001	22.034	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	113	LYS	1	0.926	0.973	22.750	0.089	0.089	0.000	0.000	0.000	0.000
87	A	114	TYR	0	-0.012	0.006	21.067	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	115	PHE	0	0.016	0.000	18.468	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	116	GLN	0	0.022	0.030	19.231	-0.038	-0.038	0.000	0.000	0.000	0.000
90	A	117	LEU	0	0.029	0.020	16.856	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	118	GLN	0	0.061	0.008	20.285	0.020	0.020	0.000	0.000	0.000	0.000
92	A	119	PRO	0	0.013	0.008	18.711	0.014	0.014	0.000	0.000	0.000	0.000
93	A	120	MET	0	0.010	0.024	20.354	0.006	0.006	0.000	0.000	0.000	0.000
94	A	121	LEU	0	-0.002	-0.007	22.157	0.013	0.013	0.000	0.000	0.000	0.000
95	A	122	LEU	0	0.033	0.020	24.290	0.011	0.011	0.000	0.000	0.000	0.000
96	A	123	GLU	-1	-0.890	-0.952	22.657	-0.106	-0.106	0.000	0.000	0.000	0.000
97	A	124	MET	0	-0.008	-0.008	25.130	0.007	0.007	0.000	0.000	0.000	0.000
98	A	125	GLU	-1	-0.851	-0.903	27.682	-0.086	-0.086	0.000	0.000	0.000	0.000
99	A	126	ARG	1	0.948	0.967	27.659	0.087	0.087	0.000	0.000	0.000	0.000
100	A	127	TRP	0	-0.021	0.007	28.440	0.004	0.004	0.000	0.000	0.000	0.000
101	A	128	LYS	1	0.852	0.938	30.511	0.065	0.065	0.000	0.000	0.000	0.000
102	A	129	GLN	0	-0.034	-0.020	33.365	0.001	0.001	0.000	0.000	0.000	0.000
103	A	130	ASP	-1	-0.897	-0.938	32.717	-0.051	-0.051	0.000	0.000	0.000	0.000
104	A	131	ARG	1	0.785	0.891	31.372	0.054	0.054	0.000	0.000	0.000	0.000
105	A	132	GLU	-1	-0.969	-0.970	37.189	-0.046	-0.046	0.000	0.000	0.000	0.000

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