FMO DATABASE

FMODB ID: 53LJZ

Calculation Name: 1HBX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HBX

Chain ID: A

ChEMBL ID:

UniProt ID: P28324

Base Structure: X-ray

Registration Date: 2023-06-21

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	87
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-521755.765928
FMO2-HF: Nuclear repulsion	487096.806631
FMO2-HF: Total energy	-34658.959297
FMO2-MP2: Total energy	-34759.083594

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:137:GLY)

Summations of interaction energy for fragment #1(A:137:GLY)

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.
1.787	2.846	0.002	-0.734	-0.326	0.002

Interaction energy analysis for fragmet #1(A:137:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.018

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	139	LYS	1	1.053	1.020	3.444	0.040	1.099	0.002	-0.734	-0.326	0.002
4	A	140	THR	0	0.037	-0.003	5.922	0.471	0.471	0.000	0.000	0.000	0.000
5	A	141	ARG	1	0.994	0.990	6.948	0.214	0.214	0.000	0.000	0.000	0.000
6	A	142	GLY	0	-0.018	0.019	7.764	0.077	0.077	0.000	0.000	0.000	0.000
7	A	143	ARG	1	0.950	0.973	10.489	0.248	0.248	0.000	0.000	0.000	0.000
8	A	144	VAL	0	0.032	0.013	12.061	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	145	LYS	1	0.944	0.979	14.338	0.128	0.128	0.000	0.000	0.000	0.000
10	A	146	ILE	0	-0.005	-0.002	17.339	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	147	LYS	1	0.906	0.952	20.016	0.062	0.062	0.000	0.000	0.000	0.000
12	A	148	MET	0	-0.056	-0.018	23.185	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	149	GLU	-1	-0.800	-0.906	26.009	-0.054	-0.054	0.000	0.000	0.000	0.000
14	A	150	PHE	0	0.059	0.023	26.882	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	151	ILE	0	-0.039	-0.021	22.946	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	152	ASP	-1	-0.782	-0.893	26.297	-0.050	-0.050	0.000	0.000	0.000	0.000
17	A	153	ASN	0	-0.029	-0.026	21.183	0.007	0.007	0.000	0.000	0.000	0.000
18	A	154	LYS	1	1.063	1.024	24.813	0.041	0.041	0.000	0.000	0.000	0.000
19	A	155	LEU	0	0.062	0.055	21.317	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	156	ARG	1	0.982	0.993	18.635	0.109	0.109	0.000	0.000	0.000	0.000
21	A	157	ARG	1	0.792	0.897	22.181	0.049	0.049	0.000	0.000	0.000	0.000
22	A	158	TYR	0	0.084	0.048	25.475	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	159	THR	0	-0.027	-0.039	20.474	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	160	THR	0	-0.022	-0.011	21.653	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	161	PHE	0	0.051	0.017	23.723	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	162	SER	0	0.005	0.004	25.234	0.004	0.004	0.000	0.000	0.000	0.000
27	A	163	LYS	1	0.904	0.947	18.850	0.181	0.181	0.000	0.000	0.000	0.000
28	A	164	ARG	1	0.947	0.962	23.136	0.110	0.110	0.000	0.000	0.000	0.000
29	A	165	LYS	1	0.937	1.010	26.546	0.074	0.074	0.000	0.000	0.000	0.000
30	A	166	THR	0	-0.062	-0.047	26.818	0.004	0.004	0.000	0.000	0.000	0.000
31	A	167	GLY	0	0.013	0.002	27.476	0.002	0.002	0.000	0.000	0.000	0.000
32	A	168	ILE	0	-0.009	0.015	28.346	0.002	0.002	0.000	0.000	0.000	0.000
33	A	169	MET	0	0.056	0.033	31.164	0.005	0.005	0.000	0.000	0.000	0.000
34	A	170	LYS	1	0.930	0.974	27.674	0.103	0.103	0.000	0.000	0.000	0.000
35	A	171	LYS	1	0.931	0.942	27.906	0.092	0.092	0.000	0.000	0.000	0.000
36	A	172	ALA	0	-0.005	0.009	32.656	0.003	0.003	0.000	0.000	0.000	0.000
37	A	173	TYR	0	0.032	0.035	34.643	0.002	0.002	0.000	0.000	0.000	0.000
38	A	174	GLU	-1	-0.873	-0.940	30.999	-0.084	-0.084	0.000	0.000	0.000	0.000
39	A	175	LEU	0	0.029	0.036	35.447	0.002	0.002	0.000	0.000	0.000	0.000
40	A	176	SER	0	0.014	-0.013	37.250	0.003	0.003	0.000	0.000	0.000	0.000
41	A	177	THR	0	-0.086	-0.043	37.982	0.003	0.003	0.000	0.000	0.000	0.000
42	A	178	LEU	0	-0.053	-0.034	34.717	0.002	0.002	0.000	0.000	0.000	0.000
43	A	179	THR	0	-0.066	-0.022	39.065	0.003	0.003	0.000	0.000	0.000	0.000
44	A	180	GLY	0	0.053	0.039	41.634	0.002	0.002	0.000	0.000	0.000	0.000
45	A	181	THR	0	-0.049	-0.037	42.077	0.002	0.002	0.000	0.000	0.000	0.000
46	A	182	GLN	0	-0.014	-0.014	43.846	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	183	VAL	0	0.040	0.005	39.079	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	184	LEU	0	0.020	0.004	42.125	0.000	0.000	0.000	0.000	0.000	0.000
49	A	185	LEU	0	-0.047	-0.020	34.809	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	186	LEU	0	0.032	0.003	38.722	0.001	0.001	0.000	0.000	0.000	0.000
51	A	187	VAL	0	-0.056	-0.025	33.280	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	188	ALA	0	0.089	0.042	36.656	0.000	0.000	0.000	0.000	0.000	0.000
53	A	189	SER	0	-0.073	-0.004	33.757	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	190	GLU	-1	-0.799	-0.895	31.854	-0.053	-0.053	0.000	0.000	0.000	0.000
55	A	191	THR	0	-0.095	-0.074	33.516	0.002	0.002	0.000	0.000	0.000	0.000
56	A	192	GLY	0	0.058	0.025	36.447	0.002	0.002	0.000	0.000	0.000	0.000
57	A	193	HIS	0	0.016	0.015	37.041	0.000	0.000	0.000	0.000	0.000	0.000
58	A	194	VAL	0	0.048	0.014	38.367	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	195	TYR	0	-0.014	-0.011	34.361	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	196	THR	0	-0.028	-0.020	37.526	0.000	0.000	0.000	0.000	0.000	0.000
61	A	197	PHE	0	0.048	0.018	37.941	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	198	ALA	0	0.019	0.005	39.903	0.001	0.001	0.000	0.000	0.000	0.000
63	A	199	THR	0	0.030	0.042	42.754	0.000	0.000	0.000	0.000	0.000	0.000
64	A	200	ARG	1	1.049	1.011	44.864	0.033	0.033	0.000	0.000	0.000	0.000
65	A	201	LYS	1	0.901	0.938	48.361	0.031	0.031	0.000	0.000	0.000	0.000
66	A	202	LEU	0	0.043	0.026	45.398	0.001	0.001	0.000	0.000	0.000	0.000
67	A	203	GLN	0	0.028	0.035	45.456	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	204	PRO	0	0.004	-0.004	48.245	0.000	0.000	0.000	0.000	0.000	0.000
69	A	205	MET	0	0.014	0.017	47.282	0.001	0.001	0.000	0.000	0.000	0.000
70	A	206	ILE	0	-0.028	-0.021	44.326	0.000	0.000	0.000	0.000	0.000	0.000
71	A	207	THR	0	-0.053	-0.021	47.661	0.000	0.000	0.000	0.000	0.000	0.000
72	A	208	SER	0	-0.036	-0.039	50.169	0.001	0.001	0.000	0.000	0.000	0.000
73	A	209	GLU	-1	-0.826	-0.927	52.545	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	210	THR	0	0.009	-0.003	54.459	0.000	0.000	0.000	0.000	0.000	0.000
75	A	211	GLY	0	0.028	0.026	51.262	0.000	0.000	0.000	0.000	0.000	0.000
76	A	212	LYS	1	0.915	0.962	49.161	0.027	0.027	0.000	0.000	0.000	0.000
77	A	213	ALA	0	0.001	0.017	49.989	0.000	0.000	0.000	0.000	0.000	0.000
78	A	214	LEU	0	0.023	0.010	50.104	0.000	0.000	0.000	0.000	0.000	0.000
79	A	215	ILE	0	-0.008	-0.020	45.001	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	216	GLN	0	0.028	0.016	46.661	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	217	THR	0	-0.019	0.000	48.145	0.000	0.000	0.000	0.000	0.000	0.000
82	A	218	CYS	0	-0.041	-0.035	45.889	0.000	0.000	0.000	0.000	0.000	0.000
83	A	219	LEU	0	-0.062	-0.032	41.684	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	220	ASN	0	-0.028	-0.009	44.521	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	221	SER	0	-0.064	-0.013	46.992	0.002	0.002	0.000	0.000	0.000	0.000
86	A	222	PRO	0	-0.037	-0.013	46.199	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	223	ASP	-1	-0.958	-0.975	41.964	-0.031	-0.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:137:GLY)