FMO DATABASE

FMODB ID: LJ839

Calculation Name: 4HBO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HBO

Chain ID: A

ChEMBL ID:

UniProt ID: P08563

Base Structure: X-ray

Registration Date: 2023-06-20

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	79
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-485980.154204
FMO2-HF: Nuclear repulsion	453742.713327
FMO2-HF: Total energy	-32237.440877
FMO2-MP2: Total energy	-32330.173089

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:25:GLU)

Summations of interaction energy for fragment #1(A:25:GLU)

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.
-7.531	0.89600000000001	10.634	-7.622	-11.439	0.021

Interaction energy analysis for fragmet #1(A:25:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.985 / q_NPA : -0.999

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	27	CYM	-1	-0.735	-0.793	3.813	42.424	45.080	-0.032	-1.425	-1.199	0.004
4	A	28	VAL	0	-0.026	-0.008	6.704	-3.196	-3.196	0.000	0.000	0.000	0.000
5	A	29	THR	0	-0.051	-0.055	10.418	0.350	0.350	0.000	0.000	0.000	0.000
6	A	30	SER	0	0.015	-0.012	13.293	-0.475	-0.475	0.000	0.000	0.000	0.000
7	A	31	TRP	0	-0.017	-0.008	16.863	-0.287	-0.287	0.000	0.000	0.000	0.000
8	A	32	LEU	0	-0.038	-0.023	19.927	-0.164	-0.164	0.000	0.000	0.000	0.000
9	A	33	TRP	0	0.000	0.012	22.414	0.190	0.190	0.000	0.000	0.000	0.000
10	A	34	SER	0	-0.016	-0.007	25.937	-0.187	-0.187	0.000	0.000	0.000	0.000
11	A	35	GLU	-1	-0.796	-0.885	29.235	9.067	9.067	0.000	0.000	0.000	0.000
12	A	36	GLY	0	-0.042	-0.013	32.892	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	37	GLU	-1	-0.886	-0.953	34.565	8.862	8.862	0.000	0.000	0.000	0.000
14	A	38	GLY	0	0.011	0.011	34.205	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	39	ALA	0	-0.055	-0.007	30.565	0.285	0.285	0.000	0.000	0.000	0.000
16	A	40	VAL	0	-0.006	-0.004	26.038	0.136	0.136	0.000	0.000	0.000	0.000
17	A	41	PHE	0	0.002	-0.023	23.135	0.019	0.019	0.000	0.000	0.000	0.000
18	A	42	TYR	0	0.020	0.001	19.151	0.075	0.075	0.000	0.000	0.000	0.000
19	A	43	ARG	1	0.939	0.971	17.886	-14.504	-14.504	0.000	0.000	0.000	0.000
20	A	44	VAL	0	0.022	0.022	15.297	0.358	0.358	0.000	0.000	0.000	0.000
21	A	45	ASP	-1	-0.836	-0.887	10.604	25.264	25.264	0.000	0.000	0.000	0.000
22	A	46	LEU	0	-0.055	-0.009	9.920	0.324	0.324	0.000	0.000	0.000	0.000
23	A	47	HIS	1	0.742	0.765	4.781	-38.301	-38.192	-0.001	-0.003	-0.105	0.000
24	A	48	PHE	0	-0.026	-0.001	4.582	-2.062	-1.809	-0.001	-0.036	-0.216	0.000
25	A	49	THR	0	0.040	0.027	2.098	-20.839	-15.430	10.668	-6.158	-9.919	0.017
26	A	67	MET	0	0.001	-0.016	14.227	-0.452	-0.452	0.000	0.000	0.000	0.000
27	A	68	TYR	0	-0.053	-0.025	15.833	-1.134	-1.134	0.000	0.000	0.000	0.000
28	A	69	ASN	0	0.042	0.007	15.371	0.159	0.159	0.000	0.000	0.000	0.000
29	A	70	PRO	0	-0.022	0.013	14.417	0.778	0.778	0.000	0.000	0.000	0.000
30	A	71	CYS	0	0.056	-0.004	10.102	1.689	1.689	0.000	0.000	0.000	0.000
31	A	72	GLY	0	-0.071	-0.067	11.922	-0.406	-0.406	0.000	0.000	0.000	0.000
32	A	73	PRO	0	0.010	-0.030	14.578	-0.530	-0.530	0.000	0.000	0.000	0.000
33	A	74	GLU	-1	-0.899	-0.845	17.795	16.151	16.151	0.000	0.000	0.000	0.000
34	A	75	PRO	0	-0.040	-0.035	17.952	-0.671	-0.671	0.000	0.000	0.000	0.000
35	A	76	PRO	0	0.056	0.023	20.935	-0.373	-0.373	0.000	0.000	0.000	0.000
36	A	77	ALA	0	0.099	0.044	23.346	0.213	0.213	0.000	0.000	0.000	0.000
37	A	78	HIS	0	-0.050	-0.028	24.406	0.074	0.074	0.000	0.000	0.000	0.000
38	A	79	VAL	0	0.019	0.008	21.442	-0.190	-0.190	0.000	0.000	0.000	0.000
39	A	80	VAL	0	0.055	0.049	19.371	0.333	0.333	0.000	0.000	0.000	0.000
40	A	81	ARG	1	0.897	0.953	21.649	-11.129	-11.129	0.000	0.000	0.000	0.000
41	A	82	ALA	0	-0.051	-0.038	23.459	-0.592	-0.592	0.000	0.000	0.000	0.000
42	A	83	TYR	0	0.057	0.042	15.718	-0.511	-0.511	0.000	0.000	0.000	0.000
43	A	84	ASN	0	0.026	0.012	19.024	0.563	0.563	0.000	0.000	0.000	0.000
44	A	85	GLN	0	-0.025	-0.002	21.099	-0.253	-0.253	0.000	0.000	0.000	0.000
45	A	86	PRO	0	0.083	0.037	23.767	0.154	0.154	0.000	0.000	0.000	0.000
46	A	87	ALA	0	-0.027	0.003	24.664	-0.530	-0.530	0.000	0.000	0.000	0.000
47	A	88	GLY	0	-0.007	-0.011	26.302	0.098	0.098	0.000	0.000	0.000	0.000
48	A	89	ASP	-1	-0.875	-0.908	27.659	9.443	9.443	0.000	0.000	0.000	0.000
49	A	90	VAL	0	0.000	-0.016	25.354	0.368	0.368	0.000	0.000	0.000	0.000
50	A	91	ARG	1	0.835	0.905	28.405	-9.496	-9.496	0.000	0.000	0.000	0.000
51	A	92	GLY	0	0.051	0.027	28.408	-0.277	-0.277	0.000	0.000	0.000	0.000
52	A	93	VAL	0	-0.006	-0.005	24.887	0.408	0.408	0.000	0.000	0.000	0.000
53	A	94	TRP	0	-0.026	-0.004	25.283	-0.367	-0.367	0.000	0.000	0.000	0.000
54	A	95	GLY	0	0.025	0.011	23.277	0.554	0.554	0.000	0.000	0.000	0.000
55	A	96	LYS	1	0.910	0.941	23.014	-12.552	-12.552	0.000	0.000	0.000	0.000
56	A	97	GLY	0	0.057	0.003	21.840	0.495	0.495	0.000	0.000	0.000	0.000
57	A	98	GLU	-1	-0.945	-0.984	18.042	14.514	14.514	0.000	0.000	0.000	0.000
58	A	99	ARG	0	0.003	0.066	12.710	0.373	0.373	0.000	0.000	0.000	0.000
59	A	100	THR	0	-0.023	-0.036	18.937	-0.564	-0.564	0.000	0.000	0.000	0.000
60	A	101	TYR	0	-0.024	-0.013	16.031	0.605	0.605	0.000	0.000	0.000	0.000
61	A	102	ALA	0	0.009	0.011	21.246	-0.678	-0.678	0.000	0.000	0.000	0.000
62	A	103	GLU	-1	-0.916	-0.958	22.949	11.097	11.097	0.000	0.000	0.000	0.000
63	A	104	GLN	0	0.018	0.003	23.137	0.010	0.010	0.000	0.000	0.000	0.000
64	A	105	ASP	-1	-0.803	-0.879	26.949	10.113	10.113	0.000	0.000	0.000	0.000
65	A	106	PHE	0	0.011	-0.009	25.174	-0.126	-0.126	0.000	0.000	0.000	0.000
66	A	107	ARG	1	0.929	0.968	30.562	-8.602	-8.602	0.000	0.000	0.000	0.000
67	A	108	VAL	0	0.045	0.028	28.577	-0.030	-0.030	0.000	0.000	0.000	0.000
68	A	109	GLY	0	-0.010	-0.013	31.820	-0.044	-0.044	0.000	0.000	0.000	0.000
69	A	110	GLY	0	-0.011	-0.012	34.431	-0.305	-0.305	0.000	0.000	0.000	0.000
70	A	111	THR	0	-0.026	-0.003	31.182	-0.071	-0.071	0.000	0.000	0.000	0.000
71	A	112	ARG	1	0.810	0.875	31.837	-8.967	-8.967	0.000	0.000	0.000	0.000
72	A	113	TRP	0	-0.022	-0.005	25.066	0.148	0.148	0.000	0.000	0.000	0.000
73	A	114	HIS	1	0.844	0.905	26.906	-10.667	-10.667	0.000	0.000	0.000	0.000
74	A	115	ARG	1	0.818	0.884	20.530	-13.093	-13.093	0.000	0.000	0.000	0.000
75	A	116	LEU	0	-0.003	0.014	20.756	-0.199	-0.199	0.000	0.000	0.000	0.000
76	A	117	LEU	0	0.043	0.006	17.288	0.676	0.676	0.000	0.000	0.000	0.000
77	A	118	ARG	0	-0.055	-0.028	14.361	-0.297	-0.297	0.000	0.000	0.000	0.000
78	A	119	MET	0	-0.008	-0.017	16.884	0.181	0.181	0.000	0.000	0.000	0.000
79	A	120	PRO	0	0.007	0.048	15.237	-0.957	-0.957	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:GLU)