FMO DATABASE

FMODB ID: LZ739

Calculation Name: 4HQE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HQE

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

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	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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-776583.58129
FMO2-HF: Nuclear repulsion	733904.179542
FMO2-HF: Total energy	-42679.401747
FMO2-MP2: Total energy	-42801.664838

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:1:MET)

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

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.
0.937	3.431	0.002	-1.051	-1.445	0

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.011

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].
3	A	3	GLU	-1	-0.936	-0.945	3.251	1.702	4.135	0.003	-1.035	-1.401
4	A	4	VAL	0	0.027	0.022	4.553	-0.762	-0.701	-0.001	-0.016	-0.044
5	A	5	CYS	0	-0.042	-0.001	8.310	-0.040	-0.040	0.000	0.000	0.000
6	A	6	PRO	0	0.119	0.046	10.181	0.012	0.012	0.000	0.000	0.000
7	A	7	TYR	0	0.045	0.016	12.768	-0.003	-0.003	0.000	0.000	0.000
8	A	8	LEU	0	0.024	0.012	13.652	-0.003	-0.003	0.000	0.000	0.000
9	A	9	GLU	-1	-0.862	-0.929	12.363	0.178	0.178	0.000	0.000	0.000
10	A	10	GLU	-1	-0.881	-0.958	15.065	0.030	0.030	0.000	0.000	0.000
11	A	11	THR	0	-0.030	-0.026	18.080	-0.010	-0.010	0.000	0.000	0.000
12	A	12	PHE	0	-0.006	-0.016	17.109	-0.007	-0.007	0.000	0.000	0.000
13	A	13	LYS	1	0.771	0.905	16.197	-0.083	-0.083	0.000	0.000	0.000
14	A	14	ILE	0	-0.032	0.000	21.414	-0.005	-0.005	0.000	0.000	0.000
15	A	15	LEU	0	0.049	0.011	22.230	-0.003	-0.003	0.000	0.000	0.000
16	A	16	GLY	0	-0.013	0.016	21.973	-0.004	-0.004	0.000	0.000	0.000
17	A	17	ARG	1	0.879	0.937	22.889	-0.012	-0.012	0.000	0.000	0.000
18	A	18	SER	0	0.028	0.008	26.273	-0.002	-0.002	0.000	0.000	0.000
19	A	19	TRP	0	0.054	-0.012	29.705	0.001	0.001	0.000	0.000	0.000
20	A	20	ASN	0	-0.032	-0.026	27.261	-0.002	-0.002	0.000	0.000	0.000
21	A	21	GLY	0	0.064	0.035	28.774	0.000	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.000	-0.003	29.389	-0.001	-0.001	0.000	0.000	0.000
23	A	23	ILE	0	-0.027	-0.016	32.948	0.000	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.034	0.025	28.924	0.000	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.035	0.028	32.307	0.000	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.021	-0.032	33.867	0.000	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.026	-0.005	36.125	0.000	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.033	-0.027	34.646	0.000	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.877	0.938	36.786	0.011	0.011	0.000	0.000	0.000
30	A	30	CYS	0	-0.065	-0.010	39.732	0.000	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.019	-0.023	42.075	0.000	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.868	-0.938	43.158	-0.006	-0.006	0.000	0.000	0.000
33	A	33	CYS	0	-0.038	-0.005	38.090	0.000	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.010	-0.008	39.547	0.001	0.001	0.000	0.000	0.000
35	A	35	ALA	0	0.008	0.002	41.697	0.000	0.000	0.000	0.000	0.000
36	A	36	HIS	0	0.007	0.007	43.095	0.001	0.001	0.000	0.000	0.000
37	A	37	PHE	0	-0.001	-0.018	41.398	0.000	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.025	-0.004	43.827	0.000	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.791	-0.878	44.788	-0.006	-0.006	0.000	0.000	0.000
40	A	40	MET	0	0.047	0.041	39.498	0.000	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.872	0.939	41.655	0.006	0.006	0.000	0.000	0.000
42	A	42	ARG	1	0.760	0.849	43.212	0.006	0.006	0.000	0.000	0.000
43	A	43	ASP	-1	-0.804	-0.862	42.835	-0.008	-0.008	0.000	0.000	0.000
44	A	44	LEU	0	0.008	0.010	36.871	0.000	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.867	0.950	39.927	0.008	0.008	0.000	0.000	0.000
46	A	46	THR	0	-0.015	-0.022	38.804	0.000	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.007	0.035	36.508	0.000	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.027	0.004	39.600	0.000	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.088	0.028	40.505	0.000	0.000	0.000	0.000	0.000
50	A	50	ARG	1	1.001	0.998	38.146	0.002	0.002	0.000	0.000	0.000
51	A	51	ALA	0	0.014	0.010	36.204	0.001	0.001	0.000	0.000	0.000
52	A	52	LEU	0	0.026	0.015	36.259	0.001	0.001	0.000	0.000	0.000
53	A	53	SER	0	0.018	0.006	37.454	0.000	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.042	-0.022	34.523	0.000	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.839	0.917	29.169	-0.002	-0.002	0.000	0.000	0.000
56	A	56	LEU	0	-0.001	-0.003	33.229	0.000	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.049	-0.024	35.108	0.000	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.787	-0.866	28.294	0.006	0.006	0.000	0.000	0.000
59	A	59	LEU	0	-0.002	-0.018	29.534	0.001	0.001	0.000	0.000	0.000
60	A	60	ALA	0	0.025	0.027	31.521	0.000	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.043	-0.015	29.629	-0.001	-0.001	0.000	0.000	0.000
62	A	62	TRP	0	-0.011	0.004	21.946	0.000	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.877	-0.932	28.523	-0.001	-0.001	0.000	0.000	0.000
64	A	64	LEU	0	-0.028	-0.004	26.986	-0.001	-0.001	0.000	0.000	0.000
65	A	65	VAL	0	-0.029	-0.026	31.277	-0.001	-0.001	0.000	0.000	0.000
66	A	66	GLU	-1	-0.830	-0.905	34.881	-0.003	-0.003	0.000	0.000	0.000
67	A	67	LYS	1	0.897	0.948	37.573	0.002	0.002	0.000	0.000	0.000
68	A	68	GLN	0	-0.027	-0.020	40.439	0.000	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.025	-0.028	43.496	0.000	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.082	0.043	46.613	0.000	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.032	-0.011	49.793	0.000	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.016	-0.020	52.747	0.000	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.002	-0.024	55.356	0.000	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.030	0.030	55.973	0.000	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.037	-0.001	50.436	0.000	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.010	0.010	49.956	0.000	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.052	-0.034	44.506	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.001	0.004	43.442	0.000	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.029	-0.024	38.908	0.000	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.060	0.029	39.215	0.000	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.048	0.005	33.042	0.001	0.001	0.000	0.000	0.000
82	A	82	THR	0	0.011	0.000	32.323	-0.001	-0.001	0.000	0.000	0.000
83	A	83	GLU	-1	-0.757	-0.887	33.353	-0.008	-0.008	0.000	0.000	0.000
84	A	84	LYS	1	0.813	0.912	26.752	0.000	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.024	-0.004	29.200	0.000	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.816	0.889	31.056	0.007	0.007	0.000	0.000	0.000
87	A	87	ALA	0	0.012	0.017	28.353	-0.001	-0.001	0.000	0.000	0.000
88	A	88	LEU	0	-0.017	-0.018	24.810	-0.001	-0.001	0.000	0.000	0.000
89	A	89	ALA	0	-0.003	-0.013	27.806	-0.001	-0.001	0.000	0.000	0.000
90	A	90	GLU	-1	-0.853	-0.910	30.241	-0.017	-0.017	0.000	0.000	0.000
91	A	91	ALA	0	-0.065	-0.024	24.893	-0.002	-0.002	0.000	0.000	0.000
92	A	92	LEU	0	-0.054	-0.041	25.698	-0.002	-0.002	0.000	0.000	0.000
93	A	93	HIS	0	0.012	0.005	27.939	-0.001	-0.001	0.000	0.000	0.000
94	A	94	PRO	0	-0.023	-0.014	26.119	-0.001	-0.001	0.000	0.000	0.000
95	A	95	ILE	0	-0.024	-0.010	24.025	-0.002	-0.002	0.000	0.000	0.000
96	A	96	GLU	-1	-0.886	-0.935	27.399	-0.016	-0.016	0.000	0.000	0.000
97	A	97	ALA	0	-0.004	-0.006	30.473	0.000	0.000	0.000	0.000	0.000
98	A	98	TRP	0	-0.027	-0.012	25.242	0.001	0.001	0.000	0.000	0.000
99	A	99	ALA	0	0.016	-0.014	28.899	-0.001	-0.001	0.000	0.000	0.000
100	A	100	GLN	0	-0.009	-0.009	30.602	0.000	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.069	-0.024	30.773	0.001	0.001	0.000	0.000	0.000
102	A	102	TYR	0	-0.061	-0.027	27.932	-0.002	-0.002	0.000	0.000	0.000
103	A	103	VAL	0	-0.068	-0.012	29.586	0.000	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.862	-0.883	31.824	-0.020	-0.020	0.000	0.000	0.000
105	A	105	LEU	0	-0.121	-0.093	33.936	0.000	0.000	0.000	0.000	0.000

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