FMO DATABASE

FMODB ID: 94MV2

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	OptAll
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	-778695.951181
FMO2-HF: Nuclear repulsion	736016.336098
FMO2-HF: Total energy	-42679.615082
FMO2-MP2: Total energy	-42801.777176

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.
-1.313	1.413	0.007	-1.249	-1.485	-0.003

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 : 0.008 / 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

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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	3	GLU	-1	-0.911	-0.943	3.474	-0.954	1.685	0.008	-1.233	-1.415	-0.003
4	A	4	VAL	0	0.017	0.020	4.395	-0.343	-0.256	-0.001	-0.016	-0.070	0.000
5	A	5	CYS	0	-0.008	-0.001	7.983	-0.101	-0.101	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.088	0.034	9.867	0.046	0.046	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.052	0.017	12.457	0.020	0.020	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.005	0.020	13.314	0.006	0.006	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.842	-0.922	11.733	0.138	0.138	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.885	-0.944	14.570	0.006	0.006	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.002	-0.008	17.635	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.014	-0.015	16.317	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.740	0.871	15.553	-0.047	-0.047	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.023	0.004	20.793	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.029	-0.004	21.710	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.001	0.023	21.209	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.878	0.940	21.980	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.032	0.008	25.523	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	TRP	0	0.066	0.005	29.128	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.045	-0.039	26.477	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.080	0.037	28.404	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.009	0.000	29.117	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.020	-0.012	32.702	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.021	0.018	28.507	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.030	0.022	32.179	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.017	-0.034	33.717	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.030	0.002	35.968	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.052	-0.043	34.386	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.879	0.940	36.535	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.073	-0.015	39.467	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.026	-0.035	41.729	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.857	-0.922	43.114	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	CYS	0	-0.029	0.012	37.739	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.005	-0.016	39.120	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.006	0.002	41.498	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	HIS	0	0.010	-0.002	42.804	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.012	-0.021	40.860	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.029	-0.002	43.501	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.789	-0.863	44.104	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	MET	0	0.063	0.045	38.981	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.822	0.913	41.206	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.793	0.888	42.982	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.817	-0.887	42.344	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.010	0.012	35.936	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.876	0.940	39.442	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.018	0.003	38.653	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.019	0.027	36.025	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.047	0.014	38.925	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.068	0.022	39.874	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.989	0.992	37.447	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.011	0.007	35.673	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.041	0.022	35.675	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.010	0.005	37.033	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.043	-0.019	33.973	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.836	0.911	28.385	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.000	-0.004	32.762	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.042	-0.018	34.625	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.801	-0.870	27.612	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.011	-0.012	29.013	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.010	0.027	31.089	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.054	-0.033	29.495	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	TRP	0	-0.002	0.007	21.711	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.870	-0.917	28.033	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.024	0.006	26.623	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.022	-0.029	30.939	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.823	-0.892	34.480	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.908	0.952	37.225	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.013	-0.011	39.893	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.030	-0.030	42.818	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.049	0.027	46.033	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.022	-0.009	49.352	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.013	-0.029	52.509	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.003	-0.016	55.004	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.024	0.018	55.491	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.032	0.018	50.167	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.002	0.010	49.300	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.050	-0.031	44.226	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.026	-0.009	43.160	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.015	-0.024	38.424	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.058	0.027	38.859	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.065	-0.010	32.678	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.021	-0.005	31.883	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.785	-0.905	33.073	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.811	0.907	26.285	0.014	0.014	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.031	0.004	28.709	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.819	0.895	30.616	0.011	0.011	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.020	0.016	27.984	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.016	-0.015	24.311	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.007	-0.011	27.442	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.861	-0.920	29.759	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.053	-0.026	24.416	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.042	-0.028	25.492	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	HIS	0	0.002	0.009	27.658	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.020	-0.015	25.825	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.023	-0.003	23.544	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.873	-0.936	27.135	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.003	0.001	30.352	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	TRP	0	-0.011	0.000	25.230	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.015	-0.008	28.839	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.015	-0.025	30.553	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.086	-0.032	30.551	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.073	-0.035	28.094	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.065	-0.015	29.761	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.853	-0.886	31.878	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.133	-0.093	34.243	0.001	0.001	0.000	0.000	0.000	0.000

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