FMO DATABASE

FMODB ID: N1MNQ

Calculation Name: 4QYB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QYB

Chain ID: A

ChEMBL ID:

UniProt ID: B4EGA9

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	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	120
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-877452.330819
FMO2-HF: Nuclear repulsion	832877.409884
FMO2-HF: Total energy	-44574.920935
FMO2-MP2: Total energy	-44704.425931

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:HIS)

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

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.
-1.386	0.624	-0.015	-0.784	-1.212	0.001

Interaction energy analysis for fragmet #1(A:-1:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.017

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	1	MET	0	-0.012	0.004	3.869	1.277	2.812	-0.014	-0.733	-0.788	0.001
4	A	2	GLN	0	0.067	0.041	6.187	-0.248	-0.248	0.000	0.000	0.000	0.000
5	A	3	VAL	0	0.018	-0.002	9.152	-0.032	-0.032	0.000	0.000	0.000	0.000
6	A	4	GLN	0	-0.085	-0.048	12.360	-0.020	-0.020	0.000	0.000	0.000	0.000
7	A	5	ASP	-1	-0.891	-0.960	10.318	0.432	0.432	0.000	0.000	0.000	0.000
8	A	6	LEU	0	-0.043	0.002	10.526	0.009	0.009	0.000	0.000	0.000	0.000
9	A	7	THR	0	-0.004	-0.019	12.676	0.028	0.028	0.000	0.000	0.000	0.000
10	A	8	GLY	0	0.024	0.014	14.840	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	9	ALA	0	0.065	0.027	16.515	-0.033	-0.033	0.000	0.000	0.000	0.000
12	A	10	ALA	0	0.069	0.034	11.826	-0.050	-0.050	0.000	0.000	0.000	0.000
13	A	11	LEU	0	-0.048	-0.014	13.947	-0.080	-0.080	0.000	0.000	0.000	0.000
14	A	12	ASP	-1	-0.832	-0.900	15.787	-0.204	-0.204	0.000	0.000	0.000	0.000
15	A	13	TYR	0	0.055	0.021	13.000	0.031	0.031	0.000	0.000	0.000	0.000
16	A	14	TRP	0	0.021	0.015	9.949	-0.055	-0.055	0.000	0.000	0.000	0.000
17	A	15	VAL	0	-0.006	-0.010	16.193	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	16	ALA	0	-0.005	-0.002	19.676	0.002	0.002	0.000	0.000	0.000	0.000
19	A	17	THR	0	-0.031	-0.029	14.848	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	18	ALA	0	-0.045	-0.020	18.130	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	19	GLU	-1	-0.850	-0.891	19.739	-0.237	-0.237	0.000	0.000	0.000	0.000
22	A	20	GLY	0	-0.018	-0.002	21.259	0.026	0.026	0.000	0.000	0.000	0.000
23	A	21	HIS	0	-0.002	0.008	21.828	0.013	0.013	0.000	0.000	0.000	0.000
24	A	22	GLU	-1	-0.829	-0.930	21.220	-0.370	-0.370	0.000	0.000	0.000	0.000
25	A	23	VAL	0	-0.083	-0.053	19.921	0.022	0.022	0.000	0.000	0.000	0.000
26	A	24	PRO	0	0.030	0.032	17.445	0.045	0.045	0.000	0.000	0.000	0.000
27	A	25	ARG	1	0.795	0.849	17.040	0.194	0.194	0.000	0.000	0.000	0.000
28	A	26	ALA	0	0.056	0.015	14.354	0.029	0.029	0.000	0.000	0.000	0.000
29	A	27	ASP	-1	-0.785	-0.839	15.572	-0.168	-0.168	0.000	0.000	0.000	0.000
30	A	28	ALA	0	0.011	-0.007	17.283	0.004	0.004	0.000	0.000	0.000	0.000
31	A	29	SER	0	-0.041	-0.015	18.303	0.016	0.016	0.000	0.000	0.000	0.000
32	A	30	GLY	0	-0.029	-0.016	20.232	0.009	0.009	0.000	0.000	0.000	0.000
33	A	31	CYS	0	-0.083	-0.016	18.907	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	32	THR	0	-0.042	-0.022	20.463	0.025	0.025	0.000	0.000	0.000	0.000
35	A	33	SER	0	0.014	-0.006	21.612	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	34	ILE	0	-0.063	-0.005	23.718	0.037	0.037	0.000	0.000	0.000	0.000
37	A	35	ARG	1	0.835	0.892	25.304	0.171	0.171	0.000	0.000	0.000	0.000
38	A	36	GLU	-1	-0.862	-0.941	27.702	-0.176	-0.176	0.000	0.000	0.000	0.000
39	A	37	PRO	0	-0.032	-0.011	30.225	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	38	GLY	0	-0.018	-0.005	31.619	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	39	GLY	0	-0.006	0.006	30.981	0.016	0.016	0.000	0.000	0.000	0.000
42	A	40	VAL	0	-0.024	-0.018	30.458	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	41	PRO	0	-0.016	-0.003	25.672	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	42	THR	0	-0.028	-0.020	27.064	0.024	0.024	0.000	0.000	0.000	0.000
45	A	43	PRO	0	0.006	-0.008	25.332	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	44	PHE	0	0.000	0.018	22.338	0.007	0.007	0.000	0.000	0.000	0.000
47	A	45	ALA	0	0.012	0.015	22.392	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	46	PRO	0	0.053	0.027	21.752	0.027	0.027	0.000	0.000	0.000	0.000
49	A	47	SER	0	-0.038	-0.052	19.851	0.025	0.025	0.000	0.000	0.000	0.000
50	A	48	SER	0	-0.068	-0.054	21.954	0.027	0.027	0.000	0.000	0.000	0.000
51	A	49	SER	0	-0.010	-0.005	24.632	0.019	0.019	0.000	0.000	0.000	0.000
52	A	50	TRP	0	0.036	-0.003	27.329	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	51	ALA	0	-0.022	-0.005	29.685	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	52	ASP	-1	-0.745	-0.850	26.554	-0.157	-0.157	0.000	0.000	0.000	0.000
55	A	53	GLY	0	0.036	0.001	26.499	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	54	GLY	0	-0.009	-0.001	27.213	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	55	PRO	0	0.001	-0.009	30.620	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	56	ILE	0	-0.003	0.014	24.913	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	57	VAL	0	-0.037	-0.034	27.457	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	58	GLU	-1	-0.970	-0.982	29.444	-0.093	-0.093	0.000	0.000	0.000	0.000
61	A	59	ARG	1	0.731	0.838	27.986	0.219	0.219	0.000	0.000	0.000	0.000
62	A	60	LEU	0	0.004	0.012	25.525	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	61	PRO	0	0.022	0.021	28.084	0.016	0.016	0.000	0.000	0.000	0.000
64	A	62	PHE	0	-0.009	-0.030	24.612	0.003	0.003	0.000	0.000	0.000	0.000
65	A	63	ALA	0	-0.024	-0.002	29.874	0.010	0.010	0.000	0.000	0.000	0.000
66	A	64	GLY	0	-0.008	-0.004	30.439	0.011	0.011	0.000	0.000	0.000	0.000
67	A	65	PHE	0	0.001	-0.009	26.456	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	66	GLU	-1	-0.842	-0.888	28.746	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	67	ARG	1	0.942	0.967	28.619	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	68	ASP	-1	-0.773	-0.836	29.673	0.034	0.034	0.000	0.000	0.000	0.000
71	A	69	GLY	0	0.013	0.002	32.199	0.004	0.004	0.000	0.000	0.000	0.000
72	A	70	GLY	0	-0.029	-0.006	33.874	0.001	0.001	0.000	0.000	0.000	0.000
73	A	71	ARG	1	0.845	0.911	31.923	-0.036	-0.036	0.000	0.000	0.000	0.000
74	A	72	GLY	0	0.037	0.021	27.915	0.002	0.002	0.000	0.000	0.000	0.000
75	A	73	ALA	0	-0.015	-0.012	23.451	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	74	TRP	0	-0.010	-0.011	24.637	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	75	ARG	1	0.771	0.832	23.899	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	76	ALA	0	0.008	-0.001	23.875	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	77	VAL	0	-0.013	-0.003	25.210	0.001	0.001	0.000	0.000	0.000	0.000
80	A	78	LEU	0	0.005	0.013	23.383	0.001	0.001	0.000	0.000	0.000	0.000
81	A	79	HIS	0	-0.019	-0.025	26.589	0.007	0.007	0.000	0.000	0.000	0.000
82	A	80	ARG	1	0.873	0.948	23.282	0.196	0.196	0.000	0.000	0.000	0.000
83	A	81	ALA	0	0.019	0.004	27.914	0.017	0.017	0.000	0.000	0.000	0.000
84	A	82	VAL	0	-0.029	-0.028	29.780	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	83	PRO	0	0.036	0.046	32.053	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	84	ALA	0	0.023	0.003	33.110	0.003	0.003	0.000	0.000	0.000	0.000
87	A	85	ALA	0	-0.004	-0.019	36.218	0.003	0.003	0.000	0.000	0.000	0.000
88	A	86	GLY	0	0.005	0.003	38.236	0.007	0.007	0.000	0.000	0.000	0.000
89	A	87	GLU	-1	-0.882	-0.918	31.397	-0.114	-0.114	0.000	0.000	0.000	0.000
90	A	88	ARG	1	0.892	0.927	32.823	0.075	0.075	0.000	0.000	0.000	0.000
91	A	89	CYS	0	-0.007	-0.003	27.712	0.001	0.001	0.000	0.000	0.000	0.000
92	A	90	THR	0	-0.058	-0.028	27.065	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	91	PHE	0	0.040	0.035	20.496	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	92	ASN	0	0.051	0.016	22.601	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	93	GLN	0	0.039	0.040	17.483	0.042	0.042	0.000	0.000	0.000	0.000
96	A	94	SER	0	0.046	0.011	19.535	0.002	0.002	0.000	0.000	0.000	0.000
97	A	95	GLY	0	0.033	0.021	19.199	0.002	0.002	0.000	0.000	0.000	0.000
98	A	96	PRO	0	-0.010	0.001	19.926	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	97	THR	0	-0.010	-0.007	22.931	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	98	LEU	0	0.028	0.026	23.917	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	99	LEU	0	0.021	0.030	24.315	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	100	ILE	0	0.017	0.009	18.459	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	101	ALA	0	-0.017	0.001	20.034	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	102	ALA	0	0.033	0.016	21.680	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	103	MET	0	-0.014	0.008	19.917	-0.033	-0.033	0.000	0.000	0.000	0.000
106	A	104	ARG	1	0.837	0.908	14.880	-0.064	-0.064	0.000	0.000	0.000	0.000
107	A	105	THR	0	-0.039	-0.036	17.993	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	106	LEU	0	0.004	0.014	20.582	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	107	VAL	0	0.020	0.025	14.591	-0.038	-0.038	0.000	0.000	0.000	0.000
110	A	108	ALA	0	0.020	0.010	16.011	-0.070	-0.070	0.000	0.000	0.000	0.000
111	A	109	SER	0	-0.117	-0.084	17.079	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	110	THR	0	-0.055	-0.024	17.382	0.010	0.010	0.000	0.000	0.000	0.000
113	A	111	PHE	0	-0.036	-0.032	12.473	-0.068	-0.068	0.000	0.000	0.000	0.000
114	A	112	GLY	0	0.012	0.027	12.984	-0.110	-0.110	0.000	0.000	0.000	0.000
115	A	113	ASP	-1	-0.906	-0.972	12.352	-0.193	-0.193	0.000	0.000	0.000	0.000
116	A	114	ASP	-1	-0.959	-0.968	6.797	-1.274	-1.274	0.000	0.000	0.000	0.000
117	A	115	VAL	0	0.050	0.033	8.303	-0.142	-0.142	0.000	0.000	0.000	0.000
118	A	116	PRO	0	-0.024	-0.006	4.978	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	117	ASP	-1	-0.865	-0.938	4.315	-0.431	0.044	-0.001	-0.051	-0.424	0.000
120	A	118	LEU	0	-0.131	-0.052	6.112	0.397	0.397	0.000	0.000	0.000	0.000

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