FMO DATABASE

FMODB ID: M3G2Z

Calculation Name: 4BG7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BG7

Chain ID: A

ChEMBL ID:

UniProt ID: Q6QGH2

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	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	97
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-702765.46651
FMO2-HF: Nuclear repulsion	662926.636946
FMO2-HF: Total energy	-39838.829564
FMO2-MP2: Total energy	-39957.268514

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:3:GLU)

Summations of interaction energy for fragment #1(A:3: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.
55.483	63.01	2.617	-4.518	-5.625	0.04

Interaction energy analysis for fragmet #1(A:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.930 / q_NPA : -0.975

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	5	VAL	0	0.048	0.011	3.841	0.555	2.603	-0.025	-1.095	-0.927	0.004
4	A	6	ASN	0	-0.085	-0.035	7.033	-2.298	-2.298	0.000	0.000	0.000	0.000
5	A	7	GLN	0	-0.002	-0.018	9.734	-1.615	-1.615	0.000	0.000	0.000	0.000
6	A	8	ASN	0	0.021	0.024	13.046	-0.922	-0.922	0.000	0.000	0.000	0.000
7	A	9	TYR	0	0.005	0.000	13.002	1.762	1.762	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-1.000	-1.001	14.878	14.842	14.842	0.000	0.000	0.000	0.000
9	A	11	GLY	0	-0.030	-0.023	13.834	1.102	1.102	0.000	0.000	0.000	0.000
10	A	12	HIS	0	-0.029	0.035	9.348	0.325	0.325	0.000	0.000	0.000	0.000
11	A	13	VAL	0	-0.007	-0.010	14.159	-1.534	-1.534	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.846	-0.916	15.087	18.890	18.890	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.881	-0.943	14.767	19.636	19.636	0.000	0.000	0.000	0.000
14	A	16	GLN	0	-0.090	-0.055	16.639	-0.051	-0.051	0.000	0.000	0.000	0.000
15	A	17	SER	0	0.012	-0.005	17.455	0.448	0.448	0.000	0.000	0.000	0.000
16	A	18	ILE	0	-0.019	-0.008	19.912	-0.825	-0.825	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.019	-0.010	21.663	0.496	0.496	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.038	0.004	19.674	0.074	0.074	0.000	0.000	0.000	0.000
19	A	21	TRP	0	0.034	0.006	22.604	-0.409	-0.409	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.899	-0.961	26.027	11.433	11.433	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.851	0.911	28.010	-10.379	-10.379	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.917	-0.944	29.901	9.337	9.337	0.000	0.000	0.000	0.000
23	A	25	GLY	0	0.052	0.015	31.044	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.936	-0.943	24.940	12.739	12.739	0.000	0.000	0.000	0.000
25	A	27	GLN	0	0.049	0.024	24.783	0.134	0.134	0.000	0.000	0.000	0.000
26	A	28	VAL	0	-0.045	-0.026	20.646	0.522	0.522	0.000	0.000	0.000	0.000
27	A	29	ARG	1	0.896	0.938	20.384	-13.326	-13.326	0.000	0.000	0.000	0.000
28	A	30	LEU	0	0.025	0.018	15.601	0.870	0.870	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.069	-0.040	14.589	-1.132	-1.132	0.000	0.000	0.000	0.000
30	A	32	VAL	0	0.008	0.017	11.846	1.823	1.823	0.000	0.000	0.000	0.000
31	A	33	SER	0	-0.019	-0.045	11.566	-1.602	-1.602	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.871	-0.928	10.694	25.373	25.373	0.000	0.000	0.000	0.000
33	A	35	PHE	0	-0.014	-0.014	7.692	-2.324	-2.324	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.837	0.910	5.054	-28.951	-28.951	0.000	0.000	0.000	0.000
35	A	37	GLY	0	0.034	0.002	7.464	2.180	2.180	0.000	0.000	0.000	0.000
36	A	38	ASN	0	-0.032	0.012	4.825	2.451	2.587	-0.001	-0.008	-0.127	0.000
37	A	39	LEU	0	0.076	0.042	6.911	-2.607	-2.607	0.000	0.000	0.000	0.000
38	A	40	TYR	0	-0.047	-0.023	3.912	4.575	5.066	0.002	-0.147	-0.346	0.001
39	A	41	MET	0	0.000	0.008	8.117	-4.999	-4.999	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.007	-0.013	10.351	1.799	1.799	0.000	0.000	0.000	0.000
41	A	43	ILE	0	-0.020	0.011	12.917	-1.178	-1.178	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.822	0.912	16.328	-16.888	-16.888	0.000	0.000	0.000	0.000
43	A	45	TYR	0	0.027	-0.007	17.920	-0.150	-0.150	0.000	0.000	0.000	0.000
44	A	46	TRP	0	-0.028	-0.015	20.782	-0.375	-0.375	0.000	0.000	0.000	0.000
45	A	47	LEU	0	0.007	-0.002	24.456	-0.082	-0.082	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.010	0.026	27.659	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	49	ASP	-1	-0.805	-0.893	31.296	9.069	9.069	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.051	-0.050	33.624	-0.090	-0.090	0.000	0.000	0.000	0.000
49	A	51	ASN	0	-0.125	-0.058	36.611	-0.468	-0.468	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.929	-0.958	35.331	8.475	8.475	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.965	-0.971	32.918	9.116	9.116	0.000	0.000	0.000	0.000
52	A	54	TRP	0	-0.037	-0.031	27.786	0.271	0.271	0.000	0.000	0.000	0.000
53	A	55	PHE	0	-0.006	0.000	27.586	0.161	0.161	0.000	0.000	0.000	0.000
54	A	56	PRO	0	-0.005	0.008	22.351	0.273	0.273	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.001	-0.007	22.079	-0.051	-0.051	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.940	0.960	18.737	-12.917	-12.917	0.000	0.000	0.000	0.000
57	A	59	SER	0	0.047	0.028	17.867	0.919	0.919	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.049	0.012	16.645	-0.252	-0.252	0.000	0.000	0.000	0.000
59	A	61	PHE	0	-0.059	-0.014	11.907	0.071	0.071	0.000	0.000	0.000	0.000
60	A	62	SER	0	0.044	0.022	9.691	0.697	0.697	0.000	0.000	0.000	0.000
61	A	63	PHE	0	0.021	-0.001	6.349	0.169	0.169	0.000	0.000	0.000	0.000
62	A	64	PRO	0	0.047	0.040	2.352	-10.889	-7.887	2.325	-2.378	-2.949	0.025
63	A	65	TYR	0	0.026	0.042	4.996	-3.174	-3.124	-0.001	-0.006	-0.043	0.000
64	A	66	THR	0	0.063	0.034	2.825	-10.217	-8.595	0.318	-0.872	-1.068	0.010
65	A	67	LEU	0	0.043	0.020	6.084	-4.103	-4.103	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.904	-0.939	5.415	39.804	39.804	0.000	0.000	0.000	0.000
67	A	69	THR	0	-0.013	-0.034	4.654	-5.967	-5.789	-0.001	-0.012	-0.165	0.000
68	A	70	THR	0	-0.035	-0.043	7.436	-5.979	-5.979	0.000	0.000	0.000	0.000
69	A	71	SER	0	-0.010	-0.009	10.425	-3.842	-3.842	0.000	0.000	0.000	0.000
70	A	72	GLN	0	0.009	0.002	9.796	-2.631	-2.631	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.012	0.002	11.331	-2.121	-2.121	0.000	0.000	0.000	0.000
72	A	74	PHE	0	0.008	0.006	13.029	-2.182	-2.182	0.000	0.000	0.000	0.000
73	A	75	TYR	0	0.015	0.014	14.939	-1.351	-1.351	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.011	0.012	14.911	-1.361	-1.361	0.000	0.000	0.000	0.000
75	A	77	PHE	0	-0.012	-0.015	16.661	-1.311	-1.311	0.000	0.000	0.000	0.000
76	A	78	THR	0	-0.042	-0.047	18.533	-1.270	-1.270	0.000	0.000	0.000	0.000
77	A	79	GLN	0	0.030	0.029	19.794	-0.597	-0.597	0.000	0.000	0.000	0.000
78	A	80	ILE	0	0.009	0.008	19.106	-0.776	-0.776	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.026	-0.024	22.445	-0.840	-0.840	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.046	-0.030	24.370	-0.786	-0.786	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.930	-0.964	23.751	12.826	12.826	0.000	0.000	0.000	0.000
82	A	84	SER	0	-0.082	-0.032	26.457	-0.458	-0.458	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.980	-0.979	28.657	9.403	9.403	0.000	0.000	0.000	0.000
84	A	86	VAL	0	-0.035	-0.023	27.693	-0.352	-0.352	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.018	-0.004	24.098	0.085	0.085	0.000	0.000	0.000	0.000
86	A	88	HIS	0	0.010	0.000	27.471	0.260	0.260	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.882	-0.944	30.210	9.590	9.590	0.000	0.000	0.000	0.000
88	A	90	VAL	0	-0.002	-0.005	25.114	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	91	GLN	0	0.008	-0.013	23.893	-0.317	-0.317	0.000	0.000	0.000	0.000
90	A	92	LYS	1	0.817	0.917	27.567	-9.272	-9.272	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.950	0.966	29.612	-10.091	-10.091	0.000	0.000	0.000	0.000
92	A	94	ALA	0	-0.009	-0.003	25.455	0.013	0.013	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.927	-0.965	27.558	11.532	11.532	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.905	-0.948	29.270	9.294	9.294	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.073	-0.037	27.433	-0.124	-0.124	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.901	0.982	25.645	-12.266	-12.266	0.000	0.000	0.000	0.000
97	A	99	ALA	0	-0.014	-0.002	28.927	-0.169	-0.169	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLU)