FMO DATABASE

FMODB ID: 4J8LN

Calculation Name: 3BAT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BAT

Chain ID: A

ChEMBL ID:

UniProt ID: P03069

Base Structure: X-ray

Registration Date: 2023-09-23

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	77
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-369990.923758
FMO2-HF: Nuclear repulsion	337031.393333
FMO2-HF: Total energy	-32959.530425
FMO2-MP2: Total energy	-33053.598757

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:843:GLU)

Summations of interaction energy for fragment #1(A:843: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.
-28.46	-23.673	0.024	-2.311	-2.5	0.006

Interaction energy analysis for fragmet #1(A:843:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.954 / q_NPA : -0.977

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	845	GLU	-1	-0.916	-0.942	3.176	20.207	24.623	0.024	-2.266	-2.174	0.006
4	A	846	MET	0	-0.013	-0.023	4.541	-4.039	-3.668	0.000	-0.045	-0.326	0.000
5	A	847	LYS	1	0.860	0.943	5.068	-39.229	-39.229	0.000	0.000	0.000	0.000
6	A	848	GLU	-1	-0.871	-0.929	7.831	18.518	18.518	0.000	0.000	0.000	0.000
7	A	849	GLN	0	0.031	0.020	9.708	-1.806	-1.806	0.000	0.000	0.000	0.000
8	A	850	LEU	0	0.012	-0.014	8.550	-1.679	-1.679	0.000	0.000	0.000	0.000
9	A	851	LYS	1	0.960	0.979	10.473	-24.320	-24.320	0.000	0.000	0.000	0.000
10	A	852	GLN	0	-0.024	-0.004	13.457	-1.729	-1.729	0.000	0.000	0.000	0.000
11	A	853	MET	0	-0.055	-0.034	14.769	-0.858	-0.858	0.000	0.000	0.000	0.000
12	A	854	ASP	-1	-0.902	-0.939	15.018	16.999	16.999	0.000	0.000	0.000	0.000
13	A	855	LYS	1	0.960	0.986	17.544	-14.110	-14.110	0.000	0.000	0.000	0.000
14	A	856	MET	0	-0.016	-0.014	19.391	-0.747	-0.747	0.000	0.000	0.000	0.000
15	A	857	LYS	1	0.948	0.980	17.886	-15.738	-15.738	0.000	0.000	0.000	0.000
16	A	858	GLU	-1	-0.968	-0.983	20.550	13.298	13.298	0.000	0.000	0.000	0.000
17	A	859	ASP	-1	-0.900	-0.968	23.667	11.203	11.203	0.000	0.000	0.000	0.000
18	A	860	LEU	0	-0.041	-0.001	25.022	-0.491	-0.491	0.000	0.000	0.000	0.000
19	A	861	ALA	0	0.040	0.021	26.275	-0.446	-0.446	0.000	0.000	0.000	0.000
20	A	862	LYS	1	0.886	0.935	26.626	-11.488	-11.488	0.000	0.000	0.000	0.000
21	A	863	THR	0	0.014	0.000	29.309	-0.411	-0.411	0.000	0.000	0.000	0.000
22	A	864	GLU	-1	-0.930	-0.970	30.018	9.615	9.615	0.000	0.000	0.000	0.000
23	A	865	ARG	1	0.891	0.954	28.692	-10.264	-10.264	0.000	0.000	0.000	0.000
24	A	866	ILE	0	0.046	0.028	33.783	-0.226	-0.226	0.000	0.000	0.000	0.000
25	A	867	LYS	1	0.941	0.981	35.018	-8.683	-8.683	0.000	0.000	0.000	0.000
26	A	868	LYS	1	0.907	0.954	36.697	-7.947	-7.947	0.000	0.000	0.000	0.000
27	A	869	GLU	-1	-0.905	-0.953	38.416	7.649	7.649	0.000	0.000	0.000	0.000
28	A	870	LEU	0	-0.027	-0.021	38.841	-0.233	-0.233	0.000	0.000	0.000	0.000
29	A	871	GLU	-1	-0.945	-0.979	39.755	7.477	7.477	0.000	0.000	0.000	0.000
30	A	872	GLU	-1	-0.907	-0.954	41.840	7.173	7.173	0.000	0.000	0.000	0.000
31	A	873	GLN	0	-0.005	-0.001	43.487	-0.241	-0.241	0.000	0.000	0.000	0.000
32	A	874	ASN	0	-0.048	-0.018	45.804	-0.230	-0.230	0.000	0.000	0.000	0.000
33	A	875	VAL	0	0.029	0.003	46.955	-0.158	-0.158	0.000	0.000	0.000	0.000
34	A	876	THR	0	0.025	0.019	48.715	-0.152	-0.152	0.000	0.000	0.000	0.000
35	A	877	LEU	0	-0.035	-0.023	49.158	-0.153	-0.153	0.000	0.000	0.000	0.000
36	A	878	LEU	0	-0.063	-0.034	50.427	-0.164	-0.164	0.000	0.000	0.000	0.000
37	A	879	GLU	-1	-0.934	-0.962	53.185	5.766	5.766	0.000	0.000	0.000	0.000
38	A	880	GLN	0	0.033	0.014	54.201	-0.097	-0.097	0.000	0.000	0.000	0.000
39	A	881	LYS	1	0.931	0.967	55.637	-5.599	-5.599	0.000	0.000	0.000	0.000
40	A	882	ASN	0	-0.024	-0.016	57.191	-0.169	-0.169	0.000	0.000	0.000	0.000
41	A	883	ASP	-1	-0.884	-0.921	59.456	5.167	5.167	0.000	0.000	0.000	0.000
42	A	884	LEU	0	-0.052	-0.034	59.700	-0.118	-0.118	0.000	0.000	0.000	0.000
43	A	885	PHE	0	-0.015	-0.021	59.685	-0.069	-0.069	0.000	0.000	0.000	0.000
44	A	886	GLY	0	0.010	0.013	63.856	-0.090	-0.090	0.000	0.000	0.000	0.000
45	A	887	SER	0	-0.005	-0.010	65.390	-0.101	-0.101	0.000	0.000	0.000	0.000
46	A	888	MET	0	-0.029	-0.023	66.047	-0.050	-0.050	0.000	0.000	0.000	0.000
47	A	889	LYS	1	0.909	0.984	68.186	-4.441	-4.441	0.000	0.000	0.000	0.000
48	A	890	GLN	0	-0.009	-0.014	70.065	-0.071	-0.071	0.000	0.000	0.000	0.000
49	A	891	LEU	0	-0.045	-0.018	69.958	-0.083	-0.083	0.000	0.000	0.000	0.000
50	A	892	GLU	-1	-0.911	-0.961	70.542	4.420	4.420	0.000	0.000	0.000	0.000
51	A	893	ASP	-1	-0.836	-0.917	74.161	4.208	4.208	0.000	0.000	0.000	0.000
52	A	894	LYS	1	0.850	0.931	75.964	-4.093	-4.093	0.000	0.000	0.000	0.000
53	A	895	VAL	0	-0.012	-0.014	76.085	-0.070	-0.070	0.000	0.000	0.000	0.000
54	A	896	GLU	-1	-0.890	-0.942	78.402	3.838	3.838	0.000	0.000	0.000	0.000
55	A	897	GLU	-1	-0.874	-0.939	80.180	3.834	3.834	0.000	0.000	0.000	0.000
56	A	898	LEU	0	-0.025	-0.037	80.705	-0.067	-0.067	0.000	0.000	0.000	0.000
57	A	899	LEU	0	-0.011	0.009	80.915	-0.061	-0.061	0.000	0.000	0.000	0.000
58	A	900	SER	0	0.000	0.004	83.979	-0.068	-0.068	0.000	0.000	0.000	0.000
59	A	901	LYS	1	0.840	0.917	84.958	-3.797	-3.797	0.000	0.000	0.000	0.000
60	A	902	ASN	0	0.017	0.001	85.972	-0.067	-0.067	0.000	0.000	0.000	0.000
61	A	903	TYR	0	0.043	0.044	88.790	-0.050	-0.050	0.000	0.000	0.000	0.000
62	A	904	HIS	0	-0.003	0.003	90.676	-0.050	-0.050	0.000	0.000	0.000	0.000
63	A	905	LEU	0	-0.007	-0.014	90.455	-0.052	-0.052	0.000	0.000	0.000	0.000
64	A	906	GLU	-1	-0.913	-0.960	91.621	3.453	3.453	0.000	0.000	0.000	0.000
65	A	907	ASN	0	-0.025	-0.011	94.203	-0.059	-0.059	0.000	0.000	0.000	0.000
66	A	908	GLU	-1	-0.807	-0.882	96.603	3.175	3.175	0.000	0.000	0.000	0.000
67	A	909	VAL	0	-0.018	0.000	96.381	-0.049	-0.049	0.000	0.000	0.000	0.000
68	A	910	ALA	0	-0.032	-0.022	99.026	-0.047	-0.047	0.000	0.000	0.000	0.000
69	A	911	ARG	1	0.786	0.862	100.927	-3.188	-3.188	0.000	0.000	0.000	0.000
70	A	912	LEU	0	0.013	-0.010	100.573	-0.042	-0.042	0.000	0.000	0.000	0.000
71	A	913	LYS	1	0.934	0.976	100.949	-3.200	-3.200	0.000	0.000	0.000	0.000
72	A	914	LYS	1	0.917	0.957	103.314	-3.121	-3.121	0.000	0.000	0.000	0.000
73	A	915	LEU	0	-0.054	-0.010	106.400	-0.032	-0.032	0.000	0.000	0.000	0.000
74	A	916	VAL	0	-0.012	-0.001	107.013	-0.030	-0.030	0.000	0.000	0.000	0.000
75	A	917	GLY	0	-0.010	0.011	109.470	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	918	GLU	-1	-0.944	-0.974	104.661	3.063	3.063	0.000	0.000	0.000	0.000
77	A	919	ARG	1	0.935	0.968	102.906	-2.927	-2.927	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:843:GLU)