FMO DATABASE

FMODB ID: QV6RY

Calculation Name: 4EZA-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EZA

Chain ID: B

ChEMBL ID:

UniProt ID: Q13576

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:

Apendix: None

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	94
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-703450.524151
FMO2-HF: Nuclear repulsion	665527.406838
FMO2-HF: Total energy	-37923.117313
FMO2-MP2: Total energy	-38033.317226

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(B:2:LYS)

Summations of interaction energy for fragment #1(B:2:LYS)

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.
-39.655	-37.065	8.291	-5.771	-5.111	-0.061

Interaction energy analysis for fragmet #1(B:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.959 / q_NPA : 0.978

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	B	4	VAL	0	-0.009	0.014	1.866	-46.573	-44.432	8.291	-5.694	-4.738	-0.061
4	B	5	LYS	1	0.820	0.896	3.828	54.499	54.851	0.000	-0.043	-0.310	0.000
5	B	6	TYR	0	0.044	0.009	6.101	1.098	1.098	0.000	0.000	0.000	0.000
6	B	7	THR	0	0.043	0.027	9.413	1.106	1.106	0.000	0.000	0.000	0.000
7	B	8	ALA	0	0.076	0.022	12.273	0.302	0.302	0.000	0.000	0.000	0.000
8	B	9	ALA	0	-0.008	0.000	15.661	0.794	0.794	0.000	0.000	0.000	0.000
9	B	10	LYS	1	0.849	0.911	11.937	20.856	20.856	0.000	0.000	0.000	0.000
10	B	11	LEU	0	-0.009	-0.018	12.572	0.482	0.482	0.000	0.000	0.000	0.000
11	B	12	HIS	0	-0.054	-0.009	15.676	1.119	1.119	0.000	0.000	0.000	0.000
12	B	13	GLU	-1	-0.842	-0.904	16.928	-17.848	-17.848	0.000	0.000	0.000	0.000
13	B	14	LYS	1	0.842	0.928	12.237	24.288	24.288	0.000	0.000	0.000	0.000
14	B	15	GLY	0	0.049	0.044	18.416	0.382	0.382	0.000	0.000	0.000	0.000
15	B	16	VAL	0	-0.045	-0.023	15.780	0.232	0.232	0.000	0.000	0.000	0.000
16	B	17	LEU	0	-0.003	0.006	17.684	0.212	0.212	0.000	0.000	0.000	0.000
17	B	18	LEU	0	-0.045	-0.038	19.701	0.439	0.439	0.000	0.000	0.000	0.000
18	B	19	ASP	-1	-0.861	-0.949	23.080	-12.078	-12.078	0.000	0.000	0.000	0.000
19	B	20	ILE	0	-0.070	-0.036	18.799	-0.700	-0.700	0.000	0.000	0.000	0.000
20	B	21	ASP	-1	-0.726	-0.862	23.394	-11.670	-11.670	0.000	0.000	0.000	0.000
21	B	22	ASP	-1	-0.865	-0.920	25.882	-11.560	-11.560	0.000	0.000	0.000	0.000
22	B	23	LEU	0	-0.069	-0.014	20.652	-0.136	-0.136	0.000	0.000	0.000	0.000
23	B	24	GLN	0	0.084	0.044	25.223	-0.300	-0.300	0.000	0.000	0.000	0.000
24	B	25	THR	0	0.126	0.054	23.813	-0.473	-0.473	0.000	0.000	0.000	0.000
25	B	26	ASN	0	-0.064	-0.034	22.667	-0.816	-0.816	0.000	0.000	0.000	0.000
26	B	27	GLN	0	-0.006	-0.031	21.747	-0.649	-0.649	0.000	0.000	0.000	0.000
27	B	28	PHE	0	0.050	0.025	18.837	-0.953	-0.953	0.000	0.000	0.000	0.000
28	B	29	LYS	1	0.891	0.953	16.550	13.599	13.599	0.000	0.000	0.000	0.000
29	B	30	ASN	0	-0.027	-0.010	15.599	-1.379	-1.379	0.000	0.000	0.000	0.000
30	B	31	VAL	0	0.043	0.040	15.348	-0.322	-0.322	0.000	0.000	0.000	0.000
31	B	32	THR	0	-0.094	-0.045	8.961	-1.375	-1.375	0.000	0.000	0.000	0.000
32	B	33	PHE	0	0.039	0.021	11.002	1.139	1.139	0.000	0.000	0.000	0.000
33	B	34	ASP	-1	-0.803	-0.877	7.285	-43.154	-43.154	0.000	0.000	0.000	0.000
34	B	35	ILE	0	0.002	-0.003	7.043	3.763	3.763	0.000	0.000	0.000	0.000
35	B	36	ILE	0	-0.034	-0.032	4.031	-8.278	-8.181	0.000	-0.034	-0.063	0.000
36	B	37	ALA	0	0.034	0.030	4.994	3.664	3.664	0.000	0.000	0.000	0.000
37	B	38	THR	0	-0.011	-0.029	6.633	-0.138	-0.138	0.000	0.000	0.000	0.000
38	B	39	GLU	-1	-0.952	-0.977	9.192	-17.111	-17.111	0.000	0.000	0.000	0.000
39	B	40	ASP	-1	-0.880	-0.921	11.445	-14.633	-14.633	0.000	0.000	0.000	0.000
40	B	41	VAL	0	-0.029	-0.037	11.937	-1.002	-1.002	0.000	0.000	0.000	0.000
41	B	42	GLY	0	-0.031	-0.009	12.933	-0.601	-0.601	0.000	0.000	0.000	0.000
42	B	43	ILE	0	0.008	0.011	13.235	0.168	0.168	0.000	0.000	0.000	0.000
43	B	44	PHE	0	0.013	0.015	9.130	-1.822	-1.822	0.000	0.000	0.000	0.000
44	B	45	ASP	-1	-0.710	-0.804	9.148	-22.112	-22.112	0.000	0.000	0.000	0.000
45	B	46	VAL	0	-0.008	-0.014	9.705	-3.471	-3.471	0.000	0.000	0.000	0.000
46	B	47	ARG	1	0.765	0.851	9.443	27.220	27.220	0.000	0.000	0.000	0.000
47	B	48	SER	0	0.020	0.016	12.092	-1.981	-1.981	0.000	0.000	0.000	0.000
48	B	49	LYS	1	0.838	0.902	9.414	30.310	30.310	0.000	0.000	0.000	0.000
49	B	50	PHE	0	0.031	0.003	14.100	0.104	0.104	0.000	0.000	0.000	0.000
50	B	51	LEU	0	-0.002	-0.008	16.325	0.162	0.162	0.000	0.000	0.000	0.000
51	B	52	GLY	0	-0.021	-0.007	12.708	0.240	0.240	0.000	0.000	0.000	0.000
52	B	53	VAL	0	-0.008	0.006	13.568	-0.885	-0.885	0.000	0.000	0.000	0.000
53	B	54	GLU	-1	-0.826	-0.917	11.893	-24.890	-24.890	0.000	0.000	0.000	0.000
54	B	55	MET	0	-0.033	-0.011	15.298	0.938	0.938	0.000	0.000	0.000	0.000
55	B	56	GLU	-1	-0.894	-0.941	17.128	-14.308	-14.308	0.000	0.000	0.000	0.000
56	B	57	LYS	1	0.809	0.878	11.897	19.203	19.203	0.000	0.000	0.000	0.000
57	B	58	VAL	0	0.026	0.023	14.913	1.170	1.170	0.000	0.000	0.000	0.000
58	B	59	GLN	0	-0.047	-0.041	13.124	-1.921	-1.921	0.000	0.000	0.000	0.000
59	B	60	LEU	0	-0.012	-0.006	14.652	1.088	1.088	0.000	0.000	0.000	0.000
60	B	61	ASN	0	0.063	0.023	15.095	-1.338	-1.338	0.000	0.000	0.000	0.000
61	B	62	ILE	0	0.017	-0.006	15.480	0.602	0.602	0.000	0.000	0.000	0.000
62	B	63	GLN	0	0.043	0.004	17.953	0.817	0.817	0.000	0.000	0.000	0.000
63	B	64	ASP	-1	-0.831	-0.892	20.800	-12.544	-12.544	0.000	0.000	0.000	0.000
64	B	65	LEU	0	-0.043	-0.024	17.707	0.288	0.288	0.000	0.000	0.000	0.000
65	B	66	LEU	0	-0.031	-0.025	20.936	0.393	0.393	0.000	0.000	0.000	0.000
66	B	67	GLN	0	-0.030	-0.017	23.769	0.807	0.807	0.000	0.000	0.000	0.000
67	B	68	MET	0	-0.006	0.002	23.634	0.204	0.204	0.000	0.000	0.000	0.000
68	B	69	GLN	0	-0.039	-0.026	23.882	0.482	0.482	0.000	0.000	0.000	0.000
69	B	70	TYR	0	-0.033	-0.023	25.918	0.378	0.378	0.000	0.000	0.000	0.000
70	B	71	GLU	-1	-0.972	-0.966	29.676	-9.505	-9.505	0.000	0.000	0.000	0.000
71	B	72	GLY	0	-0.040	-0.013	30.801	0.245	0.245	0.000	0.000	0.000	0.000
72	B	73	VAL	0	-0.011	0.007	27.898	0.092	0.092	0.000	0.000	0.000	0.000
73	B	74	ALA	0	-0.011	-0.014	27.442	-0.403	-0.403	0.000	0.000	0.000	0.000
74	B	75	VAL	0	-0.073	-0.046	24.959	-0.569	-0.569	0.000	0.000	0.000	0.000
75	B	76	MET	0	0.048	0.040	20.348	0.408	0.408	0.000	0.000	0.000	0.000
76	B	77	LYS	1	0.784	0.883	23.586	11.947	11.947	0.000	0.000	0.000	0.000
77	B	78	MET	0	-0.042	0.001	15.624	-0.297	-0.297	0.000	0.000	0.000	0.000
78	B	79	PHE	0	0.051	0.010	15.725	-0.790	-0.790	0.000	0.000	0.000	0.000
79	B	80	ASP	-1	-0.812	-0.902	21.412	-12.159	-12.159	0.000	0.000	0.000	0.000
80	B	81	LYS	1	0.789	0.870	23.494	12.954	12.954	0.000	0.000	0.000	0.000
81	B	82	VAL	0	-0.060	-0.015	18.354	-0.021	-0.021	0.000	0.000	0.000	0.000
82	B	83	LYS	1	0.954	0.992	21.822	11.476	11.476	0.000	0.000	0.000	0.000
83	B	84	VAL	0	0.031	0.001	18.135	-0.415	-0.415	0.000	0.000	0.000	0.000
84	B	85	ASN	0	0.032	0.009	21.029	0.545	0.545	0.000	0.000	0.000	0.000
85	B	86	VAL	0	0.046	0.025	20.781	-0.928	-0.928	0.000	0.000	0.000	0.000
86	B	87	ASN	0	0.064	0.028	21.167	-0.673	-0.673	0.000	0.000	0.000	0.000
87	B	88	LEU	0	-0.038	-0.023	19.254	-0.562	-0.562	0.000	0.000	0.000	0.000
88	B	89	LEU	0	0.014	0.011	15.360	-1.321	-1.321	0.000	0.000	0.000	0.000
89	B	90	ILE	0	0.030	0.019	16.327	-1.342	-1.342	0.000	0.000	0.000	0.000
90	B	91	TYR	0	0.011	0.008	16.698	-1.315	-1.315	0.000	0.000	0.000	0.000
91	B	92	LEU	0	-0.072	-0.045	11.904	-1.107	-1.107	0.000	0.000	0.000	0.000
92	B	93	LEU	0	-0.039	-0.019	12.046	-2.188	-2.188	0.000	0.000	0.000	0.000
93	B	94	ASN	0	-0.054	-0.008	11.911	-0.349	-0.349	0.000	0.000	0.000	0.000
94	B	95	LYS	1	0.896	0.966	10.760	21.095	21.095	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:LYS)